c-bone/Perov-5_clean · Datasets at Hugging Face

Database stringclasses 1 value	Material ID stringlengths 1 5	Reduced Formula stringlengths 4 7	CIF stringlengths 881 1.07k
Perov-5	3637	GeOsNOF	data_[Ge1Os1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0568] _cell_length_b [4.0568] _cell_length_c [4.0568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GeOsNOF] _chemical_formula_sum '[Ge1 Os1 N1 O1 F1]' _cell_volume [66.7664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.0000 0.0000 0.8954 1.0 Os Os1 1 0.5000 0.5000 0.5635 1.0 N N2 1 0.5000 0.0000 0.5901 1.0 O O3 1 0.5000 0.5000 0.0746 1.0 F F4 1 0.0000 0.5000 0.4697 1.0 ]
Perov-5	18702	CsCoN3	data_[Cs1Co1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2216] _cell_length_b [4.2216] _cell_length_c [4.2216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCoN3] _chemical_formula_sum '[Cs1 Co1 N3]' _cell_volume [75.2389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.0000 1.0 N N3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	796	ZnPdNO2	data_[Zn1Pd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0189] _cell_length_b [4.0189] _cell_length_c [4.0189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnPdNO2] _chemical_formula_sum '[Zn1 Pd1 N1 O2]' _cell_volume [64.9091] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.2133 1.0 Pd Pd1 1 0.5000 0.5000 0.4825 1.0 N N2 1 0.0000 0.5000 0.3469 1.0 O O3 1 0.5000 0.0000 0.3834 1.0 O O4 1 0.5000 0.5000 0.9617 1.0 ]
Perov-5	6564	LiIrN2O	data_[Li1Ir1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5653] _cell_length_b [3.5653] _cell_length_c [3.5653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiIrN2O] _chemical_formula_sum '[Li1 Ir1 N2 O1]' _cell_volume [45.3192] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	4108	NaPdNOF	data_[Na1Pd1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1863] _cell_length_b [4.1863] _cell_length_c [4.1863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaPdNOF] _chemical_formula_sum '[Na1 Pd1 N1 O1 F1]' _cell_volume [73.3634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1.0 Pd Pd1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	16825	AlCrN3	data_[Al1Cr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8357] _cell_length_b [3.8357] _cell_length_c [3.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlCrN3] _chemical_formula_sum '[Al1 Cr1 N3]' _cell_volume [56.4335] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.3311 1.0 Cr Cr1 1 0.5000 0.5000 0.5498 1.0 N N2 2 0.0000 0.5000 0.4205 1.0 N N3 1 0.5000 0.5000 0.9714 1.0 ]
Perov-5	8596	AsIrSO2	data_[As1Ir1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3491] _cell_length_b [4.3491] _cell_length_c [4.3491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AsIrSO2] _chemical_formula_sum '[As1 Ir1 S1 O2]' _cell_volume [82.2642] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.5000 0.5000 0.5630 1.0 Ir Ir1 1 0.0000 0.0000 0.2246 1.0 S S2 1 0.0000 0.5000 0.3376 1.0 O O3 1 0.5000 0.0000 0.3727 1.0 O O4 1 0.5000 0.5000 0.9610 1.0 ]
Perov-5	3404	NbGaNOF	data_[Nb1Ga1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9248] _cell_length_b [3.9248] _cell_length_c [3.9248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NbGaNOF] _chemical_formula_sum '[Nb1 Ga1 N1 O1 F1]' _cell_volume [60.4564] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1.0 Ga Ga1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	15446	AgSnO3	data_[Ag1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1828] _cell_length_b [4.1828] _cell_length_c [4.1828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AgSnO3] _chemical_formula_sum '[Ag1 Sn1 O3]' _cell_volume [73.1820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.4884 1.0 Sn Sn1 1 0.0000 0.0000 0.1146 1.0 O O2 2 0.0000 0.5000 0.4043 1.0 O O3 1 0.5000 0.5000 0.9820 1.0 ]
Perov-5	3377	TlInNOF	data_[Tl1In1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.5004] _cell_length_b [4.5004] _cell_length_c [4.5004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlInNOF] _chemical_formula_sum '[Tl1 In1 N1 O1 F1]' _cell_volume [91.1498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1.0 In In1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	9141	MgGaSO2	data_[Mg1Ga1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1905] _cell_length_b [4.1905] _cell_length_c [4.1905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgGaSO2] _chemical_formula_sum '[Mg1 Ga1 S1 O2]' _cell_volume [73.5847] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.7803 1.0 Ga Ga1 1 0.0000 0.0000 0.5656 1.0 S S2 1 0.0000 0.5000 0.2753 1.0 O O3 1 0.5000 0.0000 0.7137 1.0 O O4 1 0.5000 0.5000 0.2613 1.0 ]
Perov-5	2623	KNiNO2	data_[K1Ni1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3863] _cell_length_b [4.3863] _cell_length_c [4.3863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNiNO2] _chemical_formula_sum '[K1 Ni1 N1 O2]' _cell_volume [84.3891] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Ni Ni1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	17904	RbSrN3	data_[Rb1Sr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8410] _cell_length_b [4.8410] _cell_length_c [4.8410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSrN3] _chemical_formula_sum '[Rb1 Sr1 N3]' _cell_volume [113.4487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Sr Sr1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15357	AlTeO3	data_[Al1Te1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1455] _cell_length_b [4.1455] _cell_length_c [4.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlTeO3] _chemical_formula_sum '[Al1 Te1 O3]' _cell_volume [71.2392] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1.0 Te Te1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15440	BaMgO3	data_[Ba1Mg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6355] _cell_length_b [4.6355] _cell_length_c [4.6355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaMgO3] _chemical_formula_sum '[Ba1 Mg1 O3]' _cell_volume [99.6040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	1114	NbAlNO2	data_[Nb1Al1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7420] _cell_length_b [3.7420] _cell_length_c [3.7420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbAlNO2] _chemical_formula_sum '[Nb1 Al1 N1 O2]' _cell_volume [52.3956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.1396 1.0 Al Al1 1 0.5000 0.5000 0.5013 1.0 N N2 1 0.0000 0.5000 0.4337 1.0 O O3 1 0.5000 0.0000 0.4472 1.0 O O4 1 0.5000 0.5000 0.9811 1.0 ]
Perov-5	15786	CrReO3	data_[Cr1Re1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8337] _cell_length_b [3.8337] _cell_length_c [3.8337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrReO3] _chemical_formula_sum '[Cr1 Re1 O3]' _cell_volume [56.3448] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1.0 Re Re1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	12651	CdMoO2F	data_[Cd1Mo1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2928] _cell_length_b [4.2928] _cell_length_c [4.2928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdMoO2F] _chemical_formula_sum '[Cd1 Mo1 O2 F1]' _cell_volume [79.1105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1.0 Mo Mo1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	14522	SbAsO3	data_[Sb1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1460] _cell_length_b [4.1460] _cell_length_c [4.1460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SbAsO3] _chemical_formula_sum '[Sb1 As1 O3]' _cell_volume [71.2672] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.1568 1.0 As As1 1 0.5000 0.5000 0.5343 1.0 O O2 2 0.0000 0.5000 0.4264 1.0 O O3 1 0.5000 0.5000 0.9656 1.0 ]
Perov-5	9496	MgRhSO2	data_[Mg1Rh1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3336] _cell_length_b [4.3336] _cell_length_c [4.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgRhSO2] _chemical_formula_sum '[Mg1 Rh1 S1 O2]' _cell_volume [81.3849] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.1772 1.0 Rh Rh1 1 0.5000 0.5000 0.5466 1.0 S S2 1 0.0000 0.5000 0.3893 1.0 O O3 1 0.5000 0.0000 0.4154 1.0 O O4 1 0.5000 0.5000 0.9914 1.0 ]
Perov-5	1708	TaGeNO2	data_[Ta1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7599] _cell_length_b [3.7599] _cell_length_c [3.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaGeNO2] _chemical_formula_sum '[Ta1 Ge1 N1 O2]' _cell_volume [53.1524] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1.0 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	5561	ZrTiN2O	data_[Zr1Ti1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1443] _cell_length_b [4.1443] _cell_length_c [4.1443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTiN2O] _chemical_formula_sum '[Zr1 Ti1 N2 O1]' _cell_volume [71.1778] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5041 1.0 Ti Ti1 1 0.0000 0.0000 0.2678 1.0 N N2 2 0.0000 0.5000 0.3734 1.0 O O3 1 0.5000 0.5000 0.9665 1.0 ]
Perov-5	8991	CuNiSO2	data_[Cu1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0479] _cell_length_b [4.0479] _cell_length_c [4.0479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CuNiSO2] _chemical_formula_sum '[Cu1 Ni1 S1 O2]' _cell_volume [66.3292] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0999 1.0 Ni Ni1 1 0.5000 0.5000 0.5705 1.0 S S2 1 0.0000 0.5000 0.2584 1.0 O O3 1 0.5000 0.0000 0.5142 1.0 O O4 1 0.5000 0.5000 0.0336 1.0 ]
Perov-5	5080	YBiNOF	data_[Y1Bi1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4980] _cell_length_b [4.4980] _cell_length_c [4.4980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YBiNOF] _chemical_formula_sum '[Y1 Bi1 N1 O1 F1]' _cell_volume [91.0045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1.0 Bi Bi1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	3263	BaCrNOF	data_[Ba1Cr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.1075] _cell_length_b [5.1075] _cell_length_c [5.1075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaCrNOF] _chemical_formula_sum '[Ba1 Cr1 N1 O1 F1]' _cell_volume [133.2393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Cr Cr1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	15876	LaRuO3	data_[La1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0429] _cell_length_b [4.0429] _cell_length_c [4.0429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaRuO3] _chemical_formula_sum '[La1 Ru1 O3]' _cell_volume [66.0827] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1.0 Ru Ru1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	8643	TiGaSO2	data_[Ti1Ga1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2693] _cell_length_b [4.2693] _cell_length_c [4.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiGaSO2] _chemical_formula_sum '[Ti1 Ga1 S1 O2]' _cell_volume [77.8157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5819 1.0 Ga Ga1 1 0.0000 0.0000 0.0350 1.0 S S2 1 0.0000 0.5000 0.3537 1.0 O O3 1 0.5000 0.0000 0.5436 1.0 O O4 1 0.5000 0.5000 0.9807 1.0 ]
Perov-5	77	SrScNO2	data_[Sr1Sc1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4109] _cell_length_b [4.4109] _cell_length_c [4.4109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrScNO2] _chemical_formula_sum '[Sr1 Sc1 N1 O2]' _cell_volume [85.8207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5935 1.0 Sc Sc1 1 0.0000 0.0000 0.2294 1.0 N N2 1 0.0000 0.5000 0.1511 1.0 O O3 1 0.5000 0.0000 0.4105 1.0 O O4 1 0.5000 0.5000 0.0836 1.0 ]
Perov-5	1943	MnGeNO2	data_[Mn1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7803] _cell_length_b [3.7803] _cell_length_c [3.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnGeNO2] _chemical_formula_sum '[Mn1 Ge1 N1 O2]' _cell_volume [54.0211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1.0 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	11290	AgWO2F	data_[Ag1W1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1989] _cell_length_b [4.1989] _cell_length_c [4.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgWO2F] _chemical_formula_sum '[Ag1 W1 O2 F1]' _cell_volume [74.0305] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1.0 W W1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	9092	NaFeSO2	data_[Na1Fe1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1453] _cell_length_b [4.1453] _cell_length_c [4.1453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NaFeSO2] _chemical_formula_sum '[Na1 Fe1 S1 O2]' _cell_volume [71.2328] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.9456 1.0 Fe Fe1 1 0.5000 0.5000 0.5917 1.0 S S2 1 0.0000 0.5000 0.4062 1.0 O O3 1 0.5000 0.0000 0.5621 1.0 O O4 1 0.5000 0.5000 0.0134 1.0 ]
Perov-5	13224	RbGeO2F	data_[Rb1Ge1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0765] _cell_length_b [4.0765] _cell_length_c [4.0765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbGeO2F] _chemical_formula_sum '[Rb1 Ge1 O2 F1]' _cell_volume [67.7404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	12996	VCdO2F	data_[V1Cd1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2653] _cell_length_b [4.2653] _cell_length_c [4.2653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VCdO2F] _chemical_formula_sum '[V1 Cd1 O2 F1]' _cell_volume [77.5975] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	9052	CsTeSO2	data_[Cs1Te1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1356] _cell_length_b [5.1356] _cell_length_c [5.1356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsTeSO2] _chemical_formula_sum '[Cs1 Te1 S1 O2]' _cell_volume [135.4453] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Te Te1 1 0.0000 0.0000 0.0000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	14674	SrSnO3	data_[Sr1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.6350] _cell_length_b [4.6350] _cell_length_c [4.6350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrSnO3] _chemical_formula_sum '[Sr1 Sn1 O3]' _cell_volume [99.5730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5003 1.0 Sn Sn1 1 0.0000 0.0000 0.1445 1.0 O O2 2 0.0000 0.5000 0.3004 1.0 O O3 1 0.5000 0.5000 0.9962 1.0 ]
Perov-5	3941	AlBNOF	data_[Al1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5598] _cell_length_b [3.5598] _cell_length_c [3.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlBNOF] _chemical_formula_sum '[Al1 B1 N1 O1 F1]' _cell_volume [45.1108] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.1611 1.0 B B1 1 0.5000 0.5000 0.5599 1.0 N N2 1 0.5000 0.0000 0.4200 1.0 O O3 1 0.5000 0.5000 0.9448 1.0 F F4 1 0.0000 0.5000 0.4229 1.0 ]
Perov-5	18881	TlFeN3	data_[Tl1Fe1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8301] _cell_length_b [3.8301] _cell_length_c [3.8301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlFeN3] _chemical_formula_sum '[Tl1 Fe1 N3]' _cell_volume [56.1882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Fe Fe1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	9111	CaNiSO2	data_[Ca1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1491] _cell_length_b [4.1491] _cell_length_c [4.1491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaNiSO2] _chemical_formula_sum '[Ca1 Ni1 S1 O2]' _cell_volume [71.4271] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.9164 1.0 Ni Ni1 1 0.5000 0.5000 0.5643 1.0 S S2 1 0.0000 0.5000 0.3918 1.0 O O3 1 0.5000 0.0000 0.6371 1.0 O O4 1 0.5000 0.5000 0.0225 1.0 ]
Perov-5	4950	YSiNOF	data_[Y1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8346] _cell_length_b [3.8346] _cell_length_c [3.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YSiNOF] _chemical_formula_sum '[Y1 Si1 N1 O1 F1]' _cell_volume [56.3861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1.0 Si Si1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	1020	TiBeNO2	data_[Ti1Be1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5111] _cell_length_b [3.5111] _cell_length_c [3.5111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiBeNO2] _chemical_formula_sum '[Ti1 Be1 N1 O2]' _cell_volume [43.2851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.8483 1.0 Be Be1 1 0.5000 0.5000 0.5046 1.0 N N2 1 0.0000 0.5000 0.5489 1.0 O O3 1 0.5000 0.0000 0.5552 1.0 O O4 1 0.5000 0.5000 0.0393 1.0 ]
Perov-5	1036	SnBiNO2	data_[Sn1Bi1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1925] _cell_length_b [4.1925] _cell_length_c [4.1925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SnBiNO2] _chemical_formula_sum '[Sn1 Bi1 N1 O2]' _cell_volume [73.6926] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.4769 1.0 Bi Bi1 1 0.0000 0.0000 0.8747 1.0 N N2 1 0.0000 0.5000 0.5703 1.0 O O3 1 0.5000 0.0000 0.5787 1.0 O O4 1 0.5000 0.5000 0.9983 1.0 ]
Perov-5	3993	BaNiNOF	data_[Ba1Ni1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1139] _cell_length_b [4.1139] _cell_length_c [4.1139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaNiNOF] _chemical_formula_sum '[Ba1 Ni1 N1 O1 F1]' _cell_volume [69.6236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Ni Ni1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	4671	BaSiNOF	data_[Ba1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.1174] _cell_length_b [5.1174] _cell_length_c [5.1174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaSiNOF] _chemical_formula_sum '[Ba1 Si1 N1 O1 F1]' _cell_volume [134.0152] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Si Si1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	15968	ScPbO3	data_[Sc1Pb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2938] _cell_length_b [4.2938] _cell_length_c [4.2938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScPbO3] _chemical_formula_sum '[Sc1 Pb1 O3]' _cell_volume [79.1640] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Pb Pb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	18494	CoSiN3	data_[Co1Si1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7161] _cell_length_b [3.7161] _cell_length_c [3.7161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoSiN3] _chemical_formula_sum '[Co1 Si1 N3]' _cell_volume [51.3191] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5231 1.0 Si Si1 1 0.0000 0.0000 0.2715 1.0 N N2 2 0.0000 0.5000 0.3784 1.0 N N3 1 0.5000 0.5000 0.9668 1.0 ]
Perov-5	6542	AgRhN2O	data_[Ag1Rh1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9525] _cell_length_b [3.9525] _cell_length_c [3.9525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgRhN2O] _chemical_formula_sum '[Ag1 Rh1 N2 O1]' _cell_volume [61.7493] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0000 1.0 Rh Rh1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	735	CaPbNO2	data_[Ca1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3979] _cell_length_b [4.3979] _cell_length_c [4.3979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaPbNO2] _chemical_formula_sum '[Ca1 Pb1 N1 O2]' _cell_volume [85.0631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.8021 1.0 Pb Pb1 1 0.0000 0.0000 0.4042 1.0 N N2 1 0.0000 0.5000 0.2568 1.0 O O3 1 0.5000 0.0000 0.6966 1.0 O O4 1 0.5000 0.5000 0.2919 1.0 ]
Perov-5	2858	CrPbNOF	data_[Cr1Pb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0271] _cell_length_b [4.0271] _cell_length_c [4.0271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrPbNOF] _chemical_formula_sum '[Cr1 Pb1 N1 O1 F1]' _cell_volume [65.3102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Pb Pb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	15678	CrPbO3	data_[Cr1Pb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2929] _cell_length_b [4.2929] _cell_length_c [4.2929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrPbO3] _chemical_formula_sum '[Cr1 Pb1 O3]' _cell_volume [79.1130] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.2564 1.0 Pb Pb1 1 0.5000 0.5000 0.5062 1.0 O O2 2 0.0000 0.5000 0.3579 1.0 O O3 1 0.5000 0.5000 0.9806 1.0 ]
Perov-5	5662	InRuN2O	data_[In1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9597] _cell_length_b [3.9597] _cell_length_c [3.9597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [InRuN2O] _chemical_formula_sum '[In1 Ru1 N2 O1]' _cell_volume [62.0871] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0209 1.0 Ru Ru1 1 0.5000 0.5000 0.5038 1.0 N N2 2 0.0000 0.5000 0.4995 1.0 O O3 1 0.5000 0.5000 0.0020 1.0 ]
Perov-5	5549	CrHgN2O	data_[Cr1Hg1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1937] _cell_length_b [4.1937] _cell_length_c [4.1937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrHgN2O] _chemical_formula_sum '[Cr1 Hg1 N2 O1]' _cell_volume [73.7529] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	5595	SrCoN2O	data_[Sr1Co1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8849] _cell_length_b [3.8849] _cell_length_c [3.8849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCoN2O] _chemical_formula_sum '[Sr1 Co1 N2 O1]' _cell_volume [58.6315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	17975	RbNaN3	data_[Rb1Na1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6827] _cell_length_b [4.6827] _cell_length_c [4.6827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbNaN3] _chemical_formula_sum '[Rb1 Na1 N3]' _cell_volume [102.6821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Na Na1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15913	InGeO3	data_[In1Ge1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8524] _cell_length_b [3.8524] _cell_length_c [3.8524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InGeO3] _chemical_formula_sum '[In1 Ge1 O3]' _cell_volume [57.1714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1.0 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	6085	TiCdN2O	data_[Ti1Cd1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9487] _cell_length_b [3.9487] _cell_length_c [3.9487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiCdN2O] _chemical_formula_sum '[Ti1 Cd1 N2 O1]' _cell_volume [61.5699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5096 1.0 Cd Cd1 1 0.0000 0.0000 0.0221 1.0 N N2 2 0.0000 0.5000 0.4984 1.0 O O3 1 0.5000 0.5000 0.0014 1.0 ]
Perov-5	7055	ReOsN2O	data_[Re1Os1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9622] _cell_length_b [3.9622] _cell_length_c [3.9622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ReOsN2O] _chemical_formula_sum '[Re1 Os1 N2 O1]' _cell_volume [62.2015] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.5000 0.5000 0.5270 1.0 Os Os1 1 0.0000 0.0000 0.6667 1.0 N N2 2 0.0000 0.5000 0.5002 1.0 O O3 1 0.5000 0.5000 0.0363 1.0 ]
Perov-5	1113	CoAuNO2	data_[Co1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8888] _cell_length_b [3.8888] _cell_length_c [3.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoAuNO2] _chemical_formula_sum '[Co1 Au1 N1 O2]' _cell_volume [58.8106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5268 1.0 Au Au1 1 0.0000 0.0000 0.2007 1.0 N N2 1 0.0000 0.5000 0.4281 1.0 O O3 1 0.5000 0.0000 0.4680 1.0 O O4 1 0.5000 0.5000 0.9931 1.0 ]
Perov-5	15830	AgSbO3	data_[Ag1Sb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9604] _cell_length_b [3.9604] _cell_length_c [3.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AgSbO3] _chemical_formula_sum '[Ag1 Sb1 O3]' _cell_volume [62.1200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	3927	CaSbNOF	data_[Ca1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4095] _cell_length_b [4.4095] _cell_length_c [4.4095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaSbNOF] _chemical_formula_sum '[Ca1 Sb1 N1 O1 F1]' _cell_volume [85.7397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	16323	SiSbN3	data_[Si1Sb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7313] _cell_length_b [3.7313] _cell_length_c [3.7313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiSbN3] _chemical_formula_sum '[Si1 Sb1 N3]' _cell_volume [51.9503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	16967	ReSiN3	data_[Re1Si1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8989] _cell_length_b [3.8989] _cell_length_c [3.8989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReSiN3] _chemical_formula_sum '[Re1 Si1 N3]' _cell_volume [59.2669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.0000 1.0 Re Re1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	11374	CsTeO2F	data_[Cs1Te1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5718] _cell_length_b [4.5718] _cell_length_c [4.5718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CsTeO2F] _chemical_formula_sum '[Cs1 Te1 O2 F1]' _cell_volume [95.5565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0161 1.0 Te Te1 1 0.5000 0.5000 0.5320 1.0 O O2 1 0.5000 0.0000 0.5111 1.0 O O3 1 0.5000 0.5000 0.9450 1.0 F F4 1 0.0000 0.5000 0.5004 1.0 ]
Perov-5	10568	TaMoSO2	data_[Ta1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2567] _cell_length_b [4.2567] _cell_length_c [4.2567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaMoSO2] _chemical_formula_sum '[Ta1 Mo1 S1 O2]' _cell_volume [77.1309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.6774 1.0 Mo Mo1 1 0.5000 0.5000 0.7000 1.0 S S2 1 0.0000 0.5000 0.9705 1.0 O O3 1 0.5000 0.0000 0.6361 1.0 O O4 1 0.5000 0.5000 0.2286 1.0 ]
Perov-5	14071	MnMoO3	data_[Mn1Mo1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7906] _cell_length_b [3.7906] _cell_length_c [3.7906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnMoO3] _chemical_formula_sum '[Mn1 Mo1 O3]' _cell_volume [54.4672] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1.0 Mo Mo1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	14486	NaBO3	data_[Na1B1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4565] _cell_length_b [3.4565] _cell_length_c [3.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaBO3] _chemical_formula_sum '[Na1 B1 O3]' _cell_volume [41.2950] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0037 1.0 B B1 1 0.5000 0.5000 0.5637 1.0 O O2 2 0.0000 0.5000 0.4843 1.0 O O3 1 0.5000 0.5000 0.9716 1.0 ]
Perov-5	10403	BaPtSO2	data_[Ba1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5076] _cell_length_b [4.5076] _cell_length_c [4.5076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaPtSO2] _chemical_formula_sum '[Ba1 Pt1 S1 O2]' _cell_volume [91.5850] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.9834 1.0 Pt Pt1 1 0.5000 0.5000 0.5730 1.0 S S2 1 0.0000 0.5000 0.4572 1.0 O O3 1 0.5000 0.0000 0.4911 1.0 O O4 1 0.5000 0.5000 0.0106 1.0 ]
Perov-5	15196	SrCdO3	data_[Sr1Cd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2235] _cell_length_b [4.2235] _cell_length_c [4.2235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrCdO3] _chemical_formula_sum '[Sr1 Cd1 O3]' _cell_volume [75.3381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	7838	AgBN2O	data_[Ag1B1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5628] _cell_length_b [3.5628] _cell_length_c [3.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AgBN2O] _chemical_formula_sum '[Ag1 B1 N2 O1]' _cell_volume [45.2264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0665 1.0 B B1 1 0.5000 0.5000 0.5644 1.0 N N2 2 0.0000 0.5000 0.4640 1.0 O O3 1 0.5000 0.5000 0.9572 1.0 ]
Perov-5	16973	KBiN3	data_[K1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.4181] _cell_length_b [4.4181] _cell_length_c [4.4181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KBiN3] _chemical_formula_sum '[K1 Bi1 N3]' _cell_volume [86.2377] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.6694 1.0 Bi Bi1 1 0.0000 0.0000 0.0271 1.0 N N2 2 0.0000 0.5000 0.2074 1.0 N N3 1 0.5000 0.5000 0.1753 1.0 ]
Perov-5	8867	CoIrSO2	data_[Co1Ir1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3033] _cell_length_b [4.3033] _cell_length_c [4.3033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoIrSO2] _chemical_formula_sum '[Co1 Ir1 S1 O2]' _cell_volume [79.6911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.2841 1.0 Ir Ir1 1 0.5000 0.5000 0.5365 1.0 S S2 1 0.0000 0.5000 0.3277 1.0 O O3 1 0.5000 0.0000 0.4312 1.0 O O4 1 0.5000 0.5000 0.9782 1.0 ]
Perov-5	9731	LaAgSO2	data_[La1Ag1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4498] _cell_length_b [4.4498] _cell_length_c [4.4498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaAgSO2] _chemical_formula_sum '[La1 Ag1 S1 O2]' _cell_volume [88.1086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	9380	CoPdSO2	data_[Co1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1716] _cell_length_b [4.1716] _cell_length_c [4.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoPdSO2] _chemical_formula_sum '[Co1 Pd1 S1 O2]' _cell_volume [72.5932] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.3670 1.0 Pd Pd1 1 0.5000 0.5000 0.5408 1.0 S S2 1 0.0000 0.5000 0.1372 1.0 O O3 1 0.5000 0.0000 0.4758 1.0 O O4 1 0.5000 0.5000 0.0260 1.0 ]
Perov-5	4248	CaWNOF	data_[Ca1W1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1203] _cell_length_b [4.1203] _cell_length_c [4.1203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaWNOF] _chemical_formula_sum '[Ca1 W1 N1 O1 F1]' _cell_volume [69.9511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	10378	VCuSO2	data_[V1Cu1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0851] _cell_length_b [4.0851] _cell_length_c [4.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VCuSO2] _chemical_formula_sum '[V1 Cu1 S1 O2]' _cell_volume [68.1739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.8022 1.0 Cu Cu1 1 0.5000 0.5000 0.7383 1.0 S S2 1 0.0000 0.5000 0.1475 1.0 O O3 1 0.5000 0.0000 0.7558 1.0 O O4 1 0.5000 0.5000 0.2541 1.0 ]
Perov-5	7763	YBN2O	data_[Y1B1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5700] _cell_length_b [3.5700] _cell_length_c [3.5700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YBN2O] _chemical_formula_sum '[Y1 B1 N2 O1]' _cell_volume [45.5004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0006 1.0 B B1 1 0.5000 0.5000 0.5749 1.0 N N2 2 0.0000 0.5000 0.4794 1.0 O O3 1 0.5000 0.5000 0.9672 1.0 ]
Perov-5	2551	TeOsNO2	data_[Te1Os1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0754] _cell_length_b [4.0754] _cell_length_c [4.0754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeOsNO2] _chemical_formula_sum '[Te1 Os1 N1 O2]' _cell_volume [67.6903] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.5000 0.5000 1.0 Os Os1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	10132	HgPtSO2	data_[Hg1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3879] _cell_length_b [4.3879] _cell_length_c [4.3879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HgPtSO2] _chemical_formula_sum '[Hg1 Pt1 S1 O2]' _cell_volume [84.4845] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.1042 1.0 Pt Pt1 1 0.5000 0.5000 0.5418 1.0 S S2 1 0.0000 0.5000 0.3910 1.0 O O3 1 0.5000 0.0000 0.4514 1.0 O O4 1 0.5000 0.5000 0.9918 1.0 ]
Perov-5	5493	LiGaN2O	data_[Li1Ga1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0229] _cell_length_b [4.0229] _cell_length_c [4.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiGaN2O] _chemical_formula_sum '[Li1 Ga1 N2 O1]' _cell_volume [65.1051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Ga Ga1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	3331	CsCaNOF	data_[Cs1Ca1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.8064] _cell_length_b [4.8064] _cell_length_c [4.8064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CsCaNOF] _chemical_formula_sum '[Cs1 Ca1 N1 O1 F1]' _cell_volume [111.0337] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Ca Ca1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	17014	ZnInN3	data_[Zn1In1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0091] _cell_length_b [4.0091] _cell_length_c [4.0091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnInN3] _chemical_formula_sum '[Zn1 In1 N3]' _cell_volume [64.4373] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5932 1.0 In In1 1 0.0000 0.0000 0.1882 1.0 N N2 2 0.0000 0.5000 0.4456 1.0 N N3 1 0.5000 0.5000 0.0766 1.0 ]
Perov-5	14442	Li2O3	data_[Li2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8951] _cell_length_b [3.8951] _cell_length_c [3.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li2O3] _chemical_formula_sum '[Li2 O3]' _cell_volume [59.0962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Li Li1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	14317	ZnCdO3	data_[Zn1Cd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1224] _cell_length_b [4.1224] _cell_length_c [4.1224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCdO3] _chemical_formula_sum '[Zn1 Cd1 O3]' _cell_volume [70.0578] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15048	MoPtO3	data_[Mo1Pt1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9593] _cell_length_b [3.9593] _cell_length_c [3.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MoPtO3] _chemical_formula_sum '[Mo1 Pt1 O3]' _cell_volume [62.0653] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.0000 1.0 Pt Pt1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	18109	ScCoN3	data_[Sc1Co1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7395] _cell_length_b [3.7395] _cell_length_c [3.7395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScCoN3] _chemical_formula_sum '[Sc1 Co1 N3]' _cell_volume [52.2944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.1227 1.0 Co Co1 1 0.5000 0.5000 0.5478 1.0 N N2 2 0.0000 0.5000 0.4219 1.0 N N3 1 0.5000 0.5000 0.0012 1.0 ]
Perov-5	14640	TlSiO3	data_[Tl1Si1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2612] _cell_length_b [4.2612] _cell_length_c [4.2612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlSiO3] _chemical_formula_sum '[Tl1 Si1 O3]' _cell_volume [77.3753] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5291 1.0 Si Si1 1 0.0000 0.0000 0.2156 1.0 O O2 2 0.0000 0.5000 0.3467 1.0 O O3 1 0.5000 0.5000 0.0026 1.0 ]
Perov-5	2893	VAgNOF	data_[V1Ag1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1808] _cell_length_b [4.1808] _cell_length_c [4.1808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [VAgNOF] _chemical_formula_sum '[V1 Ag1 N1 O1 F1]' _cell_volume [73.0764] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	5329	CrSbNOF	data_[Cr1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9809] _cell_length_b [3.9809] _cell_length_c [3.9809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrSbNOF] _chemical_formula_sum '[Cr1 Sb1 N1 O1 F1]' _cell_volume [63.0890] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	15385	YPdO3	data_[Y1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0573] _cell_length_b [4.0573] _cell_length_c [4.0573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YPdO3] _chemical_formula_sum '[Y1 Pd1 O3]' _cell_volume [66.7912] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.1413 1.0 Pd Pd1 1 0.5000 0.5000 0.5178 1.0 O O2 2 0.0000 0.5000 0.4471 1.0 O O3 1 0.5000 0.5000 0.0145 1.0 ]
Perov-5	6225	ZnCuN2O	data_[Zn1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9213] _cell_length_b [3.9213] _cell_length_c [3.9213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnCuN2O] _chemical_formula_sum '[Zn1 Cu1 N2 O1]' _cell_volume [60.2942] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.4956 1.0 Cu Cu1 1 0.0000 0.0000 0.2694 1.0 N N2 2 0.0000 0.5000 0.3487 1.0 O O3 1 0.5000 0.5000 0.9719 1.0 ]
Perov-5	1245	LiHgNO2	data_[Li1Hg1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9141] _cell_length_b [3.9141] _cell_length_c [3.9141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHgNO2] _chemical_formula_sum '[Li1 Hg1 N1 O2]' _cell_volume [59.9655] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	11804	BeCuO2F	data_[Be1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5765] _cell_length_b [3.5765] _cell_length_c [3.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCuO2F] _chemical_formula_sum '[Be1 Cu1 O2 F1]' _cell_volume [45.7475] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1.0 Cu Cu1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	4092	BaAsNOF	data_[Ba1As1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3121] _cell_length_b [4.3121] _cell_length_c [4.3121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaAsNOF] _chemical_formula_sum '[Ba1 As1 N1 O1 F1]' _cell_volume [80.1789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0209 1.0 As As1 1 0.5000 0.5000 0.5424 1.0 N N2 1 0.5000 0.0000 0.4958 1.0 O O3 1 0.5000 0.5000 0.9569 1.0 F F4 1 0.0000 0.5000 0.4954 1.0 ]
Perov-5	17365	HfPtN3	data_[Hf1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1903] _cell_length_b [4.1903] _cell_length_c [4.1903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfPtN3] _chemical_formula_sum '[Hf1 Pt1 N3]' _cell_volume [73.5784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Pt Pt1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	14889	BAsO3	data_[B1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5060] _cell_length_b [3.5060] _cell_length_c [3.5060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BAsO3] _chemical_formula_sum '[B1 As1 O3]' _cell_volume [43.0951] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 1 0.5000 0.5000 0.5648 1.0 As As1 1 0.0000 0.0000 0.1241 1.0 O O2 2 0.0000 0.5000 0.4402 1.0 O O3 1 0.5000 0.5000 0.9543 1.0 ]
Perov-5	5822	HfMgN2O	data_[Hf1Mg1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9333] _cell_length_b [3.9333] _cell_length_c [3.9333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfMgN2O] _chemical_formula_sum '[Hf1 Mg1 N2 O1]' _cell_volume [60.8526] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.1538 1.0 Mg Mg1 1 0.5000 0.5000 0.5303 1.0 N N2 2 0.0000 0.5000 0.4190 1.0 O O3 1 0.5000 0.5000 0.0103 1.0 ]
Perov-5	17039	SrPtN3	data_[Sr1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0893] _cell_length_b [4.0893] _cell_length_c [4.0893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrPtN3] _chemical_formula_sum '[Sr1 Pt1 N3]' _cell_volume [68.3842] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0298 1.0 Pt Pt1 1 0.5000 0.5000 0.5572 1.0 N N2 2 0.0000 0.5000 0.4847 1.0 N N3 1 0.5000 0.5000 0.0359 1.0 ]
Perov-5	16677	RePbN3	data_[Re1Pb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2953] _cell_length_b [4.2953] _cell_length_c [4.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RePbN3] _chemical_formula_sum '[Re1 Pb1 N3]' _cell_volume [79.2487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1.0 Pb Pb1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	4959	RbBiNOF	data_[Rb1Bi1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.6343] _cell_length_b [4.6343] _cell_length_c [4.6343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [RbBiNOF] _chemical_formula_sum '[Rb1 Bi1 N1 O1 F1]' _cell_volume [99.5297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Bi Bi1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	4521	LiFeNOF	data_[Li1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6892] _cell_length_b [3.6892] _cell_length_c [3.6892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiFeNOF] _chemical_formula_sum '[Li1 Fe1 N1 O1 F1]' _cell_volume [50.2115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	16463	YCdN3	data_[Y1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4462] _cell_length_b [4.4462] _cell_length_c [4.4462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YCdN3] _chemical_formula_sum '[Y1 Cd1 N3]' _cell_volume [87.8966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

3637

GeOsNOF

data_[Ge1Os1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0568] _cell_length_b [4.0568] _cell_length_c [4.0568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GeOsNOF] _chemical_formula_sum '[Ge1 Os1 N1 O1 F1]' _cell_volume [66.7664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.0000 0.0000 0.8954 1.0 Os Os1 1 0.5000 0.5000 0.5635 1.0 N N2 1 0.5000 0.0000 0.5901 1.0 O O3 1 0.5000 0.5000 0.0746 1.0 F F4 1 0.0000 0.5000 0.4697 1.0 ]

Perov-5

18702

CsCoN3

data_[Cs1Co1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2216] _cell_length_b [4.2216] _cell_length_c [4.2216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCoN3] _chemical_formula_sum '[Cs1 Co1 N3]' _cell_volume [75.2389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.0000 1.0 N N3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

796

ZnPdNO2

data_[Zn1Pd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0189] _cell_length_b [4.0189] _cell_length_c [4.0189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnPdNO2] _chemical_formula_sum '[Zn1 Pd1 N1 O2]' _cell_volume [64.9091] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.2133 1.0 Pd Pd1 1 0.5000 0.5000 0.4825 1.0 N N2 1 0.0000 0.5000 0.3469 1.0 O O3 1 0.5000 0.0000 0.3834 1.0 O O4 1 0.5000 0.5000 0.9617 1.0 ]

Perov-5

6564

LiIrN2O

data_[Li1Ir1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5653] _cell_length_b [3.5653] _cell_length_c [3.5653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiIrN2O] _chemical_formula_sum '[Li1 Ir1 N2 O1]' _cell_volume [45.3192] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

4108

NaPdNOF

data_[Na1Pd1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1863] _cell_length_b [4.1863] _cell_length_c [4.1863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaPdNOF] _chemical_formula_sum '[Na1 Pd1 N1 O1 F1]' _cell_volume [73.3634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1.0 Pd Pd1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

16825

AlCrN3

data_[Al1Cr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8357] _cell_length_b [3.8357] _cell_length_c [3.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlCrN3] _chemical_formula_sum '[Al1 Cr1 N3]' _cell_volume [56.4335] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.3311 1.0 Cr Cr1 1 0.5000 0.5000 0.5498 1.0 N N2 2 0.0000 0.5000 0.4205 1.0 N N3 1 0.5000 0.5000 0.9714 1.0 ]

Perov-5

8596

AsIrSO2

data_[As1Ir1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3491] _cell_length_b [4.3491] _cell_length_c [4.3491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AsIrSO2] _chemical_formula_sum '[As1 Ir1 S1 O2]' _cell_volume [82.2642] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.5000 0.5000 0.5630 1.0 Ir Ir1 1 0.0000 0.0000 0.2246 1.0 S S2 1 0.0000 0.5000 0.3376 1.0 O O3 1 0.5000 0.0000 0.3727 1.0 O O4 1 0.5000 0.5000 0.9610 1.0 ]

Perov-5

3404

NbGaNOF

data_[Nb1Ga1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9248] _cell_length_b [3.9248] _cell_length_c [3.9248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NbGaNOF] _chemical_formula_sum '[Nb1 Ga1 N1 O1 F1]' _cell_volume [60.4564] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1.0 Ga Ga1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

15446

AgSnO3

data_[Ag1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1828] _cell_length_b [4.1828] _cell_length_c [4.1828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AgSnO3] _chemical_formula_sum '[Ag1 Sn1 O3]' _cell_volume [73.1820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.4884 1.0 Sn Sn1 1 0.0000 0.0000 0.1146 1.0 O O2 2 0.0000 0.5000 0.4043 1.0 O O3 1 0.5000 0.5000 0.9820 1.0 ]

Perov-5

3377

TlInNOF

data_[Tl1In1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.5004] _cell_length_b [4.5004] _cell_length_c [4.5004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlInNOF] _chemical_formula_sum '[Tl1 In1 N1 O1 F1]' _cell_volume [91.1498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1.0 In In1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

9141

MgGaSO2

data_[Mg1Ga1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1905] _cell_length_b [4.1905] _cell_length_c [4.1905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgGaSO2] _chemical_formula_sum '[Mg1 Ga1 S1 O2]' _cell_volume [73.5847] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.7803 1.0 Ga Ga1 1 0.0000 0.0000 0.5656 1.0 S S2 1 0.0000 0.5000 0.2753 1.0 O O3 1 0.5000 0.0000 0.7137 1.0 O O4 1 0.5000 0.5000 0.2613 1.0 ]

Perov-5

2623

KNiNO2

data_[K1Ni1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3863] _cell_length_b [4.3863] _cell_length_c [4.3863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNiNO2] _chemical_formula_sum '[K1 Ni1 N1 O2]' _cell_volume [84.3891] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1.0 Ni Ni1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

17904

RbSrN3

data_[Rb1Sr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8410] _cell_length_b [4.8410] _cell_length_c [4.8410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSrN3] _chemical_formula_sum '[Rb1 Sr1 N3]' _cell_volume [113.4487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Sr Sr1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15357

AlTeO3

data_[Al1Te1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1455] _cell_length_b [4.1455] _cell_length_c [4.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlTeO3] _chemical_formula_sum '[Al1 Te1 O3]' _cell_volume [71.2392] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1.0 Te Te1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15440

BaMgO3

data_[Ba1Mg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6355] _cell_length_b [4.6355] _cell_length_c [4.6355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaMgO3] _chemical_formula_sum '[Ba1 Mg1 O3]' _cell_volume [99.6040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

1114

NbAlNO2

data_[Nb1Al1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7420] _cell_length_b [3.7420] _cell_length_c [3.7420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbAlNO2] _chemical_formula_sum '[Nb1 Al1 N1 O2]' _cell_volume [52.3956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.1396 1.0 Al Al1 1 0.5000 0.5000 0.5013 1.0 N N2 1 0.0000 0.5000 0.4337 1.0 O O3 1 0.5000 0.0000 0.4472 1.0 O O4 1 0.5000 0.5000 0.9811 1.0 ]

Perov-5

15786

CrReO3

data_[Cr1Re1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8337] _cell_length_b [3.8337] _cell_length_c [3.8337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrReO3] _chemical_formula_sum '[Cr1 Re1 O3]' _cell_volume [56.3448] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1.0 Re Re1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

12651

CdMoO2F

data_[Cd1Mo1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2928] _cell_length_b [4.2928] _cell_length_c [4.2928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdMoO2F] _chemical_formula_sum '[Cd1 Mo1 O2 F1]' _cell_volume [79.1105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1.0 Mo Mo1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

14522

SbAsO3

data_[Sb1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1460] _cell_length_b [4.1460] _cell_length_c [4.1460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SbAsO3] _chemical_formula_sum '[Sb1 As1 O3]' _cell_volume [71.2672] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.1568 1.0 As As1 1 0.5000 0.5000 0.5343 1.0 O O2 2 0.0000 0.5000 0.4264 1.0 O O3 1 0.5000 0.5000 0.9656 1.0 ]

Perov-5

9496

MgRhSO2

data_[Mg1Rh1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3336] _cell_length_b [4.3336] _cell_length_c [4.3336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgRhSO2] _chemical_formula_sum '[Mg1 Rh1 S1 O2]' _cell_volume [81.3849] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.1772 1.0 Rh Rh1 1 0.5000 0.5000 0.5466 1.0 S S2 1 0.0000 0.5000 0.3893 1.0 O O3 1 0.5000 0.0000 0.4154 1.0 O O4 1 0.5000 0.5000 0.9914 1.0 ]

Perov-5

1708

TaGeNO2

data_[Ta1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7599] _cell_length_b [3.7599] _cell_length_c [3.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaGeNO2] _chemical_formula_sum '[Ta1 Ge1 N1 O2]' _cell_volume [53.1524] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1.0 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

5561

ZrTiN2O

data_[Zr1Ti1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1443] _cell_length_b [4.1443] _cell_length_c [4.1443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrTiN2O] _chemical_formula_sum '[Zr1 Ti1 N2 O1]' _cell_volume [71.1778] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5041 1.0 Ti Ti1 1 0.0000 0.0000 0.2678 1.0 N N2 2 0.0000 0.5000 0.3734 1.0 O O3 1 0.5000 0.5000 0.9665 1.0 ]

Perov-5

8991

CuNiSO2

data_[Cu1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0479] _cell_length_b [4.0479] _cell_length_c [4.0479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CuNiSO2] _chemical_formula_sum '[Cu1 Ni1 S1 O2]' _cell_volume [66.3292] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0999 1.0 Ni Ni1 1 0.5000 0.5000 0.5705 1.0 S S2 1 0.0000 0.5000 0.2584 1.0 O O3 1 0.5000 0.0000 0.5142 1.0 O O4 1 0.5000 0.5000 0.0336 1.0 ]

Perov-5

5080

YBiNOF

data_[Y1Bi1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4980] _cell_length_b [4.4980] _cell_length_c [4.4980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YBiNOF] _chemical_formula_sum '[Y1 Bi1 N1 O1 F1]' _cell_volume [91.0045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1.0 Bi Bi1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

3263

BaCrNOF

data_[Ba1Cr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.1075] _cell_length_b [5.1075] _cell_length_c [5.1075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaCrNOF] _chemical_formula_sum '[Ba1 Cr1 N1 O1 F1]' _cell_volume [133.2393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Cr Cr1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

15876

LaRuO3

data_[La1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0429] _cell_length_b [4.0429] _cell_length_c [4.0429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaRuO3] _chemical_formula_sum '[La1 Ru1 O3]' _cell_volume [66.0827] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1.0 Ru Ru1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

8643

TiGaSO2

data_[Ti1Ga1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2693] _cell_length_b [4.2693] _cell_length_c [4.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiGaSO2] _chemical_formula_sum '[Ti1 Ga1 S1 O2]' _cell_volume [77.8157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5819 1.0 Ga Ga1 1 0.0000 0.0000 0.0350 1.0 S S2 1 0.0000 0.5000 0.3537 1.0 O O3 1 0.5000 0.0000 0.5436 1.0 O O4 1 0.5000 0.5000 0.9807 1.0 ]

Perov-5

77

SrScNO2

data_[Sr1Sc1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4109] _cell_length_b [4.4109] _cell_length_c [4.4109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrScNO2] _chemical_formula_sum '[Sr1 Sc1 N1 O2]' _cell_volume [85.8207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5935 1.0 Sc Sc1 1 0.0000 0.0000 0.2294 1.0 N N2 1 0.0000 0.5000 0.1511 1.0 O O3 1 0.5000 0.0000 0.4105 1.0 O O4 1 0.5000 0.5000 0.0836 1.0 ]

Perov-5

1943

MnGeNO2

data_[Mn1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7803] _cell_length_b [3.7803] _cell_length_c [3.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnGeNO2] _chemical_formula_sum '[Mn1 Ge1 N1 O2]' _cell_volume [54.0211] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1.0 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

11290

AgWO2F

data_[Ag1W1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1989] _cell_length_b [4.1989] _cell_length_c [4.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgWO2F] _chemical_formula_sum '[Ag1 W1 O2 F1]' _cell_volume [74.0305] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1.0 W W1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

9092

NaFeSO2

data_[Na1Fe1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1453] _cell_length_b [4.1453] _cell_length_c [4.1453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NaFeSO2] _chemical_formula_sum '[Na1 Fe1 S1 O2]' _cell_volume [71.2328] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.9456 1.0 Fe Fe1 1 0.5000 0.5000 0.5917 1.0 S S2 1 0.0000 0.5000 0.4062 1.0 O O3 1 0.5000 0.0000 0.5621 1.0 O O4 1 0.5000 0.5000 0.0134 1.0 ]

Perov-5

13224

RbGeO2F

data_[Rb1Ge1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0765] _cell_length_b [4.0765] _cell_length_c [4.0765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbGeO2F] _chemical_formula_sum '[Rb1 Ge1 O2 F1]' _cell_volume [67.7404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

12996

VCdO2F

data_[V1Cd1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2653] _cell_length_b [4.2653] _cell_length_c [4.2653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VCdO2F] _chemical_formula_sum '[V1 Cd1 O2 F1]' _cell_volume [77.5975] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

9052

CsTeSO2

data_[Cs1Te1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1356] _cell_length_b [5.1356] _cell_length_c [5.1356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsTeSO2] _chemical_formula_sum '[Cs1 Te1 S1 O2]' _cell_volume [135.4453] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Te Te1 1 0.0000 0.0000 0.0000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

14674

SrSnO3

data_[Sr1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.6350] _cell_length_b [4.6350] _cell_length_c [4.6350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrSnO3] _chemical_formula_sum '[Sr1 Sn1 O3]' _cell_volume [99.5730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5003 1.0 Sn Sn1 1 0.0000 0.0000 0.1445 1.0 O O2 2 0.0000 0.5000 0.3004 1.0 O O3 1 0.5000 0.5000 0.9962 1.0 ]

Perov-5

3941

AlBNOF

data_[Al1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5598] _cell_length_b [3.5598] _cell_length_c [3.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlBNOF] _chemical_formula_sum '[Al1 B1 N1 O1 F1]' _cell_volume [45.1108] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.1611 1.0 B B1 1 0.5000 0.5000 0.5599 1.0 N N2 1 0.5000 0.0000 0.4200 1.0 O O3 1 0.5000 0.5000 0.9448 1.0 F F4 1 0.0000 0.5000 0.4229 1.0 ]

Perov-5

18881

TlFeN3

data_[Tl1Fe1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8301] _cell_length_b [3.8301] _cell_length_c [3.8301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlFeN3] _chemical_formula_sum '[Tl1 Fe1 N3]' _cell_volume [56.1882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Fe Fe1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

9111

CaNiSO2

data_[Ca1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1491] _cell_length_b [4.1491] _cell_length_c [4.1491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaNiSO2] _chemical_formula_sum '[Ca1 Ni1 S1 O2]' _cell_volume [71.4271] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.9164 1.0 Ni Ni1 1 0.5000 0.5000 0.5643 1.0 S S2 1 0.0000 0.5000 0.3918 1.0 O O3 1 0.5000 0.0000 0.6371 1.0 O O4 1 0.5000 0.5000 0.0225 1.0 ]

Perov-5

4950

YSiNOF

data_[Y1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8346] _cell_length_b [3.8346] _cell_length_c [3.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YSiNOF] _chemical_formula_sum '[Y1 Si1 N1 O1 F1]' _cell_volume [56.3861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1.0 Si Si1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

1020

TiBeNO2

data_[Ti1Be1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5111] _cell_length_b [3.5111] _cell_length_c [3.5111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiBeNO2] _chemical_formula_sum '[Ti1 Be1 N1 O2]' _cell_volume [43.2851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.8483 1.0 Be Be1 1 0.5000 0.5000 0.5046 1.0 N N2 1 0.0000 0.5000 0.5489 1.0 O O3 1 0.5000 0.0000 0.5552 1.0 O O4 1 0.5000 0.5000 0.0393 1.0 ]

Perov-5

1036

SnBiNO2

data_[Sn1Bi1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1925] _cell_length_b [4.1925] _cell_length_c [4.1925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SnBiNO2] _chemical_formula_sum '[Sn1 Bi1 N1 O2]' _cell_volume [73.6926] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.4769 1.0 Bi Bi1 1 0.0000 0.0000 0.8747 1.0 N N2 1 0.0000 0.5000 0.5703 1.0 O O3 1 0.5000 0.0000 0.5787 1.0 O O4 1 0.5000 0.5000 0.9983 1.0 ]

Perov-5

3993

BaNiNOF

data_[Ba1Ni1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1139] _cell_length_b [4.1139] _cell_length_c [4.1139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaNiNOF] _chemical_formula_sum '[Ba1 Ni1 N1 O1 F1]' _cell_volume [69.6236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Ni Ni1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

4671

BaSiNOF

data_[Ba1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.1174] _cell_length_b [5.1174] _cell_length_c [5.1174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaSiNOF] _chemical_formula_sum '[Ba1 Si1 N1 O1 F1]' _cell_volume [134.0152] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Si Si1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

15968

ScPbO3

data_[Sc1Pb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2938] _cell_length_b [4.2938] _cell_length_c [4.2938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScPbO3] _chemical_formula_sum '[Sc1 Pb1 O3]' _cell_volume [79.1640] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Pb Pb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

18494

CoSiN3

data_[Co1Si1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7161] _cell_length_b [3.7161] _cell_length_c [3.7161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoSiN3] _chemical_formula_sum '[Co1 Si1 N3]' _cell_volume [51.3191] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5231 1.0 Si Si1 1 0.0000 0.0000 0.2715 1.0 N N2 2 0.0000 0.5000 0.3784 1.0 N N3 1 0.5000 0.5000 0.9668 1.0 ]

Perov-5

6542

AgRhN2O

data_[Ag1Rh1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9525] _cell_length_b [3.9525] _cell_length_c [3.9525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgRhN2O] _chemical_formula_sum '[Ag1 Rh1 N2 O1]' _cell_volume [61.7493] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0000 1.0 Rh Rh1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

735

CaPbNO2

data_[Ca1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3979] _cell_length_b [4.3979] _cell_length_c [4.3979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaPbNO2] _chemical_formula_sum '[Ca1 Pb1 N1 O2]' _cell_volume [85.0631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.8021 1.0 Pb Pb1 1 0.0000 0.0000 0.4042 1.0 N N2 1 0.0000 0.5000 0.2568 1.0 O O3 1 0.5000 0.0000 0.6966 1.0 O O4 1 0.5000 0.5000 0.2919 1.0 ]

Perov-5

2858

CrPbNOF

data_[Cr1Pb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0271] _cell_length_b [4.0271] _cell_length_c [4.0271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrPbNOF] _chemical_formula_sum '[Cr1 Pb1 N1 O1 F1]' _cell_volume [65.3102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Pb Pb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

15678

CrPbO3

data_[Cr1Pb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2929] _cell_length_b [4.2929] _cell_length_c [4.2929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrPbO3] _chemical_formula_sum '[Cr1 Pb1 O3]' _cell_volume [79.1130] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.2564 1.0 Pb Pb1 1 0.5000 0.5000 0.5062 1.0 O O2 2 0.0000 0.5000 0.3579 1.0 O O3 1 0.5000 0.5000 0.9806 1.0 ]

Perov-5

5662

InRuN2O

data_[In1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9597] _cell_length_b [3.9597] _cell_length_c [3.9597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [InRuN2O] _chemical_formula_sum '[In1 Ru1 N2 O1]' _cell_volume [62.0871] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0209 1.0 Ru Ru1 1 0.5000 0.5000 0.5038 1.0 N N2 2 0.0000 0.5000 0.4995 1.0 O O3 1 0.5000 0.5000 0.0020 1.0 ]

Perov-5

5549

CrHgN2O

data_[Cr1Hg1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1937] _cell_length_b [4.1937] _cell_length_c [4.1937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrHgN2O] _chemical_formula_sum '[Cr1 Hg1 N2 O1]' _cell_volume [73.7529] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

5595

SrCoN2O

data_[Sr1Co1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8849] _cell_length_b [3.8849] _cell_length_c [3.8849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCoN2O] _chemical_formula_sum '[Sr1 Co1 N2 O1]' _cell_volume [58.6315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

17975

RbNaN3

data_[Rb1Na1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6827] _cell_length_b [4.6827] _cell_length_c [4.6827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbNaN3] _chemical_formula_sum '[Rb1 Na1 N3]' _cell_volume [102.6821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Na Na1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15913

InGeO3

data_[In1Ge1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8524] _cell_length_b [3.8524] _cell_length_c [3.8524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InGeO3] _chemical_formula_sum '[In1 Ge1 O3]' _cell_volume [57.1714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1.0 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

6085

TiCdN2O

data_[Ti1Cd1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9487] _cell_length_b [3.9487] _cell_length_c [3.9487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiCdN2O] _chemical_formula_sum '[Ti1 Cd1 N2 O1]' _cell_volume [61.5699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5096 1.0 Cd Cd1 1 0.0000 0.0000 0.0221 1.0 N N2 2 0.0000 0.5000 0.4984 1.0 O O3 1 0.5000 0.5000 0.0014 1.0 ]

Perov-5

7055

ReOsN2O

data_[Re1Os1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9622] _cell_length_b [3.9622] _cell_length_c [3.9622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ReOsN2O] _chemical_formula_sum '[Re1 Os1 N2 O1]' _cell_volume [62.2015] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.5000 0.5000 0.5270 1.0 Os Os1 1 0.0000 0.0000 0.6667 1.0 N N2 2 0.0000 0.5000 0.5002 1.0 O O3 1 0.5000 0.5000 0.0363 1.0 ]

Perov-5

1113

CoAuNO2

data_[Co1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8888] _cell_length_b [3.8888] _cell_length_c [3.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoAuNO2] _chemical_formula_sum '[Co1 Au1 N1 O2]' _cell_volume [58.8106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.5268 1.0 Au Au1 1 0.0000 0.0000 0.2007 1.0 N N2 1 0.0000 0.5000 0.4281 1.0 O O3 1 0.5000 0.0000 0.4680 1.0 O O4 1 0.5000 0.5000 0.9931 1.0 ]

Perov-5

15830

AgSbO3

data_[Ag1Sb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9604] _cell_length_b [3.9604] _cell_length_c [3.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AgSbO3] _chemical_formula_sum '[Ag1 Sb1 O3]' _cell_volume [62.1200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

3927

CaSbNOF

data_[Ca1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4095] _cell_length_b [4.4095] _cell_length_c [4.4095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaSbNOF] _chemical_formula_sum '[Ca1 Sb1 N1 O1 F1]' _cell_volume [85.7397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

16323

SiSbN3

data_[Si1Sb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7313] _cell_length_b [3.7313] _cell_length_c [3.7313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiSbN3] _chemical_formula_sum '[Si1 Sb1 N3]' _cell_volume [51.9503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

16967

ReSiN3

data_[Re1Si1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8989] _cell_length_b [3.8989] _cell_length_c [3.8989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReSiN3] _chemical_formula_sum '[Re1 Si1 N3]' _cell_volume [59.2669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.0000 1.0 Re Re1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

11374

CsTeO2F

data_[Cs1Te1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5718] _cell_length_b [4.5718] _cell_length_c [4.5718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CsTeO2F] _chemical_formula_sum '[Cs1 Te1 O2 F1]' _cell_volume [95.5565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0161 1.0 Te Te1 1 0.5000 0.5000 0.5320 1.0 O O2 1 0.5000 0.0000 0.5111 1.0 O O3 1 0.5000 0.5000 0.9450 1.0 F F4 1 0.0000 0.5000 0.5004 1.0 ]

Perov-5

10568

TaMoSO2

data_[Ta1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2567] _cell_length_b [4.2567] _cell_length_c [4.2567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaMoSO2] _chemical_formula_sum '[Ta1 Mo1 S1 O2]' _cell_volume [77.1309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.6774 1.0 Mo Mo1 1 0.5000 0.5000 0.7000 1.0 S S2 1 0.0000 0.5000 0.9705 1.0 O O3 1 0.5000 0.0000 0.6361 1.0 O O4 1 0.5000 0.5000 0.2286 1.0 ]

Perov-5

14071

MnMoO3

data_[Mn1Mo1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7906] _cell_length_b [3.7906] _cell_length_c [3.7906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnMoO3] _chemical_formula_sum '[Mn1 Mo1 O3]' _cell_volume [54.4672] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1.0 Mo Mo1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

14486

NaBO3

data_[Na1B1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4565] _cell_length_b [3.4565] _cell_length_c [3.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaBO3] _chemical_formula_sum '[Na1 B1 O3]' _cell_volume [41.2950] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0037 1.0 B B1 1 0.5000 0.5000 0.5637 1.0 O O2 2 0.0000 0.5000 0.4843 1.0 O O3 1 0.5000 0.5000 0.9716 1.0 ]

Perov-5

10403

BaPtSO2

data_[Ba1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5076] _cell_length_b [4.5076] _cell_length_c [4.5076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaPtSO2] _chemical_formula_sum '[Ba1 Pt1 S1 O2]' _cell_volume [91.5850] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.9834 1.0 Pt Pt1 1 0.5000 0.5000 0.5730 1.0 S S2 1 0.0000 0.5000 0.4572 1.0 O O3 1 0.5000 0.0000 0.4911 1.0 O O4 1 0.5000 0.5000 0.0106 1.0 ]

Perov-5

15196

SrCdO3

data_[Sr1Cd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2235] _cell_length_b [4.2235] _cell_length_c [4.2235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrCdO3] _chemical_formula_sum '[Sr1 Cd1 O3]' _cell_volume [75.3381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

7838

AgBN2O

data_[Ag1B1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5628] _cell_length_b [3.5628] _cell_length_c [3.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AgBN2O] _chemical_formula_sum '[Ag1 B1 N2 O1]' _cell_volume [45.2264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0665 1.0 B B1 1 0.5000 0.5000 0.5644 1.0 N N2 2 0.0000 0.5000 0.4640 1.0 O O3 1 0.5000 0.5000 0.9572 1.0 ]

Perov-5

16973

KBiN3

data_[K1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.4181] _cell_length_b [4.4181] _cell_length_c [4.4181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KBiN3] _chemical_formula_sum '[K1 Bi1 N3]' _cell_volume [86.2377] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.6694 1.0 Bi Bi1 1 0.0000 0.0000 0.0271 1.0 N N2 2 0.0000 0.5000 0.2074 1.0 N N3 1 0.5000 0.5000 0.1753 1.0 ]

Perov-5

8867

CoIrSO2

data_[Co1Ir1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3033] _cell_length_b [4.3033] _cell_length_c [4.3033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoIrSO2] _chemical_formula_sum '[Co1 Ir1 S1 O2]' _cell_volume [79.6911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.2841 1.0 Ir Ir1 1 0.5000 0.5000 0.5365 1.0 S S2 1 0.0000 0.5000 0.3277 1.0 O O3 1 0.5000 0.0000 0.4312 1.0 O O4 1 0.5000 0.5000 0.9782 1.0 ]

Perov-5

9731

LaAgSO2

data_[La1Ag1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4498] _cell_length_b [4.4498] _cell_length_c [4.4498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaAgSO2] _chemical_formula_sum '[La1 Ag1 S1 O2]' _cell_volume [88.1086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

9380

CoPdSO2

data_[Co1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1716] _cell_length_b [4.1716] _cell_length_c [4.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CoPdSO2] _chemical_formula_sum '[Co1 Pd1 S1 O2]' _cell_volume [72.5932] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.3670 1.0 Pd Pd1 1 0.5000 0.5000 0.5408 1.0 S S2 1 0.0000 0.5000 0.1372 1.0 O O3 1 0.5000 0.0000 0.4758 1.0 O O4 1 0.5000 0.5000 0.0260 1.0 ]

Perov-5

4248

CaWNOF

data_[Ca1W1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1203] _cell_length_b [4.1203] _cell_length_c [4.1203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaWNOF] _chemical_formula_sum '[Ca1 W1 N1 O1 F1]' _cell_volume [69.9511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

10378

VCuSO2

data_[V1Cu1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0851] _cell_length_b [4.0851] _cell_length_c [4.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VCuSO2] _chemical_formula_sum '[V1 Cu1 S1 O2]' _cell_volume [68.1739] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.8022 1.0 Cu Cu1 1 0.5000 0.5000 0.7383 1.0 S S2 1 0.0000 0.5000 0.1475 1.0 O O3 1 0.5000 0.0000 0.7558 1.0 O O4 1 0.5000 0.5000 0.2541 1.0 ]

Perov-5

7763

YBN2O

data_[Y1B1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5700] _cell_length_b [3.5700] _cell_length_c [3.5700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YBN2O] _chemical_formula_sum '[Y1 B1 N2 O1]' _cell_volume [45.5004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0006 1.0 B B1 1 0.5000 0.5000 0.5749 1.0 N N2 2 0.0000 0.5000 0.4794 1.0 O O3 1 0.5000 0.5000 0.9672 1.0 ]

Perov-5

2551

TeOsNO2

data_[Te1Os1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0754] _cell_length_b [4.0754] _cell_length_c [4.0754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeOsNO2] _chemical_formula_sum '[Te1 Os1 N1 O2]' _cell_volume [67.6903] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.5000 0.5000 1.0 Os Os1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

10132

HgPtSO2

data_[Hg1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3879] _cell_length_b [4.3879] _cell_length_c [4.3879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HgPtSO2] _chemical_formula_sum '[Hg1 Pt1 S1 O2]' _cell_volume [84.4845] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.1042 1.0 Pt Pt1 1 0.5000 0.5000 0.5418 1.0 S S2 1 0.0000 0.5000 0.3910 1.0 O O3 1 0.5000 0.0000 0.4514 1.0 O O4 1 0.5000 0.5000 0.9918 1.0 ]

Perov-5

5493

LiGaN2O

data_[Li1Ga1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0229] _cell_length_b [4.0229] _cell_length_c [4.0229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiGaN2O] _chemical_formula_sum '[Li1 Ga1 N2 O1]' _cell_volume [65.1051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Ga Ga1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

3331

CsCaNOF

data_[Cs1Ca1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.8064] _cell_length_b [4.8064] _cell_length_c [4.8064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CsCaNOF] _chemical_formula_sum '[Cs1 Ca1 N1 O1 F1]' _cell_volume [111.0337] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Ca Ca1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

17014

ZnInN3

data_[Zn1In1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0091] _cell_length_b [4.0091] _cell_length_c [4.0091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnInN3] _chemical_formula_sum '[Zn1 In1 N3]' _cell_volume [64.4373] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5932 1.0 In In1 1 0.0000 0.0000 0.1882 1.0 N N2 2 0.0000 0.5000 0.4456 1.0 N N3 1 0.5000 0.5000 0.0766 1.0 ]

Perov-5

14442

Li2O3

data_[Li2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8951] _cell_length_b [3.8951] _cell_length_c [3.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li2O3] _chemical_formula_sum '[Li2 O3]' _cell_volume [59.0962] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Li Li1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

14317

ZnCdO3

data_[Zn1Cd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1224] _cell_length_b [4.1224] _cell_length_c [4.1224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCdO3] _chemical_formula_sum '[Zn1 Cd1 O3]' _cell_volume [70.0578] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15048

MoPtO3

data_[Mo1Pt1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9593] _cell_length_b [3.9593] _cell_length_c [3.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MoPtO3] _chemical_formula_sum '[Mo1 Pt1 O3]' _cell_volume [62.0653] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.0000 1.0 Pt Pt1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

18109

ScCoN3

data_[Sc1Co1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7395] _cell_length_b [3.7395] _cell_length_c [3.7395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScCoN3] _chemical_formula_sum '[Sc1 Co1 N3]' _cell_volume [52.2944] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.1227 1.0 Co Co1 1 0.5000 0.5000 0.5478 1.0 N N2 2 0.0000 0.5000 0.4219 1.0 N N3 1 0.5000 0.5000 0.0012 1.0 ]

Perov-5

14640

TlSiO3

data_[Tl1Si1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2612] _cell_length_b [4.2612] _cell_length_c [4.2612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlSiO3] _chemical_formula_sum '[Tl1 Si1 O3]' _cell_volume [77.3753] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5291 1.0 Si Si1 1 0.0000 0.0000 0.2156 1.0 O O2 2 0.0000 0.5000 0.3467 1.0 O O3 1 0.5000 0.5000 0.0026 1.0 ]

Perov-5

2893

VAgNOF

data_[V1Ag1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1808] _cell_length_b [4.1808] _cell_length_c [4.1808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [VAgNOF] _chemical_formula_sum '[V1 Ag1 N1 O1 F1]' _cell_volume [73.0764] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

5329

CrSbNOF

data_[Cr1Sb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9809] _cell_length_b [3.9809] _cell_length_c [3.9809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrSbNOF] _chemical_formula_sum '[Cr1 Sb1 N1 O1 F1]' _cell_volume [63.0890] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

15385

YPdO3

data_[Y1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0573] _cell_length_b [4.0573] _cell_length_c [4.0573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YPdO3] _chemical_formula_sum '[Y1 Pd1 O3]' _cell_volume [66.7912] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.1413 1.0 Pd Pd1 1 0.5000 0.5000 0.5178 1.0 O O2 2 0.0000 0.5000 0.4471 1.0 O O3 1 0.5000 0.5000 0.0145 1.0 ]

Perov-5

6225

ZnCuN2O

data_[Zn1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9213] _cell_length_b [3.9213] _cell_length_c [3.9213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnCuN2O] _chemical_formula_sum '[Zn1 Cu1 N2 O1]' _cell_volume [60.2942] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.4956 1.0 Cu Cu1 1 0.0000 0.0000 0.2694 1.0 N N2 2 0.0000 0.5000 0.3487 1.0 O O3 1 0.5000 0.5000 0.9719 1.0 ]

Perov-5

1245

LiHgNO2

data_[Li1Hg1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9141] _cell_length_b [3.9141] _cell_length_c [3.9141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHgNO2] _chemical_formula_sum '[Li1 Hg1 N1 O2]' _cell_volume [59.9655] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

11804

BeCuO2F

data_[Be1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5765] _cell_length_b [3.5765] _cell_length_c [3.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCuO2F] _chemical_formula_sum '[Be1 Cu1 O2 F1]' _cell_volume [45.7475] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1.0 Cu Cu1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

4092

BaAsNOF

data_[Ba1As1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3121] _cell_length_b [4.3121] _cell_length_c [4.3121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaAsNOF] _chemical_formula_sum '[Ba1 As1 N1 O1 F1]' _cell_volume [80.1789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0209 1.0 As As1 1 0.5000 0.5000 0.5424 1.0 N N2 1 0.5000 0.0000 0.4958 1.0 O O3 1 0.5000 0.5000 0.9569 1.0 F F4 1 0.0000 0.5000 0.4954 1.0 ]

Perov-5

17365

HfPtN3

data_[Hf1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1903] _cell_length_b [4.1903] _cell_length_c [4.1903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfPtN3] _chemical_formula_sum '[Hf1 Pt1 N3]' _cell_volume [73.5784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Pt Pt1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

14889

BAsO3

data_[B1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5060] _cell_length_b [3.5060] _cell_length_c [3.5060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BAsO3] _chemical_formula_sum '[B1 As1 O3]' _cell_volume [43.0951] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 1 0.5000 0.5000 0.5648 1.0 As As1 1 0.0000 0.0000 0.1241 1.0 O O2 2 0.0000 0.5000 0.4402 1.0 O O3 1 0.5000 0.5000 0.9543 1.0 ]

Perov-5

5822

HfMgN2O

data_[Hf1Mg1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9333] _cell_length_b [3.9333] _cell_length_c [3.9333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfMgN2O] _chemical_formula_sum '[Hf1 Mg1 N2 O1]' _cell_volume [60.8526] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.1538 1.0 Mg Mg1 1 0.5000 0.5000 0.5303 1.0 N N2 2 0.0000 0.5000 0.4190 1.0 O O3 1 0.5000 0.5000 0.0103 1.0 ]

Perov-5

17039

SrPtN3

data_[Sr1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0893] _cell_length_b [4.0893] _cell_length_c [4.0893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrPtN3] _chemical_formula_sum '[Sr1 Pt1 N3]' _cell_volume [68.3842] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0298 1.0 Pt Pt1 1 0.5000 0.5000 0.5572 1.0 N N2 2 0.0000 0.5000 0.4847 1.0 N N3 1 0.5000 0.5000 0.0359 1.0 ]

Perov-5

16677

RePbN3

data_[Re1Pb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2953] _cell_length_b [4.2953] _cell_length_c [4.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RePbN3] _chemical_formula_sum '[Re1 Pb1 N3]' _cell_volume [79.2487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1.0 Pb Pb1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

4959

RbBiNOF

data_[Rb1Bi1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.6343] _cell_length_b [4.6343] _cell_length_c [4.6343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [RbBiNOF] _chemical_formula_sum '[Rb1 Bi1 N1 O1 F1]' _cell_volume [99.5297] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Bi Bi1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

4521

LiFeNOF

data_[Li1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6892] _cell_length_b [3.6892] _cell_length_c [3.6892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiFeNOF] _chemical_formula_sum '[Li1 Fe1 N1 O1 F1]' _cell_volume [50.2115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

16463

YCdN3

data_[Y1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4462] _cell_length_b [4.4462] _cell_length_c [4.4462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YCdN3] _chemical_formula_sum '[Y1 Cd1 N3]' _cell_volume [87.8966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]