Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Cu2Bi8Pb3Se3S13 | data_[Cu4Bi16Pb6Se6S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [26.9472]
_cell_length_b [4.2452]
_cell_length_c [16.6578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu2Bi8Pb3Se3S13]
_chemical_formula_sum '[Cu4 Bi16 Pb6 Se6 S26]'
_cell_volume [1527.0932]
_cell_formula_units_Z [2]
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 2 0.0468 0.0000 0.4865 1
Cu Cu1 2 0.4536 0.5000 0.5156 1
Bi Bi2 2 0.1413 0.5000 0.7304 1
Bi Bi3 2 0.1499 0.5000 0.2294 1
Bi Bi4 2 0.1792 0.0000 0.9809 1
Bi Bi5 2 0.1874 0.5000 0.5166 1
Bi Bi6 2 0.3135 0.0000 0.4844 1
Bi Bi7 2 0.3215 0.5000 0.0198 1
Bi Bi8 2 0.3504 0.0000 0.7696 1
Bi Bi9 2 0.3585 0.0000 0.2710 1
Pb Pb10 2 0.0294 0.0000 0.2812 1
Pb Pb11 2 0.4711 0.5000 0.7229 1
Pb Pb12 2 0.5000 0.5000 0.9935 1
Se Se13 2 0.0186 0.5000 0.1395 1
Se Se14 2 0.2108 0.0000 0.6487 1
Se Se15 2 0.2898 0.5000 0.3519 1
S S16 2 0.0638 0.0000 0.6389 1
S S17 2 0.0705 0.5000 0.4455 1
S S18 2 0.1070 0.5000 0.8497 1
S S19 2 0.1395 0.0000 0.1178 1
S S20 2 0.1584 0.0000 0.3680 1
S S21 2 0.2352 0.0000 0.8907 1
S S22 2 0.2653 0.5000 0.1092 1
S S23 2 0.3412 0.5000 0.6313 1
S S24 2 0.3629 0.5000 0.8833 1
S S25 2 0.3926 0.0000 0.1515 1
S S26 2 0.4308 0.0000 0.5585 1
S S27 2 0.4361 0.5000 0.3630 1
S S28 2 0.4750 0.0000 0.8507 1
] | 0.351 | 0.009 | 0.1615 | 0.014 |
MP | Rb2GdCl5 | data_[Rb8Gd4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5058]
_cell_length_b [8.8490]
_cell_length_c [8.3330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2GdCl5]
_chemical_formula_sum '[Rb8 Gd4 Cl20]'
_cell_volume [995.8972]
_cell_formula_units_Z [4]
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 8 0.1719 0.0055 0.9473 1
Gd Gd1 4 0.0027 0.2500 0.4302 1
Cl Cl2 8 0.0708 0.5411 0.3434 1
Cl Cl3 4 0.0120 0.2500 0.1001 1
Cl Cl4 4 0.1689 0.2500 0.6136 1
Cl Cl5 4 0.1922 0.7500 0.6537 1
] | 2.494 | 0.0 | 0.505 | 0.0 |
MP | Fe2PCO7 | data_[Fe8P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2111]
_cell_length_b [6.4627]
_cell_length_c [9.6678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2PCO7]
_chemical_formula_sum '[Fe8 P4 C4 O28]'
_cell_volume [571.2988]
_cell_formula_units_Z [4]
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
[
Fe Fe0 4 0.2620 0.0201 0.2606 1
Fe Fe1 4 0.3637 0.1447 0.9945 1
P P2 4 0.4003 0.6676 0.1157 1
C C3 4 0.0329 0.0499 0.9491 1
O O4 4 0.0483 0.5770 0.6915 1
O O5 4 0.1685 0.0957 0.0231 1
O O6 4 0.2448 0.1944 0.7910 1
O O7 4 0.2900 0.7442 0.1692 1
O O8 4 0.3450 0.0218 0.5015 1
O O9 4 0.4341 0.6639 0.5171 1
O O10 4 0.4544 0.1038 0.2430 1
] | 1.815 | 0.191 | 0.4339 | 0.1509 |
MP | Ga2Hg5Se8 | data_[Ga4Hg10Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [8.5919]
_cell_length_b [8.5919]
_cell_length_c [11.8025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ga2Hg5Se8]
_chemical_formula_sum '[Ga4 Hg10 Se16]'
_cell_volume [871.2752]
_cell_formula_units_Z [2]
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
[
Ga Ga0 4 0.0000 0.0000 0.2375 1
Hg Hg1 8 0.2350 0.2350 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.7500 1
Se Se3 8 0.0000 0.2304 0.6314 1
Se Se4 8 0.0000 0.2551 0.1471 1
] | 0.128 | 0.018 | 0.0776 | 0.0243 |
MP | CaTiO3 | data_[Ca8Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.6833]
_cell_length_b [7.7682]
_cell_length_c [7.6970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaTiO3]
_chemical_formula_sum '[Ca8 Ti8 O24]'
_cell_volume [459.3921]
_cell_formula_units_Z [8]
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 4 0.0000 0.0048 0.7500 1
Ca Ca1 4 0.0000 0.4872 0.2500 1
Ti Ti2 8 0.2500 0.2500 0.0000 1
O O3 8 0.0000 0.2858 0.5488 1
O O4 8 0.1988 0.2545 0.2500 1
O O5 8 0.2104 0.0000 0.0000 1
] | 2.138 | 0.011 | 0.47 | 0.0164 |
MP | LiLu(WO4)2 | data_[Li2Lu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0713]
_cell_length_b [5.8996]
_cell_length_c [10.9453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiLu(WO4)2]
_chemical_formula_sum '[Li2 Lu2 W4 O16]'
_cell_volume [296.1801]
_cell_formula_units_Z [2]
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 2 0.5000 0.2691 0.2500 1
Lu Lu1 2 0.0000 0.3298 0.7500 1
W W2 4 0.2368 0.1749 0.4900 1
O O3 4 0.1613 0.0922 0.1107 1
O O4 4 0.2162 0.3693 0.6154 1
O O5 4 0.2654 0.3718 0.3672 1
O O6 4 0.3394 0.1123 0.9006 1
] | 3.801 | 0.0 | 0.6053 | 0.0 |
MP | KMo5O13 | data_[K4Mo20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.8161]
_cell_length_b [9.1661]
_cell_length_c [16.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KMo5O13]
_chemical_formula_sum '[K4 Mo20 O52]'
_cell_volume [1058.9198]
_cell_formula_units_Z [4]
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 4 0.0000 0.1394 0.2500 1
Mo Mo1 8 0.0000 0.2279 0.6375 1
Mo Mo2 8 0.0000 0.3818 0.0721 1
Mo Mo3 4 0.0000 0.0000 0.0000 1
O O4 16 0.2084 0.2995 0.1303 1
O O5 8 0.0000 0.0083 0.6108 1
O O6 8 0.0000 0.2236 0.5100 1
O O7 8 0.0000 0.4273 0.6383 1
O O8 8 0.1923 0.5000 0.0000 1
O O9 4 0.0000 0.1848 0.7500 1
] | 0.269 | 0.046 | 0.134 | 0.0509 |
MP | SrLuCuS3 | data_[Sr4Lu4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8997]
_cell_length_b [13.0241]
_cell_length_c [10.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrLuCuS3]
_chemical_formula_sum '[Sr4 Lu4 Cu4 S12]'
_cell_volume [509.7358]
_cell_formula_units_Z [4]
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 4 0.0000 0.2511 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4720 0.7500 1
S S3 8 0.0000 0.3652 0.5644 1
S S4 4 0.0000 0.0753 0.7500 1
] | 1.344 | 0.0 | 0.3713 | 0.0 |
MP | CaTaAlO5 | data_[Ca4Ta4Al4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7220]
_cell_length_b [9.0359]
_cell_length_c [7.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTaAlO5]
_chemical_formula_sum '[Ca4 Ta4 Al4 O20]'
_cell_volume [412.7505]
_cell_formula_units_Z [4]
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 4 0.2936 0.6645 0.2887 1
Ta Ta1 2 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.5000 0.0000 0.5000 1
Al Al3 4 0.2404 0.1853 0.7495 1
O O4 4 0.0035 0.1983 0.1203 1
O O5 4 0.2363 0.0645 0.9289 1
O O6 4 0.2435 0.5763 0.7535 1
O O7 4 0.2874 0.0578 0.5993 1
O O8 4 0.4851 0.2028 0.3850 1
] | 3.99 | 0.002 | 0.6171 | 0.0042 |
MP | CsBeH3 | data_[Cs2Be2H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1080]
_cell_length_b [5.9607]
_cell_length_c [7.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsBeH3]
_chemical_formula_sum '[Cs2 Be2 H6]'
_cell_volume [227.6033]
_cell_formula_units_Z [2]
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 2 0.1823 0.2500 0.7689 1
Be Be1 2 0.2393 0.2500 0.2387 1
H H2 4 0.3037 0.0466 0.1717 1
H H3 2 0.0913 0.2500 0.3621 1
] | 3.23 | 0.0 | 0.5658 | 0.0 |
MP | Li(MoSe)3 | data_[Li2Mo6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.9853]
_cell_length_b [8.9853]
_cell_length_c [4.5264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Li(MoSe)3]
_chemical_formula_sum '[Li2 Mo6 Se6]'
_cell_volume [316.4842]
_cell_formula_units_Z [2]
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 2 0.3333 0.6667 0.7500 1
Mo Mo1 6 0.0322 0.1852 0.2500 1
Se Se2 6 0.0627 0.3659 0.7500 1
] | 0.055 | 0.044 | 0.0406 | 0.0492 |
MP | CsTh2(PO4)3 | data_[Cs4Th8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1596]
_cell_length_b [7.0280]
_cell_length_c [8.2599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTh2(PO4)3]
_chemical_formula_sum '[Cs4 Th8 P12 O48]'
_cell_volume [1025.3041]
_cell_formula_units_Z [4]
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 4 0.0000 0.4095 0.7500 1
Th Th1 8 0.1553 0.0928 0.5317 1
P P2 8 0.1932 0.4084 0.1799 1
P P3 4 0.0000 0.0909 0.2500 1
O O4 8 0.0288 0.2087 0.4107 1
O O5 8 0.0717 0.0289 0.7420 1
O O6 8 0.1477 0.4061 0.6453 1
O O7 8 0.1554 0.2432 0.0694 1
O O8 8 0.2055 0.3474 0.3680 1
O O9 8 0.2227 0.0539 0.8300 1
] | 4.512 | 0.0 | 0.6475 | 0.0 |
MP | KHo2Cu(MoO4)4 | data_[K4Ho8Cu4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.2843]
_cell_length_b [12.6870]
_cell_length_c [19.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KHo2Cu(MoO4)4]
_chemical_formula_sum '[K4 Ho8 Cu4 Mo16 O64]'
_cell_volume [1318.2845]
_cell_formula_units_Z [4]
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 4 0.4974 0.4730 0.2482 1
Ho Ho1 8 0.0001 0.1454 0.9687 1
Cu Cu2 4 0.4997 0.1927 0.2495 1
Mo Mo3 8 0.0077 0.2613 0.1460 1
Mo Mo4 8 0.0147 0.4367 0.5914 1
O O5 8 0.1052 0.4114 0.8280 1
O O6 8 0.1216 0.1406 0.3272 1
O O7 8 0.1609 0.3290 0.5412 1
O O8 8 0.1774 0.2381 0.0658 1
O O9 8 0.2268 0.4494 0.1011 1
O O10 8 0.2294 0.2966 0.2136 1
O O11 8 0.2344 0.0175 0.0378 1
O O12 8 0.2435 0.1536 0.6305 1
] | 1.067 | 0.028 | 0.3268 | 0.0345 |
MP | Y2MnSbO7 | data_[Y8Mn4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1452]
_cell_length_b [7.4920]
_cell_length_c [10.3649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Y2MnSbO7]
_chemical_formula_sum '[Y8 Mn4 Sb4 O28]'
_cell_volume [554.8464]
_cell_formula_units_Z [4]
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 4 0.0000 0.0000 0.5000 1
Y Y1 4 0.2500 0.2500 0.2500 1
Mn Mn2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.0000 1
O O4 16 0.2080 0.0321 0.8746 1
O O5 4 0.0000 0.2500 0.0782 1
O O6 4 0.0000 0.2500 0.3773 1
O O7 4 0.0000 0.2500 0.6687 1
] | 0.434 | 0.002 | 0.1866 | 0.0042 |
MP | CaZn(SiO3)2 | data_[Ca4Zn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9643]
_cell_length_b [9.0983]
_cell_length_c [5.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaZn(SiO3)2]
_chemical_formula_sum '[Ca4 Zn4 Si8 O24]'
_cell_volume [463.2748]
_cell_formula_units_Z [4]
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 4 0.0000 0.2973 0.7500 1
Zn Zn1 4 0.0000 0.0960 0.2500 1
Si Si2 8 0.2138 0.4079 0.2693 1
O O3 8 0.1164 0.0895 0.6439 1
O O4 8 0.1387 0.2530 0.1766 1
O O5 8 0.1511 0.4825 0.5029 1
] | 4.057 | 0.038 | 0.6212 | 0.0438 |
MP | Ca2CdAs2 | data_[Ca20Cd10As20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [21.6855]
_cell_length_b [4.3296]
_cell_length_c [14.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2CdAs2]
_chemical_formula_sum '[Ca20 Cd10 As20]'
_cell_volume [1278.6746]
_cell_formula_units_Z [10]
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 2 0.1057 0.0000 0.6337 1
Ca Ca1 2 0.1145 0.0000 0.8766 1
Ca Ca2 2 0.1481 0.0000 0.1484 1
Ca Ca3 2 0.1739 0.0000 0.4206 1
Ca Ca4 2 0.2770 0.0000 0.8071 1
Ca Ca5 2 0.3097 0.5000 0.2305 1
Ca Ca6 2 0.3376 0.5000 0.4975 1
Ca Ca7 2 0.4049 0.0000 0.0642 1
Ca Ca8 2 0.4357 0.0000 0.7870 1
Ca Ca9 2 0.4810 0.5000 0.3852 1
Cd Cd10 2 0.0003 0.0000 0.9996 1
Cd Cd11 2 0.0656 0.5000 0.2692 1
Cd Cd12 2 0.2185 0.5000 0.6171 1
Cd Cd13 2 0.2649 0.5000 0.9683 1
Cd Cd14 2 0.4729 0.0000 0.5618 1
As As15 2 0.0699 0.5000 0.9789 1
As As16 2 0.0858 0.5000 0.4809 1
As As17 2 0.1730 0.5000 0.7782 1
As As18 2 0.1968 0.5000 0.2991 1
As As19 2 0.2644 0.0000 0.0740 1
As As20 2 0.2904 0.0000 0.6095 1
As As21 2 0.3726 0.5000 0.8932 1
As As22 2 0.3812 0.0000 0.3778 1
As As23 2 0.4825 0.5000 0.6774 1
As As24 2 0.4923 0.5000 0.1895 1
] | 0.661 | 0.021 | 0.2453 | 0.0275 |
MP | Ba20Y10Cu(Ru3O20)3 | data_[Ba40Y20Cu2Ru18O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [10.3777]
_cell_length_b [5.9697]
_cell_length_c [48.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba20Y10Cu(Ru3O20)3]
_chemical_formula_sum '[Ba40 Y20 Cu2 Ru18 O120]'
_cell_volume [3026.4085]
_cell_formula_units_Z [2]
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 2 0.0250 0.0000 0.0750 1
Ba Ba1 2 0.0319 0.5000 0.5758 1
Ba Ba2 2 0.0751 0.0000 0.2250 1
Ba Ba3 2 0.0757 0.5000 0.7246 1
Ba Ba4 2 0.1179 0.0000 0.3760 1
Ba Ba5 2 0.1250 0.5000 0.8749 1
Ba Ba6 2 0.1750 0.5000 0.0250 1
Ba Ba7 2 0.1757 0.0000 0.5266 1
Ba Ba8 2 0.2251 0.0000 0.6729 1
Ba Ba9 2 0.2251 0.5000 0.1750 1
Ba Ba10 2 0.2749 0.0000 0.8250 1
Ba Ba11 2 0.2757 0.5000 0.3256 1
Ba Ba12 2 0.3251 0.0000 0.9750 1
Ba Ba13 2 0.3254 0.5000 0.4751 1
Ba Ba14 2 0.3679 0.5000 0.6237 1
Ba Ba15 2 0.3750 0.0000 0.1250 1
Ba Ba16 2 0.4249 0.5000 0.7749 1
Ba Ba17 2 0.4261 0.0000 0.2752 1
Ba Ba18 2 0.4750 0.5000 0.9250 1
Ba Ba19 2 0.4821 0.0000 0.4247 1
Y Y20 2 0.0500 0.0000 0.1501 1
Y Y21 2 0.0525 0.5000 0.6489 1
Y Y22 2 0.1469 0.0000 0.4496 1
Y Y23 2 0.1500 0.5000 0.9500 1
Y Y24 2 0.2496 0.0000 0.7496 1
Y Y25 2 0.2500 0.5000 0.2503 1
Y Y26 2 0.3474 0.5000 0.5508 1
Y Y27 2 0.3500 0.0000 0.0500 1
Y Y28 2 0.4499 0.5000 0.8499 1
Y Y29 2 0.4531 0.0000 0.3508 1
Cu Cu30 2 0.1999 0.0000 0.6000 1
Ru Ru31 2 0.0999 0.5000 0.7999 1
Ru Ru32 2 0.1001 0.0000 0.3004 1
Ru Ru33 2 0.2000 0.5000 0.1000 1
Ru Ru34 2 0.2998 0.5000 0.4000 1
Ru Ru35 2 0.3000 0.0000 0.9000 1
Ru Ru36 2 0.4000 0.0000 0.2000 1
Ru Ru37 2 0.4000 0.5000 0.6999 1
Ru Ru38 1 0.0000 0.0000 0.0000 1
Ru Ru39 1 0.0000 0.5000 0.5000 1
Ru Ru40 1 0.5000 0.0000 0.5000 1
Ru Ru41 1 0.5000 0.5000 0.0000 1
O O42 4 0.0296 0.2651 0.8235 1
O O43 4 0.0301 0.2362 0.3232 1
O O44 4 0.0704 0.2351 0.9765 1
O O45 4 0.0708 0.2666 0.4768 1
O O46 4 0.1287 0.2354 0.6239 1
O O47 4 0.1296 0.2649 0.1234 1
O O48 4 0.1703 0.2648 0.7766 1
O O49 4 0.1703 0.2344 0.2764 1
O O50 4 0.2296 0.2350 0.9235 1
O O51 4 0.2307 0.2662 0.4234 1
O O52 4 0.2704 0.2650 0.0765 1
O O53 4 0.2715 0.2360 0.5762 1
O O54 4 0.3294 0.2350 0.2234 1
O O55 4 0.3300 0.2660 0.7237 1
O O56 4 0.3690 0.2666 0.3764 1
O O57 4 0.3704 0.2350 0.8766 1
O O58 4 0.4295 0.2649 0.0235 1
O O59 4 0.4301 0.2359 0.5233 1
O O60 4 0.4703 0.2349 0.1765 1
O O61 4 0.4716 0.2655 0.6770 1
O O62 2 0.0323 0.0000 0.5761 1
O O63 2 0.0356 0.5000 0.0765 1
O O64 2 0.0633 0.0000 0.7236 1
O O65 2 0.0644 0.5000 0.2234 1
O O66 2 0.1356 0.0000 0.8766 1
O O67 2 0.1370 0.5000 0.3763 1
O O68 2 0.1642 0.5000 0.5232 1
O O69 2 0.1644 0.0000 0.0235 1
O O70 2 0.2356 0.0000 0.1765 1
O O71 2 0.2360 0.5000 0.6771 1
O O72 2 0.2641 0.5000 0.8235 1
O O73 2 0.2643 0.0000 0.3232 1
O O74 2 0.3356 0.5000 0.9765 1
O O75 2 0.3365 0.0000 0.4766 1
O O76 2 0.3644 0.5000 0.1235 1
O O77 2 0.3672 0.0000 0.6240 1
O O78 2 0.4355 0.5000 0.2763 1
O O79 2 0.4356 0.0000 0.7766 1
O O80 2 0.4629 0.5000 0.4235 1
O O81 2 0.4644 0.0000 0.9235 1
] | 0.045 | 0.006 | 0.0347 | 0.0101 |
MP | MnHgPd2 | data_[Mn2Hg2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1555]
_cell_length_b [11.1611]
_cell_length_c [15.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnHgPd2]
_chemical_formula_sum '[Mn2 Hg2 Pd4]'
_cell_volume [1788.7799]
_cell_formula_units_Z [2]
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 2 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2346 0.0000 0.0000 1
] | 0.373 | 1.742 | 0.1684 | 0.6131 |
MP | Mn3VNi2(PO4)6 | data_[Mn9V3Ni6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5856]
_cell_length_b [8.5856]
_cell_length_c [20.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3VNi2(PO4)6]
_chemical_formula_sum '[Mn9 V3 Ni6 P18 O72]'
_cell_volume [1315.3896]
_cell_formula_units_Z [3]
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 3 0.0000 0.0000 0.1425 1
Mn Mn1 3 0.0000 0.0000 0.3581 1
Mn Mn2 3 0.0000 0.0000 0.6423 1
V V3 3 0.0000 0.0000 0.8577 1
Ni Ni4 3 0.0000 0.0000 0.0000 1
Ni Ni5 3 0.0000 0.0000 0.5006 1
P P6 9 0.0009 0.7068 0.7500 1
P P7 9 0.0011 0.2932 0.2499 1
O O8 9 0.0020 0.1972 0.1876 1
O O9 9 0.0021 0.8025 0.6876 1
O O10 9 0.0078 0.8130 0.8114 1
O O11 9 0.0167 0.1806 0.9224 1
O O12 9 0.0218 0.8360 0.4266 1
O O13 9 0.1349 0.4671 0.9792 1
O O14 9 0.1684 0.4853 0.2419 1
O O15 9 0.1706 0.6853 0.7429 1
] | 0.047 | 0.048 | 0.0359 | 0.0526 |
MP | Li3Ni3(PO4)4 | data_[Li12Ni12P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.6216]
_cell_length_b [6.4635]
_cell_length_c [10.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Ni3(PO4)4]
_chemical_formula_sum '[Li12 Ni12 P16 O64]'
_cell_volume [1248.9351]
_cell_formula_units_Z [4]
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 8 0.0797 0.1559 0.9609 1
Li Li1 4 0.0000 0.4356 0.2500 1
Ni Ni2 8 0.1565 0.4795 0.7517 1
Ni Ni3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0799 0.3334 0.4940 1
P P5 8 0.1977 0.0185 0.2466 1
O O6 8 0.0130 0.2038 0.4612 1
O O7 8 0.0748 0.4439 0.6267 1
O O8 8 0.0856 0.4931 0.8889 1
O O9 8 0.1450 0.1848 0.4929 1
O O10 8 0.1502 0.1621 0.7860 1
O O11 8 0.1522 0.2062 0.2102 1
O O12 8 0.2421 0.4459 0.6434 1
O O13 8 0.2452 0.4742 0.3626 1
] | 0.026 | 0.079 | 0.0225 | 0.0775 |
MP | Na2Sb4O11 | data_[Na8Sb16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8188]
_cell_length_b [7.6419]
_cell_length_c [7.2803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Sb4O11]
_chemical_formula_sum '[Na8 Sb16 O44]'
_cell_volume [1097.4800]
_cell_formula_units_Z [4]
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 4 0.0313 0.0000 0.2811 1
Na Na1 4 0.2347 0.5000 0.0761 1
Sb Sb2 8 0.1742 0.2418 0.4361 1
Sb Sb3 4 0.0710 0.5000 0.0969 1
Sb Sb4 4 0.0760 0.5000 0.6171 1
O O5 8 0.0873 0.2436 0.5648 1
O O6 8 0.1318 0.3070 0.1855 1
O O7 8 0.2368 0.2059 0.6669 1
O O8 4 0.0000 0.3255 0.0000 1
O O9 4 0.0231 0.5000 0.3440 1
O O10 4 0.1192 0.5000 0.8692 1
O O11 4 0.1543 0.0000 0.3531 1
O O12 4 0.1675 0.5000 0.5145 1
] | 1.838 | 0.062 | 0.4367 | 0.0643 |
MP | SrLi2Ca | data_[Sr2Li4Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.0196]
_cell_length_b [14.2252]
_cell_length_c [18.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrLi2Ca]
_chemical_formula_sum '[Sr2 Li4 Ca2]'
_cell_volume [3409.2319]
_cell_formula_units_Z [2]
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 2 0.0000 0.5000 0.0000 1
Li Li1 4 0.0000 0.2441 0.0000 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
] | 0.521 | 1.218 | 0.2106 | 0.5076 |
MP | LaMn2BiO6 | data_[La2Mn4Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.7235]
_cell_length_b [5.5499]
_cell_length_c [5.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LaMn2BiO6]
_chemical_formula_sum '[La2 Mn4 Bi2 O12]'
_cell_volume [253.5093]
_cell_formula_units_Z [2]
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 2 0.5000 0.2376 0.4388 1
Mn Mn1 4 0.2484 0.2484 0.9997 1
Bi Bi2 2 0.0000 0.2617 0.5678 1
O O3 4 0.2043 0.4637 0.3167 1
O O4 4 0.2945 0.0337 0.6856 1
O O5 2 0.0000 0.1510 0.9680 1
O O6 2 0.5000 0.3361 0.0211 1
] | 1.135 | 0.117 | 0.3384 | 0.1046 |
MP | Ba3(BrO)2 | data_[Ba24Br16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7737]
_cell_length_b [10.6966]
_cell_length_c [14.4215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(BrO)2]
_chemical_formula_sum '[Ba24 Br16 O16]'
_cell_volume [1826.3106]
_cell_formula_units_Z [8]
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 4 0.0103 0.6810 0.1314 1
Ba Ba1 4 0.0924 0.0839 0.1235 1
Ba Ba2 4 0.2084 0.1090 0.8599 1
Ba Ba3 4 0.3392 0.0252 0.4209 1
Ba Ba4 4 0.4235 0.5561 0.2241 1
Ba Ba5 4 0.4353 0.6582 0.5162 1
Br Br6 4 0.1515 0.7276 0.3789 1
Br Br7 4 0.1524 0.0677 0.6102 1
Br Br8 4 0.3205 0.6272 0.7007 1
Br Br9 4 0.3824 0.2339 0.0972 1
O O10 4 0.0422 0.1029 0.9288 1
O O11 4 0.1554 0.1614 0.3181 1
O O12 4 0.4024 0.0224 0.8819 1
O O13 4 0.4724 0.6076 0.0721 1
] | 2.706 | 0.045 | 0.5239 | 0.0501 |
MP | Fe6P4H23O21 | data_[Fe24P16H92O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.4904]
_cell_length_b [5.3821]
_cell_length_c [20.1501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe6P4H23O21]
_chemical_formula_sum '[Fe24 P16 H92 O84]'
_cell_volume [2328.1109]
_cell_formula_units_Z [4]
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
[
Fe Fe0 8 0.0204 0.2930 0.3393 1
Fe Fe1 8 0.1172 0.0428 0.0779 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0990 0.4798 0.4733 1
P P5 8 0.1048 0.4224 0.6741 1
H H6 8 0.0109 0.1406 0.6214 1
H H7 8 0.1073 0.0442 0.8197 1
H H8 8 0.1244 0.3572 0.7987 1
H H9 8 0.1392 0.0199 0.8364 1
H H10 8 0.1631 0.4101 0.2717 1
H H11 8 0.1998 0.1877 0.0096 1
H H12 8 0.2113 0.1404 0.3567 1
H H13 8 0.2207 0.4695 0.1019 1
H H14 8 0.2373 0.2401 0.2655 1
H H15 8 0.2391 0.3040 0.2322 1
H H16 8 0.2473 0.0468 0.3787 1
H H17 4 0.0000 0.0454 0.7500 1
O O18 8 0.0141 0.0229 0.0997 1
O O19 8 0.0346 0.3930 0.6796 1
O O20 8 0.0696 0.2764 0.0015 1
O O21 8 0.0705 0.2494 0.5093 1
O O22 8 0.0831 0.4637 0.3976 1
O O23 8 0.1246 0.4919 0.7653 1
O O24 8 0.1281 0.3363 0.1483 1
O O25 8 0.1406 0.1883 0.6637 1
O O26 8 0.1699 0.4847 0.4876 1
O O27 8 0.1977 0.0253 0.0318 1
O O28 4 0.0000 0.1356 0.2500 1
] | 1.514 | 0.268 | 0.3956 | 0.1928 |
MP | In5S5Br | data_[In10S10Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.0032]
_cell_length_b [9.2382]
_cell_length_c [15.1372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [In5S5Br]
_chemical_formula_sum '[In10 S10 Br2]'
_cell_volume [559.8090]
_cell_formula_units_Z [2]
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 2 0.0000 0.1399 0.6094 1
In In1 2 0.0000 0.3936 0.0257 1
In In2 2 0.0000 0.5204 0.7559 1
In In3 2 0.0000 0.8149 0.8021 1
In In4 2 0.0000 0.8872 0.4031 1
S S5 2 0.0000 0.0287 0.2513 1
S S6 2 0.0000 0.2985 0.8613 1
S S7 2 0.0000 0.5652 0.1619 1
S S8 2 0.0000 0.7709 0.5636 1
S S9 2 0.0000 0.9404 0.9537 1
Br Br10 2 0.0000 0.4029 0.4584 1
] | 1.115 | 0.0 | 0.335 | 0.0 |
MP | Cd(BO2)2 | data_[Cd12B24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.3503]
_cell_length_b [6.4611]
_cell_length_c [11.3728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Cd(BO2)2]
_chemical_formula_sum '[Cd12 B24 O48]'
_cell_volume [834.0284]
_cell_formula_units_Z [12]
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 4 0.0323 0.6544 0.7671 1
Cd Cd1 4 0.0726 0.0488 0.9967 1
Cd Cd2 4 0.2468 0.6143 0.2253 1
B B3 4 0.0258 0.8752 0.2487 1
B B4 4 0.0374 0.5203 0.0197 1
B B5 4 0.1379 0.2490 0.4618 1
B B6 4 0.1765 0.5963 0.5568 1
B B7 4 0.2121 0.1167 0.2592 1
B B8 4 0.2487 0.9197 0.4511 1
O O9 4 0.0039 0.2975 0.4700 1
O O10 4 0.0414 0.6349 0.5497 1
O O11 4 0.0526 0.6717 0.2445 1
O O12 4 0.0748 0.0375 0.7969 1
O O13 4 0.1046 0.0234 0.1966 1
O O14 4 0.1418 0.0291 0.4875 1
O O15 4 0.1545 0.4884 0.0329 1
O O16 4 0.1704 0.2895 0.3355 1
O O17 4 0.1983 0.3729 0.5510 1
O O18 4 0.2079 0.6970 0.6697 1
O O19 4 0.2211 0.4631 0.8271 1
O O20 4 0.2386 0.6939 0.4601 1
] | 2.908 | 0.032 | 0.5409 | 0.0383 |
MP | LiCu(PO3)4 | data_[Li1Cu1P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9978]
_cell_length_b [7.0049]
_cell_length_c [7.6311]
_cell_angle_alpha [109.2880]
_cell_angle_beta [98.9304]
_cell_angle_gamma [108.3267]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCu(PO3)4]
_chemical_formula_sum '[Li1 Cu1 P4 O12]'
_cell_volume [229.1490]
_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 0.2730 0.2517 0.4482 1
Cu Cu1 1 0.9964 0.9976 0.9971 1
P P2 1 0.1554 0.5945 0.7880 1
P P3 1 0.3595 0.8010 0.2084 1
P P4 1 0.6404 0.1976 0.7922 1
P P5 1 0.8392 0.4039 0.2128 1
O O6 1 0.0324 0.7717 0.8021 1
O O7 1 0.0938 0.6229 0.2330 1
O O8 1 0.2499 0.9811 0.1930 1
O O9 1 0.2916 0.5349 0.6304 1
O O10 1 0.3647 0.1281 0.6405 1
O O11 1 0.3880 0.6714 0.9969 1
O O12 1 0.6099 0.3278 0.0037 1
O O13 1 0.6439 0.8909 0.3572 1
O O14 1 0.6904 0.4419 0.3658 1
O O15 1 0.7360 0.0140 0.8057 1
O O16 1 0.9077 0.3770 0.7740 1
O O17 1 0.9741 0.2292 0.1969 1
] | 0.683 | 0.039 | 0.2504 | 0.0447 |
MP | Ba2Tm2Zn8O13 | data_[Ba4Tm4Zn16O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1360]
_cell_length_b [6.4349]
_cell_length_c [10.3381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2Tm2Zn8O13]
_chemical_formula_sum '[Ba4 Tm4 Zn16 O26]'
_cell_volume [740.8081]
_cell_formula_units_Z [2]
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 2 0.1399 0.0000 0.0636 1
Ba Ba1 2 0.3451 0.5000 0.5569 1
Tm Tm2 2 0.1435 0.0000 0.7037 1
Tm Tm3 2 0.3320 0.5000 0.1901 1
Zn Zn4 4 0.0893 0.2407 0.3757 1
Zn Zn5 4 0.4057 0.2481 0.8794 1
Zn Zn6 2 0.0337 0.5000 0.6351 1
Zn Zn7 2 0.1763 0.5000 0.8735 1
Zn Zn8 2 0.3384 0.0000 0.3396 1
Zn Zn9 2 0.4992 0.0000 0.1183 1
O O10 4 0.0570 0.2294 0.5662 1
O O11 4 0.2527 0.2548 0.7823 1
O O12 4 0.2655 0.2665 0.3457 1
O O13 4 0.4047 0.2479 0.0694 1
O O14 2 0.0064 0.0000 0.8378 1
O O15 2 0.0100 0.5000 0.3160 1
O O16 2 0.0171 0.0000 0.2877 1
O O17 2 0.1688 0.5000 0.0635 1
O O18 2 0.4998 0.0000 0.8185 1
] | 1.621 | 0.04 | 0.4098 | 0.0456 |
MP | H4C6O | data_[H16C24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.1322]
_cell_length_b [5.5962]
_cell_length_c [9.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H4C6O]
_chemical_formula_sum '[H16 C24 O4]'
_cell_volume [442.5806]
_cell_formula_units_Z [4]
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
[
H H0 8 0.1702 0.3655 0.0343 1
H H1 8 0.1707 0.1574 0.8081 1
C C2 8 0.0013 0.1145 0.1272 1
C C3 8 0.0947 0.0904 0.8917 1
C C4 8 0.0958 0.2059 0.0191 1
O O5 4 0.0000 0.2428 0.2500 1
] | 2.924 | 0.183 | 0.5422 | 0.1462 |
MP | CaBePO5 | data_[Ca4Be4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9147]
_cell_length_b [7.7603]
_cell_length_c [9.7913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBePO5]
_chemical_formula_sum '[Ca4 Be4 P4 O20]'
_cell_volume [373.4333]
_cell_formula_units_Z [4]
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 4 0.0029 0.1176 0.6701 1
Be Be1 4 0.4603 0.0865 0.1620 1
P P2 4 0.4696 0.7315 0.0825 1
O O3 4 0.2143 0.5941 0.3138 1
O O4 4 0.2445 0.6027 0.0434 1
O O5 4 0.3307 0.1566 0.3075 1
O O6 4 0.3325 0.6043 0.6426 1
O O7 4 0.3553 0.2184 0.0431 1
] | 0.586 | 0.113 | 0.2273 | 0.1019 |
MP | VF5 | data_[V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.3090]
_cell_length_b [5.1837]
_cell_length_c [7.3437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [VF5]
_chemical_formula_sum '[V4 F20]'
_cell_volume [365.2752]
_cell_formula_units_Z [4]
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 4 0.0013 0.0049 0.0016 1
F F1 4 0.0014 0.1308 0.7492 1
F F2 4 0.0934 0.2723 0.4773 1
F F3 4 0.1617 0.1685 0.1201 1
F F4 4 0.3403 0.3479 0.8757 1
F F5 4 0.4126 0.2164 0.5309 1
] | 2.754 | 0.058 | 0.5281 | 0.061 |
MP | Ba(FeBr4)2 | data_[Ba8Fe16Br64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.5128]
_cell_length_b [22.2716]
_cell_length_c [13.4870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba(FeBr4)2]
_chemical_formula_sum '[Ba8 Fe16 Br64]'
_cell_volume [3458.1856]
_cell_formula_units_Z [8]
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 8 0.1521 0.6124 0.4706 1
Fe Fe1 8 0.1110 0.2466 0.0300 1
Fe Fe2 8 0.2238 0.0043 0.2290 1
Br Br3 8 0.0458 0.7385 0.3579 1
Br Br4 8 0.0507 0.0008 0.1303 1
Br Br5 8 0.0895 0.1731 0.4166 1
Br Br6 8 0.1138 0.1544 0.9431 1
Br Br7 8 0.1623 0.0736 0.6630 1
Br Br8 8 0.1834 0.5980 0.2166 1
Br Br9 8 0.1837 0.5092 0.8988 1
Br Br10 8 0.2143 0.7336 0.6154 1
] | 0.926 | 0.0 | 0.3011 | 0.0 |
MP | AgI | data_[Ag2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.7106]
_cell_length_b [4.7106]
_cell_length_c [7.6137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag2 I2]'
_cell_volume [146.3115]
_cell_formula_units_Z [2]
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 2 0.3333 0.6667 0.0002 1
I I1 2 0.3333 0.6667 0.3797 1
] | 1.388 | 0.003 | 0.3778 | 0.0058 |
MP | Li2Bi(BO2)5 | data_[Li8Bi4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2609]
_cell_length_b [16.4200]
_cell_length_c [7.2587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Bi(BO2)5]
_chemical_formula_sum '[Li8 Bi4 B20 O40]'
_cell_volume [864.5085]
_cell_formula_units_Z [4]
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 4 0.0891 0.6586 0.5153 1
Li Li1 4 0.3073 0.0857 0.6090 1
Bi Bi2 4 0.1687 0.6249 0.0230 1
B B3 4 0.1974 0.5211 0.4216 1
B B4 4 0.2295 0.2315 0.5144 1
B B5 4 0.2593 0.0211 0.2437 1
B B6 4 0.3106 0.1210 0.9929 1
B B7 4 0.4513 0.7258 0.5220 1
O O8 4 0.1159 0.1665 0.5403 1
O O9 4 0.1418 0.5850 0.3095 1
O O10 4 0.1705 0.1902 0.9790 1
O O11 4 0.1878 0.5371 0.6121 1
O O12 4 0.2518 0.0539 0.8618 1
O O13 4 0.2657 0.0023 0.4267 1
O O14 4 0.2686 0.7446 0.5331 1
O O15 4 0.3221 0.0936 0.1834 1
O O16 4 0.4207 0.2141 0.5302 1
O O17 4 0.4890 0.1492 0.9368 1
] | 3.637 | 0.053 | 0.5945 | 0.0569 |
MP | KZrPSe6 | data_[K4Zr4P4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.8622]
_cell_length_b [15.2253]
_cell_length_c [18.3526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [KZrPSe6]
_chemical_formula_sum '[K4 Zr4 P4 Se24]'
_cell_volume [1079.1998]
_cell_formula_units_Z [4]
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 2 0.0000 0.1070 0.8246 1
K K1 2 0.0000 0.4546 0.8163 1
Zr Zr2 2 0.5000 0.2028 0.2338 1
Zr Zr3 2 0.5000 0.2907 0.6023 1
P P4 2 0.0000 0.1176 0.0727 1
P P5 2 0.0000 0.4758 0.5165 1
Se Se6 2 0.0000 0.0206 0.9904 1
Se Se7 2 0.0000 0.0782 0.1954 1
Se Se8 2 0.0000 0.1715 0.6349 1
Se Se9 2 0.0000 0.2142 0.5100 1
Se Se10 2 0.0000 0.2761 0.3228 1
Se Se11 2 0.0000 0.3342 0.2009 1
Se Se12 2 0.0000 0.3873 0.9978 1
Se Se13 2 0.0000 0.4209 0.6334 1
Se Se14 2 0.5000 0.0785 0.3396 1
Se Se15 2 0.5000 0.2107 0.0743 1
Se Se16 2 0.5000 0.2960 0.7542 1
Se Se17 2 0.5000 0.4029 0.4706 1
] | 0.015 | 0.154 | 0.0146 | 0.1286 |
MP | Nd2Si2PbS8 | data_[Nd8Si8Pb4S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.6547]
_cell_length_b [9.0965]
_cell_length_c [10.2427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Nd2Si2PbS8]
_chemical_formula_sum '[Nd8 Si8 Pb4 S32]'
_cell_volume [1275.5291]
_cell_formula_units_Z [4]
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
[
Nd Nd0 4 0.0017 0.4412 0.7531 1
Nd Nd1 4 0.3435 0.4047 0.7481 1
Si Si2 4 0.0888 0.2589 0.5215 1
Si Si3 4 0.4106 0.2566 0.4777 1
Pb Pb4 4 0.1610 0.0898 0.2497 1
S S5 4 0.0533 0.3348 0.0639 1
S S6 4 0.0690 0.0450 0.4265 1
S S7 4 0.1679 0.3941 0.4471 1
S S8 4 0.1679 0.2664 0.7597 1
S S9 4 0.3385 0.1280 0.5706 1
S S10 4 0.3436 0.2562 0.2400 1
S S11 4 0.4104 0.4786 0.5455 1
S S12 4 0.4439 0.1578 0.9465 1
] | 2.409 | 0.0 | 0.497 | 0.0 |
MP | Hg | data_[Hg58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [12.1501]
_cell_length_b [12.1501]
_cell_length_c [12.1501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg58]'
_cell_volume [1793.6488]
_cell_formula_units_Z [58]
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 24 0.0517 0.3605 0.3605 1
Hg Hg1 24 0.0929 0.0929 0.2858 1
Hg Hg2 8 0.1729 0.1729 0.8271 1
Hg Hg3 2 0.0000 0.0000 0.0000 1
] | 0.506 | 0.007 | 0.2067 | 0.0115 |
MP | RbLiMoO5 | data_[Rb8Li8Mo8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9376]
_cell_length_b [12.9811]
_cell_length_c [11.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbLiMoO5]
_chemical_formula_sum '[Rb8 Li8 Mo8 O40]'
_cell_volume [1140.1731]
_cell_formula_units_Z [8]
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 8 0.1916 0.1283 0.7966 1
Li Li1 8 0.0160 0.1765 0.0830 1
Mo Mo2 8 0.0628 0.6259 0.1233 1
O O3 8 0.0331 0.0078 0.3380 1
O O4 8 0.0587 0.1978 0.4881 1
O O5 8 0.0735 0.7045 0.2582 1
O O6 8 0.1452 0.6039 0.5437 1
O O7 8 0.2262 0.1029 0.0673 1
] | 0.471 | 0.278 | 0.1971 | 0.1978 |
MP | K2NaAl3F12 | data_[K4Na2Al6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0479]
_cell_length_b [7.0857]
_cell_length_c [9.8103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2NaAl3F12]
_chemical_formula_sum '[K4 Na2 Al6 F24]'
_cell_volume [489.9209]
_cell_formula_units_Z [2]
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 2 0.0144 0.2500 0.1054 1
K K1 2 0.4646 0.2500 0.3583 1
Na Na2 2 0.2090 0.7500 0.2408 1
Al Al3 2 0.0000 0.0000 0.5000 1
Al Al4 2 0.3078 0.2500 0.7188 1
Al Al5 2 0.5000 0.0000 0.0000 1
F F6 4 0.1338 0.0401 0.3491 1
F F7 4 0.2122 0.0619 0.6054 1
F F8 4 0.2620 0.5435 0.0508 1
F F9 4 0.4182 0.0604 0.8257 1
F F10 2 0.0794 0.7500 0.4983 1
F F11 2 0.1041 0.2500 0.8218 1
F F12 2 0.4739 0.2500 0.0581 1
F F13 2 0.4802 0.7500 0.3790 1
] | 6.834 | 0.0 | 0.7522 | 0.0 |
MP | TaP2H27C9Cl2 | data_[Ta8P16H216C72Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.9874]
_cell_length_b [9.7548]
_cell_length_c [14.7774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaP2H27C9Cl2]
_chemical_formula_sum '[Ta8 P16 H216 C72 Cl16]'
_cell_volume [3852.4185]
_cell_formula_units_Z [8]
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 8 0.1116 0.2950 0.0868 1
P P1 8 0.1046 0.0485 0.1707 1
P P2 8 0.1711 0.4756 0.0050 1
H H3 8 0.0118 0.3738 0.0899 1
H H4 8 0.0136 0.1924 0.0824 1
H H5 8 0.0218 0.0314 0.6037 1
H H6 8 0.0320 0.2761 0.1893 1
H H7 8 0.0445 0.2529 0.9329 1
H H8 8 0.0449 0.4328 0.9496 1
H H9 8 0.0479 0.1008 0.2804 1
H H10 8 0.0623 0.1712 0.6402 1
H H11 8 0.0694 0.0807 0.5372 1
H H12 8 0.0729 0.4406 0.6068 1
H H13 8 0.0814 0.0556 0.8091 1
H H14 8 0.0889 0.4782 0.2148 1
H H15 8 0.0919 0.3524 0.8939 1
H H16 8 0.1066 0.3978 0.4071 1
H H17 8 0.1120 0.1052 0.3311 1
H H18 8 0.1251 0.3114 0.5129 1
H H19 8 0.1364 0.4408 0.6626 1
H H20 8 0.1525 0.1492 0.7290 1
H H21 8 0.1644 0.3064 0.4241 1
H H22 8 0.1703 0.3726 0.8553 1
H H23 8 0.1731 0.0835 0.6266 1
H H24 8 0.1908 0.0013 0.2332 1
H H25 8 0.2144 0.3994 0.6362 1
H H26 8 0.2166 0.4964 0.3751 1
H H27 8 0.2277 0.3393 0.9283 1
H H28 8 0.2440 0.3754 0.5360 1
H H29 8 0.2477 0.0318 0.9010 1
C C30 8 0.0332 0.2824 0.1151 1
C C31 8 0.0601 0.0702 0.6068 1
C C32 8 0.0692 0.3424 0.9498 1
C C33 8 0.0842 0.0496 0.2837 1
C C34 8 0.1019 0.4989 0.1485 1
C C35 8 0.1385 0.3698 0.4578 1
C C36 8 0.1610 0.0561 0.6921 1
C C37 8 0.1992 0.4170 0.9063 1
C C38 8 0.2256 0.4504 0.5760 1
Cl Cl39 8 0.1533 0.1324 0.9938 1
Cl Cl40 8 0.1858 0.2923 0.2057 1
] | 2.81 | 0.085 | 0.5328 | 0.082 |
MP | SiO2 | data_[Si96O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [20.5338]
_cell_length_b [20.5338]
_cell_length_c [20.5338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si96 O192]'
_cell_volume [8657.8567]
_cell_formula_units_Z [96]
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 96 0.0735 0.1774 0.4211 1
O O1 48 0.0000 0.1647 0.3932 1
O O2 48 0.0000 0.3278 0.4281 1
O O3 48 0.0992 0.2500 0.4008 1
O O4 48 0.1085 0.3772 0.3772 1
] | 5.848 | 0.046 | 0.7126 | 0.0509 |
MP | K2Si4O9 | data_[K4Si8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.7051]
_cell_length_b [6.7051]
_cell_length_c [9.6365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [K2Si4O9]
_chemical_formula_sum '[K4 Si8 O18]'
_cell_volume [375.1950]
_cell_formula_units_Z [2]
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 4 0.3333 0.6667 0.4416 1
Si Si1 6 0.1339 0.3657 0.7500 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0259 0.2331 0.6059 1
O O4 6 0.0733 0.5802 0.7500 1
] | 4.63 | 0.031 | 0.6539 | 0.0374 |
MP | Lu3ScV4O12 | data_[Lu3Sc1V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2287]
_cell_length_b [7.6059]
_cell_length_c [5.6082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Lu3ScV4O12]
_chemical_formula_sum '[Lu3 Sc1 V4 O12]'
_cell_volume [222.9912]
_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
[
Lu Lu0 1 0.0255 0.0000 0.0762 1
Lu Lu1 1 0.5192 0.5000 0.4319 1
Lu Lu2 1 0.9728 0.5000 0.9235 1
Sc Sc3 1 0.4831 0.0000 0.5637 1
V V4 2 0.5004 0.2480 0.9983 1
V V5 2 0.9991 0.2482 0.5017 1
O O6 2 0.1873 0.1840 0.8116 1
O O7 2 0.3148 0.1788 0.3178 1
O O8 2 0.6913 0.3173 0.6900 1
O O9 2 0.8136 0.3133 0.1884 1
O O10 1 0.1315 0.5000 0.5525 1
O O11 1 0.3707 0.5000 0.0541 1
O O12 1 0.6293 0.0000 0.9353 1
O O13 1 0.8546 0.0000 0.4470 1
] | 1.529 | 0.019 | 0.3976 | 0.0254 |
MP | H2RuC8S3N(ClO)3 | data_[H16Ru8C64S24N8Cl24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [28.5004]
_cell_length_b [14.7905]
_cell_length_c [10.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H2RuC8S3N(ClO)3]
_chemical_formula_sum '[H16 Ru8 C64 S24 N8 Cl24 O24]'
_cell_volume [4467.3097]
_cell_formula_units_Z [8]
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
[
Ru Ru0 4 0.0299 0.7160 0.4917 1
H H1 4 0.0917 0.6472 0.6844 1
H H2 4 0.1166 0.2175 0.8838 1
H H3 4 0.1477 0.1529 0.7741 1
H H4 4 0.1775 0.5756 0.7661 1
Ru Ru5 4 0.2441 0.1067 0.4812 1
C C6 4 0.0285 0.9185 0.6558 1
C C7 4 0.0315 0.7013 0.0801 1
C C8 4 0.0358 0.7524 0.1776 1
C C9 4 0.0471 0.9240 0.7663 1
C C10 4 0.0552 0.4265 0.0926 1
C C11 4 0.0704 0.4481 0.2030 1
C C12 4 0.1111 0.1795 0.3076 1
C C13 4 0.1313 0.1157 0.3699 1
C C14 4 0.1410 0.0967 0.9465 1
C C15 4 0.1492 0.0345 0.0315 1
C C16 4 0.1505 0.4796 0.6134 1
C C17 4 0.1817 0.8080 0.2031 1
C C18 4 0.1823 0.5506 0.5525 1
C C19 4 0.2176 0.7997 0.1297 1
C C20 4 0.2355 0.4158 0.1628 1
C C21 4 0.2484 0.8352 0.6535 1
S S22 4 0.0026 0.1595 0.0915 1
S S23 4 0.0163 0.7850 0.3109 1
S S24 4 0.0407 0.3536 0.9879 1
S S25 4 0.1651 0.0930 0.4864 1
S S26 4 0.2392 0.2346 0.5983 1
S S27 4 0.2479 0.5223 0.1610 1
N N28 4 0.1349 0.1591 0.8642 1
N N29 4 0.1723 0.5470 0.6750 1
Cl Cl30 4 0.0469 0.6424 0.7054 1
Cl Cl31 4 0.0638 0.5885 0.3977 1
Cl Cl32 4 0.1054 0.7753 0.5133 1
Cl Cl33 4 0.1731 0.6153 0.9593 1
Cl Cl34 4 0.2390 0.1875 0.2902 1
Cl Cl35 4 0.2476 0.9734 0.3607 1
O O36 4 0.0153 0.1370 0.8096 1
O O37 4 0.0536 0.1524 0.1043 1
O O38 4 0.0767 0.3304 0.8936 1
O O39 4 0.1413 0.0655 0.6034 1
O O40 4 0.1944 0.2569 0.6600 1
O O41 4 0.2390 0.0606 0.7836 1
] | 0.618 | 1.319 | 0.2351 | 0.5302 |
MP | MnH19C6I3N2 | data_[Mn4H76C24I12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3705]
_cell_length_b [10.9799]
_cell_length_c [12.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH19C6I3N2]
_chemical_formula_sum '[Mn4 H76 C24 I12 N8]'
_cell_volume [1757.7676]
_cell_formula_units_Z [4]
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 4 0.2358 0.0514 0.8152 1
H H1 4 0.0057 0.0064 0.7113 1
H H2 4 0.0139 0.7281 0.2313 1
H H3 4 0.0217 0.1571 0.8724 1
H H4 4 0.0263 0.6334 0.8809 1
H H5 4 0.0770 0.0352 0.5963 1
H H6 4 0.0866 0.1933 0.1189 1
H H7 4 0.1009 0.2135 0.3588 1
H H8 4 0.1871 0.2037 0.5948 1
H H9 4 0.2020 0.1946 0.2107 1
H H10 4 0.2072 0.5643 0.7259 1
H H11 4 0.2341 0.6652 0.8434 1
H H12 4 0.2726 0.5081 0.8547 1
H H13 4 0.3386 0.0038 0.1210 1
H H14 4 0.3450 0.6936 0.7043 1
H H15 4 0.4021 0.7375 0.8902 1
H H16 4 0.4097 0.0634 0.2446 1
H H17 4 0.4490 0.5847 0.9088 1
H H18 4 0.4663 0.5453 0.6574 1
H H19 4 0.4968 0.1858 0.6861 1
C C20 4 0.0359 0.0780 0.6603 1
C C21 4 0.0497 0.2215 0.8131 1
C C22 4 0.1477 0.2490 0.6589 1
C C23 4 0.2605 0.5866 0.7984 1
C C24 4 0.3964 0.5163 0.6899 1
C C25 4 0.4340 0.6597 0.8494 1
I I26 4 0.1571 0.5968 0.4584 1
I I27 4 0.3108 0.5727 0.1491 1
I I28 4 0.3616 0.2178 0.9142 1
N N29 4 0.1059 0.1567 0.7310 1
N N30 4 0.3587 0.6181 0.7568 1
] | 2.443 | 0.154 | 0.5003 | 0.1286 |
MP | NO4 | data_[N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.1262]
_cell_length_b [8.1294]
_cell_length_c [4.9692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NO4]
_chemical_formula_sum '[N4 O16]'
_cell_volume [247.4736]
_cell_formula_units_Z [4]
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
[
N N0 4 0.2045 0.5919 0.9767 1
O O1 4 0.0638 0.7613 0.4944 1
O O2 4 0.1267 0.7284 0.0487 1
O O3 4 0.2263 0.5582 0.7287 1
O O4 4 0.2353 0.9864 0.6485 1
] | 0.335 | 0.392 | 0.1564 | 0.2513 |
MP | Ag5IO6 | data_[Ag30I6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.0198]
_cell_length_b [6.0198]
_cell_length_c [32.8332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ag5IO6]
_chemical_formula_sum '[Ag30 I6 O36]'
_cell_volume [1030.4029]
_cell_formula_units_Z [6]
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 18 0.0000 0.2953 0.2500 1
Ag Ag1 12 0.0000 0.0000 0.1499 1
I I2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0470 0.4304 0.1330 1
] | 0.021 | 0.009 | 0.019 | 0.014 |
MP | CeMg(BO2)5 | data_[Ce4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8244]
_cell_length_b [7.6783]
_cell_length_c [12.7230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeMg(BO2)5]
_chemical_formula_sum '[Ce4 Mg4 B20 O40]'
_cell_volume [647.3224]
_cell_formula_units_Z [4]
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
[
Ce Ce0 4 0.0519 0.1816 0.2369 1
Mg Mg1 4 0.4821 0.5899 0.8756 1
B B2 4 0.0925 0.6733 0.6067 1
B B3 4 0.1571 0.5988 0.0023 1
B B4 4 0.2742 0.0338 0.0557 1
B B5 4 0.3493 0.5798 0.2615 1
B B6 4 0.4833 0.1849 0.9132 1
O O7 4 0.0296 0.7250 0.9860 1
O O8 4 0.0883 0.1075 0.9191 1
O O9 4 0.1224 0.5458 0.8864 1
O O10 4 0.2060 0.7146 0.2340 1
O O11 4 0.2346 0.5270 0.6475 1
O O12 4 0.3167 0.5347 0.1329 1
O O13 4 0.3210 0.0837 0.8077 1
O O14 4 0.3230 0.6231 0.5102 1
O O15 4 0.4345 0.1539 0.4315 1
O O16 4 0.4463 0.1534 0.1330 1
] | 0.29 | 0.0 | 0.1413 | 0.0 |
MP | LaTi3(BiO4)3 | data_[La2Ti6Bi6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [16.9834]
_cell_length_b [5.4467]
_cell_length_c [5.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LaTi3(BiO4)3]
_chemical_formula_sum '[La2 Ti6 Bi6 O24]'
_cell_volume [499.7558]
_cell_formula_units_Z [2]
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 2 0.1183 0.2521 0.2684 1
Ti Ti1 2 0.2447 0.2490 0.8347 1
Ti Ti2 2 0.7295 0.2529 0.5737 1
Ti Ti3 2 0.9885 0.2486 0.6938 1
Bi Bi4 2 0.4096 0.2260 0.3775 1
Bi Bi5 2 0.5632 0.2735 0.9575 1
Bi Bi6 2 0.8538 0.2429 0.0853 1
O O7 2 0.0038 0.0447 0.0196 1
O O8 2 0.1019 0.3029 0.7687 1
O O9 2 0.2102 0.0128 0.5604 1
O O10 2 0.2295 0.4827 0.0973 1
O O11 2 0.3500 0.1985 0.8950 1
O O12 2 0.4847 0.4966 0.1803 1
O O13 2 0.4887 0.0042 0.6802 1
O O14 2 0.6255 0.3105 0.5251 1
O O15 2 0.7395 0.0460 0.8914 1
O O16 2 0.7656 0.4720 0.3300 1
O O17 2 0.8704 0.1771 0.6831 1
O O18 2 0.9735 0.4561 0.4163 1
] | 2.254 | 0.001 | 0.4819 | 0.0024 |
MP | RbSb3Se5 | data_[Rb4Sb12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [22.5460]
_cell_length_b [4.1260]
_cell_length_c [12.3299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbSb3Se5]
_chemical_formula_sum '[Rb4 Sb12 Se20]'
_cell_volume [1146.9845]
_cell_formula_units_Z [4]
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 4 0.0897 0.2500 0.8494 1
Sb Sb1 4 0.0608 0.7500 0.3915 1
Sb Sb2 4 0.1680 0.2500 0.1940 1
Sb Sb3 4 0.1944 0.2500 0.5503 1
Se Se4 4 0.0452 0.2500 0.2246 1
Se Se5 4 0.0714 0.2500 0.5564 1
Se Se6 4 0.1724 0.7500 0.0386 1
Se Se7 4 0.1825 0.7500 0.3680 1
Se Se8 4 0.1985 0.7500 0.7024 1
] | 0.685 | 0.0 | 0.2509 | 0.0 |
MP | V3(O2F)2 | data_[V6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.0343]
_cell_length_b [4.7133]
_cell_length_c [4.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V6 O8 F4]'
_cell_volume [200.4704]
_cell_formula_units_Z [2]
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 4 0.1539 0.7135 0.9877 1
V V1 2 0.0000 0.2523 0.5201 1
O O2 4 0.1717 0.4401 0.6970 1
O O3 2 0.0000 0.5297 0.2077 1
O O4 2 0.0000 0.9405 0.8019 1
F F5 4 0.1703 0.0469 0.3005 1
] | 0.347 | 0.039 | 0.1602 | 0.0447 |
MP | Ba6Br2N3Cl | data_[Ba12Br4N6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8655]
_cell_length_b [4.1862]
_cell_length_c [9.2464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Br2N3Cl]
_chemical_formula_sum '[Ba12 Br4 N6 Cl2]'
_cell_volume [717.7879]
_cell_formula_units_Z [2]
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 4 0.0138 0.5000 0.7177 1
Ba Ba1 4 0.1527 0.0000 0.6183 1
Ba Ba2 4 0.1798 0.0000 0.0482 1
Br Br3 4 0.1666 0.5000 0.3333 1
N N4 4 0.1667 0.5000 0.8334 1
N N5 2 0.0000 0.0000 0.5000 1
Cl Cl6 2 0.0000 0.0000 0.0000 1
] | 1.164 | 0.006 | 0.3432 | 0.0101 |
MP | RbAg3S2 | data_[Rb4Ag12S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2222]
_cell_length_b [4.3441]
_cell_length_c [8.9751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbAg3S2]
_chemical_formula_sum '[Rb4 Ag12 S8]'
_cell_volume [574.4190]
_cell_formula_units_Z [4]
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 4 0.1345 0.0000 0.0445 1
Ag Ag1 4 0.0573 0.0000 0.3998 1
Ag Ag2 4 0.0984 0.5000 0.6536 1
Ag Ag3 4 0.1874 0.5000 0.4168 1
S S4 4 0.0175 0.5000 0.2253 1
S S5 4 0.1968 0.0000 0.6970 1
] | 0.273 | 0.014 | 0.1354 | 0.0199 |
MP | CSNF5 | data_[C4S4N4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7327]
_cell_length_b [6.0492]
_cell_length_c [8.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CSNF5]
_chemical_formula_sum '[C4 S4 N4 F20]'
_cell_volume [506.1520]
_cell_formula_units_Z [4]
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
[
C C0 4 0.1419 0.7500 0.5264 1
S S1 4 0.1992 0.2500 0.9279 1
N N2 4 0.0373 0.7500 0.5921 1
F F3 8 0.1991 0.5155 0.9276 1
F F4 4 0.0555 0.2500 0.8386 1
F F5 4 0.1198 0.2500 0.0916 1
F F6 4 0.2218 0.7500 0.2636 1
] | 5.452 | 0.423 | 0.6949 | 0.2646 |
MP | Re3S4O8F | data_[Re12S16O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.9817]
_cell_length_b [14.6519]
_cell_length_c [9.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Re3S4O8F]
_chemical_formula_sum '[Re12 S16 O32 F4]'
_cell_volume [1347.7332]
_cell_formula_units_Z [4]
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 4 0.0590 0.9972 0.2592 1
Re Re1 4 0.1299 0.0775 0.0422 1
Re Re2 4 0.1711 0.8934 0.0695 1
S S3 4 0.0228 0.8404 0.1771 1
S S4 4 0.0240 0.1561 0.1925 1
S S5 4 0.1854 0.9880 0.8643 1
S S6 4 0.2145 0.5010 0.7226 1
O O7 4 0.0296 0.5779 0.0732 1
O O8 4 0.0305 0.4307 0.0735 1
O O9 4 0.1143 0.0126 0.4636 1
O O10 4 0.1599 0.7651 0.5395 1
O O11 4 0.1634 0.2800 0.5187 1
O O12 4 0.1882 0.3274 0.8797 1
O O13 4 0.2039 0.6688 0.3956 1
O O14 4 0.2286 0.3096 0.4344 1
F F15 4 0.2346 0.6743 0.9077 1
] | 0.015 | 1.351 | 0.0146 | 0.5371 |
MP | Tl4V2O7 | data_[Tl4V2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0941]
_cell_length_b [6.0941]
_cell_length_c [7.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl4V2O7]
_chemical_formula_sum '[Tl4 V2 O7]'
_cell_volume [255.2472]
_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 2 0.3333 0.6667 0.0753 1
Tl Tl1 2 0.3333 0.6667 0.5916 1
V V2 2 0.0000 0.0000 0.2693 1
O O3 6 0.1551 0.8449 0.7998 1
O O4 1 0.0000 0.0000 0.5000 1
] | 2.608 | 0.0 | 0.5153 | 0.0 |
MP | BaNb2O6 | data_[Ba2Nb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0104]
_cell_length_b [6.1409]
_cell_length_c [10.6762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNb2O6]
_chemical_formula_sum '[Ba2 Nb4 O12]'
_cell_volume [262.9269]
_cell_formula_units_Z [2]
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 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.4670 0.0449 0.3498 1
O O2 4 0.0021 0.5852 0.1503 1
O O3 4 0.4965 0.6992 0.9628 1
O O4 4 0.4978 0.6169 0.6972 1
] | 2.615 | 0.0 | 0.516 | 0.0 |
MP | Nd2TiO5 | data_[Nd8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8253]
_cell_length_b [3.8584]
_cell_length_c [11.5563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2TiO5]
_chemical_formula_sum '[Nd8 Ti4 O20]'
_cell_volume [482.6834]
_cell_formula_units_Z [4]
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
[
Nd Nd0 4 0.1059 0.7500 0.2795 1
Nd Nd1 4 0.1376 0.7500 0.9444 1
Ti Ti2 4 0.1831 0.7500 0.6243 1
O O3 4 0.0087 0.2500 0.8962 1
O O4 4 0.0223 0.7500 0.6592 1
O O5 4 0.2231 0.7500 0.4641 1
O O6 4 0.2328 0.2500 0.2708 1
O O7 4 0.2373 0.2500 0.6215 1
] | 3.314 | 0.0 | 0.572 | 0.0 |
MP | LiVP2HO8 | data_[Li2V2P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8748]
_cell_length_b [8.0124]
_cell_length_c [7.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiVP2HO8]
_chemical_formula_sum '[Li2 V2 P4 H2 O16]'
_cell_volume [282.1891]
_cell_formula_units_Z [2]
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 2 0.1504 0.8730 0.6038 1
V V1 2 0.2590 0.4984 0.7647 1
P P2 2 0.1167 0.8478 0.9811 1
P P3 2 0.3744 0.1565 0.5104 1
H H4 2 0.2890 0.5114 0.2638 1
O O5 2 0.0121 0.4426 0.1963 1
O O6 2 0.0762 0.3334 0.8850 1
O O7 2 0.1105 0.0533 0.4039 1
O O8 2 0.2111 0.6731 0.9355 1
O O9 2 0.2713 0.3261 0.5636 1
O O10 2 0.3907 0.9434 0.0971 1
O O11 2 0.4126 0.6764 0.6097 1
O O12 2 0.4968 0.0493 0.6866 1
] | 1.475 | 0.046 | 0.3902 | 0.0509 |
MP | Y2HgPb | data_[Y4Hg2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.1582]
_cell_length_b [12.8154]
_cell_length_c [18.4591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2HgPb]
_chemical_formula_sum '[Y4 Hg2 Pb2]'
_cell_volume [2876.1541]
_cell_formula_units_Z [2]
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 4 0.2330 0.5000 0.5000 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.198 | 2.205 | 0.1074 | 0.6879 |
MP | Li2CuPd | data_[Li4Cu2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7562]
_cell_length_b [10.3194]
_cell_length_c [14.5357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2CuPd]
_chemical_formula_sum '[Li4 Cu2 Pd2]'
_cell_volume [1463.4202]
_cell_formula_units_Z [2]
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 4 0.2492 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.487 | 1.555 | 0.2015 | 0.5785 |
MP | Li3VBO5 | data_[Li12V4B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.9092]
_cell_length_b [16.2555]
_cell_length_c [4.7492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3VBO5]
_chemical_formula_sum '[Li12 V4 B4 O20]'
_cell_volume [378.9992]
_cell_formula_units_Z [4]
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 4 0.1502 0.2906 0.9978 1
Li Li1 4 0.1774 0.5066 0.0090 1
Li Li2 4 0.2032 0.8859 0.0115 1
V V3 4 0.1638 0.1018 0.0147 1
B B4 4 0.1901 0.7076 0.9953 1
O O5 4 0.1068 0.2741 0.5900 1
O O6 4 0.1840 0.8933 0.5798 1
O O7 4 0.1915 0.6984 0.6868 1
O O8 4 0.2015 0.5040 0.5874 1
O O9 4 0.2232 0.1269 0.6227 1
] | 1.893 | 0.1 | 0.4431 | 0.0929 |
MP | BaO | data_[Ba4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6149]
_cell_length_b [5.6149]
_cell_length_c [5.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba4 O4]'
_cell_volume [177.0200]
_cell_formula_units_Z [4]
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 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
] | 2.091 | 0.0 | 0.465 | 0.0 |
MP | FeTeCl7 | data_[Fe2Te2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7895]
_cell_length_b [8.6710]
_cell_length_c [10.3310]
_cell_angle_alpha [85.1247]
_cell_angle_beta [76.9468]
_cell_angle_gamma [83.2423]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeTeCl7]
_chemical_formula_sum '[Fe2 Te2 Cl14]'
_cell_volume [587.2986]
_cell_formula_units_Z [2]
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
[
Fe Fe0 1 0.4959 0.1237 0.1239 1
Fe Fe1 1 0.7483 0.5537 0.5638 1
Te Te2 1 0.2000 0.9226 0.5433 1
Te Te3 1 0.9480 0.4926 0.0957 1
Cl Cl4 1 0.0636 0.7276 0.1305 1
Cl Cl5 1 0.0715 0.6074 0.5220 1
Cl Cl6 1 0.1641 0.4633 0.8865 1
Cl Cl7 1 0.2914 0.3287 0.2083 1
Cl Cl8 1 0.3230 0.1570 0.5688 1
Cl Cl9 1 0.4114 0.0483 0.9526 1
Cl Cl10 1 0.4811 0.9252 0.2787 1
Cl Cl11 1 0.5421 0.7534 0.6574 1
Cl Cl12 1 0.6699 0.5040 0.3742 1
Cl Cl13 1 0.6728 0.6138 0.0103 1
Cl Cl14 1 0.7114 0.3523 0.7008 1
Cl Cl15 1 0.8179 0.1828 0.0701 1
Cl Cl16 1 0.9410 0.0340 0.4373 1
Cl Cl17 1 0.9937 0.9187 0.7582 1
] | 1.264 | 0.0 | 0.3592 | 0.0 |
MP | CsNaTe | data_[Cs2Na2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.3608]
_cell_length_b [5.3608]
_cell_length_c [8.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CsNaTe]
_chemical_formula_sum '[Cs2 Na2 Te2]'
_cell_volume [249.3566]
_cell_formula_units_Z [2]
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 2 0.0000 0.5000 0.3421 1
Na Na1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.7996 1
] | 1.97 | 0.0 | 0.4518 | 0.0 |
MP | Dy5Si2BO13 | data_[Dy10Si4B2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.2648]
_cell_length_b [6.7784]
_cell_length_c [9.2801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Dy5Si2BO13]
_chemical_formula_sum '[Dy10 Si4 B2 O26]'
_cell_volume [506.5762]
_cell_formula_units_Z [2]
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
[
Dy Dy0 2 0.3447 0.2601 0.6675 1
Dy Dy1 2 0.6538 0.2597 0.3225 1
Dy Dy2 1 0.2423 0.0000 0.2367 1
Dy Dy3 1 0.2479 0.5000 0.0183 1
Dy Dy4 1 0.7542 0.5000 0.7662 1
Dy Dy5 1 0.7642 0.0000 0.0108 1
Dy Dy6 1 0.9892 0.5000 0.2254 1
Dy Dy7 1 0.9954 0.0000 0.7643 1
Si Si8 1 0.0294 0.0000 0.4020 1
Si Si9 1 0.3677 0.0000 0.9670 1
Si Si10 1 0.5988 0.0000 0.6261 1
Si Si11 1 0.9699 0.5000 0.6006 1
B B12 1 0.4087 0.5000 0.3762 1
B B13 1 0.6302 0.5000 0.0293 1
O O14 2 0.0921 0.1926 0.3402 1
O O15 2 0.2457 0.1926 0.9080 1
O O16 2 0.3547 0.3189 0.2634 1
O O17 2 0.6548 0.1902 0.7505 1
O O18 2 0.7406 0.3194 0.0868 1
O O19 2 0.9056 0.3071 0.6591 1
O O20 1 0.1336 0.0000 0.6053 1
O O21 1 0.1700 0.5000 0.6714 1
O O22 1 0.3443 0.5000 0.4933 1
O O23 1 0.3952 0.0000 0.5270 1
O O24 1 0.4716 0.0000 0.8672 1
O O25 1 0.4863 0.0000 0.1674 1
O O26 1 0.5192 0.5000 0.8454 1
O O27 1 0.5336 0.5000 0.1201 1
O O28 1 0.5956 0.5000 0.4657 1
O O29 1 0.6773 0.0000 0.5049 1
O O30 1 0.8277 0.0000 0.3187 1
O O31 1 0.8666 0.5000 0.3972 1
O O32 1 0.9978 0.5000 0.9947 1
O O33 1 0.9994 0.0000 0.0031 1
] | 4.54 | 0.027 | 0.6491 | 0.0335 |
MP | Li4Zn(PO4)2 | data_[Li16Zn4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.2101]
_cell_length_b [10.3935]
_cell_length_c [8.2152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Zn(PO4)2]
_chemical_formula_sum '[Li16 Zn4 P8 O32]'
_cell_volume [678.0724]
_cell_formula_units_Z [4]
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 2 0.1496 0.6943 0.8996 1
Li Li1 2 0.1506 0.4973 0.4036 1
Li Li2 2 0.3429 0.0066 0.0914 1
Li Li3 2 0.3434 0.1842 0.5908 1
Li Li4 2 0.3954 0.6816 0.6484 1
Li Li5 2 0.4012 0.5080 0.1524 1
Li Li6 2 0.4780 0.4176 0.4760 1
Li Li7 2 0.4844 0.7679 0.9851 1
Zn Zn8 2 0.0897 0.1885 0.8409 1
Zn Zn9 2 0.0919 0.0007 0.3403 1
P P10 2 0.2307 0.9389 0.7143 1
P P11 2 0.2310 0.2525 0.2149 1
P P12 2 0.2882 0.7533 0.2759 1
P P13 2 0.2914 0.4368 0.7786 1
O O14 2 0.0695 0.9499 0.5644 1
O O15 2 0.0704 0.2444 0.0642 1
O O16 2 0.1370 0.6785 0.3142 1
O O17 2 0.1382 0.5125 0.8104 1
O O18 2 0.1920 0.1759 0.3642 1
O O19 2 0.1941 0.0153 0.8646 1
O O20 2 0.2399 0.8972 0.2352 1
O O21 2 0.2487 0.2908 0.7471 1
O O22 2 0.2736 0.3932 0.2715 1
O O23 2 0.2738 0.7984 0.7704 1
O O24 2 0.3368 0.6925 0.1225 1
O O25 2 0.3402 0.4938 0.6224 1
O O26 2 0.3810 0.0010 0.6588 1
O O27 2 0.3825 0.1896 0.1632 1
O O28 2 0.4372 0.7468 0.4361 1
O O29 2 0.4398 0.4475 0.9383 1
] | 4.659 | 0.001 | 0.6555 | 0.0024 |
MP | LiIrO2 | data_[Li6Ir6O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5316]
_cell_length_b [9.5864]
_cell_length_c [4.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiIrO2]
_chemical_formula_sum '[Li6 Ir6 O12]'
_cell_volume [244.4513]
_cell_formula_units_Z [6]
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 4 0.0000 0.3230 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.0000 0.1663 0.0000 1
Ir Ir3 2 0.0000 0.5000 0.0000 1
O O4 8 0.2392 0.3337 0.2177 1
O O5 4 0.2380 0.0000 0.2158 1
] | 0.0 | 0.163 | 0.0 | 0.1342 |
MP | Rb2CeBr5 | data_[Rb8Ce4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1158]
_cell_length_b [9.4733]
_cell_length_c [8.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CeBr5]
_chemical_formula_sum '[Rb8 Ce4 Br20]'
_cell_volume [1175.7949]
_cell_formula_units_Z [4]
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 8 0.1719 0.0050 0.9470 1
Ce Ce1 4 0.0040 0.2500 0.4262 1
Br Br2 8 0.0742 0.5426 0.3386 1
Br Br3 4 0.0095 0.2500 0.0858 1
Br Br4 4 0.1751 0.2500 0.6208 1
Br Br5 4 0.1985 0.7500 0.6600 1
] | 0.32 | 0.0 | 0.1514 | 0.0 |
MP | Li3Cr2(PO4)3 | data_[Li12Cr8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.4286]
_cell_length_b [8.7029]
_cell_length_c [12.2125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Cr2(PO4)3]
_chemical_formula_sum '[Li12 Cr8 P12 O48]'
_cell_volume [895.1579]
_cell_formula_units_Z [4]
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 4 0.2865 0.1909 0.4483 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.1048 0.7500 1
Li Li3 2 0.5000 0.4010 0.7500 1
Li Li4 2 0.5000 0.5000 0.0000 1
Cr Cr5 4 0.2176 0.4974 0.3562 1
Cr Cr6 4 0.2815 0.0008 0.6419 1
P P7 4 0.1541 0.3602 0.6070 1
P P8 4 0.3500 0.1469 0.8973 1
P P9 2 0.0000 0.2024 0.2500 1
P P10 2 0.5000 0.2875 0.2500 1
O O11 4 0.0148 0.4185 0.8911 1
O O12 4 0.0679 0.0911 0.1622 1
O O13 4 0.1285 0.2955 0.3125 1
O O14 4 0.1415 0.1803 0.5938 1
O O15 4 0.2526 0.4118 0.5079 1
O O16 4 0.2526 0.0572 0.9833 1
O O17 4 0.2530 0.4084 0.7105 1
O O18 4 0.2688 0.0957 0.7879 1
O O19 4 0.3457 0.3241 0.9129 1
O O20 4 0.3781 0.1905 0.1861 1
O O21 4 0.4295 0.3970 0.3382 1
O O22 4 0.4715 0.1084 0.5931 1
] | 2.946 | 0.036 | 0.5439 | 0.042 |
MP | NaMn3V4O12 | data_[Na3Mn9V12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.6161]
_cell_length_b [10.6161]
_cell_length_c [6.4800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaMn3V4O12]
_chemical_formula_sum '[Na3 Mn9 V12 O36]'
_cell_volume [632.4635]
_cell_formula_units_Z [3]
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 3 0.0000 0.0000 0.0000 1
Mn Mn1 9 0.0000 0.5000 0.0000 1
V V2 9 0.0000 0.5000 0.5000 1
V V3 3 0.0000 -0.0000 0.5000 1
O O4 18 0.0274 0.8663 0.6672 1
O O5 18 0.0394 0.7708 0.0603 1
] | 0.237 | 0.059 | 0.1224 | 0.0618 |
MP | PH8N3O2 | data_[P4H32N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9611]
_cell_length_b [8.5090]
_cell_length_c [9.3276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8N3O2]
_chemical_formula_sum '[P4 H32 N12 O8]'
_cell_volume [511.2920]
_cell_formula_units_Z [4]
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
[
P P0 4 0.3035 0.1729 0.0776 1
H H1 4 0.0979 0.6746 0.9997 1
H H2 4 0.1222 0.0050 0.1723 1
H H3 4 0.1977 0.1570 0.8117 1
H H4 4 0.2491 0.5146 0.0372 1
H H5 4 0.2869 0.5149 0.3966 1
H H6 4 0.3312 0.6700 0.1564 1
H H7 4 0.3329 0.6840 0.9748 1
H H8 4 0.3740 0.5473 0.7355 1
N N9 4 0.2071 0.0852 0.9025 1
N N10 4 0.2539 0.6373 0.0405 1
N N11 4 0.2719 0.0445 0.2027 1
O O12 4 0.1679 0.1838 0.5686 1
O O13 4 0.4631 0.7068 0.3662 1
] | 4.691 | 0.0 | 0.6572 | 0.0 |
MP | BeSi(AgO2)2 | data_[Be8Si8Ag16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.1497]
_cell_length_b [5.0437]
_cell_length_c [14.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [BeSi(AgO2)2]
_chemical_formula_sum '[Be8 Si8 Ag16 O32]'
_cell_volume [737.3831]
_cell_formula_units_Z [8]
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 4 0.0158 0.0252 0.5047 1
Be Be1 4 0.2359 0.5017 0.2513 1
Si Si2 4 0.0156 0.5258 0.6255 1
Si Si3 4 0.2335 0.0027 0.8798 1
Ag Ag4 4 0.0037 0.0189 0.7529 1
Ag Ag5 4 0.0132 0.5103 0.3779 1
Ag Ag6 4 0.2359 0.5238 0.0028 1
Ag Ag7 4 0.2362 0.0199 0.1277 1
O O8 4 0.0051 0.7883 0.0979 1
O O9 4 0.0065 0.2878 0.0323 1
O O10 4 0.0937 0.3939 0.2064 1
O O11 4 0.0939 0.8915 0.9253 1
O O12 4 0.1665 0.0849 0.4660 1
O O13 4 0.1666 0.5809 0.6640 1
O O14 4 0.1998 0.2641 0.8147 1
O O15 4 0.2007 0.7643 0.3161 1
] | 0.788 | 0.06 | 0.2734 | 0.0626 |
MP | Al4InAgTe8 | data_[Al8In2Ag2Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8592]
_cell_length_b [11.8616]
_cell_length_c [8.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Al4InAgTe8]
_chemical_formula_sum '[Al8 In2 Ag2 Te16]'
_cell_volume [936.3938]
_cell_formula_units_Z [2]
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 4 0.2396 0.7502 0.2468 1
Al Al1 2 0.0000 0.5105 0.0000 1
Al Al2 2 0.0000 0.9884 0.5000 1
In In3 2 0.0000 0.5013 0.5000 1
Ag Ag4 2 0.0000 0.9998 0.0000 1
Te Te5 4 0.0060 0.3625 0.2349 1
Te Te6 4 0.0121 0.8637 0.7415 1
Te Te7 4 0.2323 0.1371 0.4911 1
Te Te8 4 0.2421 0.6365 0.9942 1
] | 0.396 | 0.011 | 0.1754 | 0.0164 |
MP | Sr2As2O7 | data_[Sr16As16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [7.2438]
_cell_length_b [7.2438]
_cell_length_c [26.1212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Sr2As2O7]
_chemical_formula_sum '[Sr16 As16 O56]'
_cell_volume [1370.6522]
_cell_formula_units_Z [8]
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 4 0.1037 0.3466 0.6268 1
Sr Sr1 4 0.1238 0.7570 0.5123 1
Sr Sr2 4 0.1539 0.4737 0.2715 1
Sr Sr3 4 0.2329 0.7274 0.8746 1
As As4 4 0.0176 0.2778 0.4963 1
As As5 4 0.1446 0.2502 0.8872 1
As As6 4 0.2653 0.3540 0.3941 1
As As7 4 0.3119 0.6054 0.7386 1
O O8 4 0.0141 0.5544 0.0409 1
O O9 4 0.0436 0.8286 0.4188 1
O O10 4 0.0789 0.7155 0.6143 1
O O11 4 0.1130 0.4080 0.8396 1
O O12 4 0.1149 0.8329 0.2686 1
O O13 4 0.1204 0.2269 0.3562 1
O O14 4 0.1317 0.4241 0.4490 1
O O15 4 0.1539 0.4439 0.7186 1
O O16 4 0.1759 0.8022 0.9677 1
O O17 4 0.2009 0.7650 0.7755 1
O O18 4 0.2175 0.5563 0.1643 1
O O19 4 0.2749 0.3930 0.9313 1
O O20 4 0.3287 0.5529 0.3653 1
O O21 4 0.4983 0.4993 0.7631 1
] | 3.252 | 0.0 | 0.5675 | 0.0 |
MP | Cd2SnO4 | data_[Cd8Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.5618]
_cell_length_b [6.5851]
_cell_length_c [9.5344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Cd2SnO4]
_chemical_formula_sum '[Cd8 Sn4 O16]'
_cell_volume [411.9791]
_cell_formula_units_Z [4]
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 4 0.0000 0.2500 0.1404 1
Cd Cd1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0130 0.7165 1
O O4 8 0.2153 0.2500 0.4985 1
] | 0.22 | 0.028 | 0.116 | 0.0345 |
MP | Ca3N2 | data_[Ca3N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8544]
_cell_length_b [3.8544]
_cell_length_c [6.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca3 N2]'
_cell_volume [89.1966]
_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 2 0.3333 0.6667 0.6660 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.2288 1
] | 1.417 | 0.093 | 0.382 | 0.0879 |
MP | Cs10Tl6SiO4 | data_[Cs40Tl24Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2_1/c]
_cell_length_a [19.6367]
_cell_length_b [11.7546]
_cell_length_c [15.2745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs10Tl6SiO4]
_chemical_formula_sum '[Cs40 Tl24 Si4 O16]'
_cell_volume [3525.6431]
_cell_formula_units_Z [4]
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 4 0.0651 0.1787 0.6944 1
Cs Cs1 4 0.0966 0.6593 0.1717 1
Cs Cs2 4 0.1243 0.0335 0.4381 1
Cs Cs3 4 0.2447 0.0379 0.8121 1
Cs Cs4 4 0.2467 0.2180 0.0845 1
Cs Cs5 4 0.2540 0.6784 0.5441 1
Cs Cs6 4 0.2542 0.6730 0.8117 1
Cs Cs7 4 0.3786 0.0391 0.4442 1
Cs Cs8 4 0.4052 0.6487 0.1799 1
Cs Cs9 4 0.4264 0.1891 0.7012 1
Tl Tl10 4 0.0566 0.1177 0.9583 1
Tl Tl11 4 0.0713 0.5071 0.6384 1
Tl Tl12 4 0.0765 0.6479 0.4318 1
Tl Tl13 4 0.4329 0.0994 0.9577 1
Tl Tl14 4 0.4335 0.5147 0.6418 1
Tl Tl15 4 0.4350 0.6690 0.4416 1
Si Si16 4 0.2497 0.5250 0.0996 1
O O17 4 0.1792 0.0518 0.6185 1
O O18 4 0.2505 0.6360 0.1689 1
O O19 4 0.2508 0.5687 0.9957 1
O O20 4 0.3177 0.0563 0.6208 1
] | 0.192 | 0.0 | 0.105 | 0.0 |
MP | BiAsO4 | data_[Bi4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8359]
_cell_length_b [7.2886]
_cell_length_c [8.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiAsO4]
_chemical_formula_sum '[Bi4 As4 O16]'
_cell_volume [336.0193]
_cell_formula_units_Z [4]
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
[
Bi Bi0 4 0.2011 0.1330 0.2814 1
As As1 4 0.3118 0.6625 0.2017 1
O O2 4 0.1302 0.6438 0.6096 1
O O3 4 0.1596 0.5015 0.2372 1
O O4 4 0.3623 0.6015 0.0268 1
O O5 4 0.3878 0.2071 0.1085 1
] | 3.17 | 0.007 | 0.5614 | 0.0115 |
MP | Li5Mn2NiO8 | data_[Li10Mn4Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1157]
_cell_length_b [5.7369]
_cell_length_c [5.8091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5Mn2NiO8]
_chemical_formula_sum '[Li10 Mn4 Ni2 O16]'
_cell_volume [277.3563]
_cell_formula_units_Z [2]
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 4 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Li Li3 2 0.0000 0.5000 0.5000 1
Mn Mn4 4 0.2500 0.2500 0.0000 1
Ni Ni5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0182 0.2366 0.7831 1
O O7 4 0.2427 0.5000 0.7650 1
O O8 4 0.2500 0.5000 0.2257 1
] | 0.598 | 0.03 | 0.2303 | 0.0364 |
MP | K(WO3)3 | data_[K4W12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4958]
_cell_length_b [13.0727]
_cell_length_c [7.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K(WO3)3]
_chemical_formula_sum '[K4 W12 O36]'
_cell_volume [762.9194]
_cell_formula_units_Z [4]
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 4 0.0000 0.0000 0.7332 1
W W1 4 0.2494 0.2493 0.9998 1
W W2 4 0.2509 0.2504 0.4998 1
W W3 4 0.4989 0.9998 0.4995 1
O O4 4 0.0002 0.4926 0.7500 1
O O5 4 0.0014 0.2084 0.4913 1
O O6 4 0.1850 0.3985 0.4914 1
O O7 4 0.1855 0.3953 0.0089 1
O O8 4 0.2389 0.2535 0.7565 1
O O9 4 0.2609 0.2465 0.2433 1
O O10 4 0.3155 0.1050 0.9915 1
O O11 4 0.3162 0.1022 0.5088 1
O O12 4 0.4991 0.2908 0.5090 1
] | 0.507 | 0.007 | 0.2069 | 0.0115 |
MP | LiFeF3 | data_[Li6Fe6F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1749]
_cell_length_b [5.1749]
_cell_length_c [14.5676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li6 Fe6 F18]'
_cell_volume [337.8428]
_cell_formula_units_Z [6]
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 6 0.0000 0.0000 0.1447 1
Fe Fe1 6 0.0000 0.0000 0.3460 1
F F2 18 0.0061 0.6915 0.7499 1
] | 0.011 | 0.246 | 0.0114 | 0.1813 |
MP | LiVSiO4 | data_[Li4V4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4668]
_cell_length_b [5.5504]
_cell_length_c [4.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li4 V4 Si4 O16]'
_cell_volume [255.4729]
_cell_formula_units_Z [4]
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 4 0.1103 0.7500 0.4426 1
V V1 4 0.2238 0.2500 0.4792 1
Si Si2 4 0.0000 0.0000 0.0000 1
O O3 8 0.1599 0.0043 0.1965 1
O O4 4 0.0672 0.2500 0.7750 1
O O5 4 0.0737 0.7500 0.8125 1
] | 1.456 | 0.092 | 0.3875 | 0.0871 |
MP | UTe3O8 | data_[U8Te24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.4169]
_cell_length_b [11.4169]
_cell_length_c [11.4169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [UTe3O8]
_chemical_formula_sum '[U8 Te24 O64]'
_cell_volume [1488.1549]
_cell_formula_units_Z [8]
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
[
U U0 4 0.0000 0.0000 0.0000 1
U U1 4 0.0000 0.0000 0.5000 1
Te Te2 24 0.0470 0.2410 0.7828 1
O O3 24 0.0805 0.6013 0.1761 1
O O4 24 0.0903 0.6592 0.6138 1
O O5 8 0.0934 0.5934 0.9066 1
O O6 8 0.0936 0.0936 0.0936 1
] | 0.089 | 0.152 | 0.0589 | 0.1274 |
MP | Gd3ScS6 | data_[Gd12Sc4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [13.6028]
_cell_length_b [16.3534]
_cell_length_c [3.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Gd3ScS6]
_chemical_formula_sum '[Gd12 Sc4 S24]'
_cell_volume [855.7678]
_cell_formula_units_Z [4]
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
[
Gd Gd0 4 0.0464 0.2194 0.5000 1
Gd Gd1 4 0.1836 0.6497 0.5000 1
Gd Gd2 4 0.2476 0.8984 0.0000 1
Sc Sc3 2 0.0000 0.0000 0.0000 1
Sc Sc4 2 0.0000 0.5000 0.0000 1
S S5 4 0.0208 0.3961 0.5000 1
S S6 4 0.0915 0.9218 0.5000 1
S S7 4 0.1067 0.7524 0.0000 1
S S8 4 0.1217 0.1110 0.0000 1
S S9 4 0.1859 0.2894 0.0000 1
S S10 4 0.1865 0.5224 0.0000 1
] | 0.39 | 0.0 | 0.1736 | 0.0 |
MP | BaHgRuO5 | data_[Ba6Hg6Ru6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.3659]
_cell_length_b [10.3659]
_cell_length_c [8.6207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BaHgRuO5]
_chemical_formula_sum '[Ba6 Hg6 Ru6 O30]'
_cell_volume [802.2097]
_cell_formula_units_Z [6]
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 4 0.3333 0.6667 0.4834 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Hg Hg2 6 0.0128 0.6795 0.7500 1
Ru Ru3 6 0.0126 0.6703 0.2500 1
O O4 12 0.1079 0.7570 0.0737 1
O O5 6 0.0908 0.2082 0.7500 1
O O6 6 0.1197 0.5491 0.2500 1
O O7 6 0.1636 0.5003 0.7500 1
] | 0.35 | 0.0 | 0.1612 | 0.0 |
MP | LiFe(PO3)4 | data_[Li4Fe4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.0409]
_cell_length_b [8.1203]
_cell_length_c [9.5197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiFe(PO3)4]
_chemical_formula_sum '[Li4 Fe4 P16 O48]'
_cell_volume [1008.1025]
_cell_formula_units_Z [4]
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 4 0.0000 0.4210 0.7500 1
Fe Fe1 4 0.0000 0.0192 0.7500 1
P P2 8 0.1370 0.1704 0.4960 1
P P3 8 0.1465 0.4529 0.0004 1
O O4 8 0.0594 0.1619 0.6159 1
O O5 8 0.0779 0.4400 0.1236 1
O O6 8 0.0992 0.0898 0.3606 1
O O7 8 0.1301 0.3605 0.8679 1
O O8 8 0.1663 0.3506 0.4599 1
O O9 8 0.2347 0.0820 0.5561 1
] | 1.422 | 0.086 | 0.3827 | 0.0827 |
MP | CeMg30BO32 | data_[Ce1Mg30B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6240]
_cell_length_b [8.6240]
_cell_length_c [8.6223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CeMg30BO32]
_chemical_formula_sum '[Ce1 Mg30 B1 O32]'
_cell_volume [641.2777]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2592 0.2575 1
Mg Mg2 8 0.2541 0.5000 0.2490 1
Mg Mg3 4 0.2522 0.2522 0.5000 1
Mg Mg4 4 0.2618 0.2618 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
B B9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2499 0.2499 0.2494 1
O O11 4 0.0000 0.2515 0.5000 1
O O12 4 0.0000 0.2645 0.0000 1
O O13 4 0.0000 0.5000 0.2549 1
O O14 4 0.2369 0.5000 0.0000 1
O O15 4 0.2483 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2662 1
O O17 2 0.5000 0.5000 0.2653 1
] | 0.003 | 0.151 | 0.004 | 0.1268 |
MP | Li2Mn(BO3)2 | data_[Li8Mn4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.0026]
_cell_length_b [14.6074]
_cell_length_c [9.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn(BO3)2]
_chemical_formula_sum '[Li8 Mn4 B8 O24]'
_cell_volume [401.2403]
_cell_formula_units_Z [4]
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 4 0.2767 0.5401 0.3879 1
Li Li1 4 0.3017 0.7476 0.8931 1
Mn Mn2 4 0.1782 0.1325 0.3771 1
B B3 4 0.1449 0.1574 0.8952 1
B B4 4 0.1559 0.5762 0.8390 1
O O5 4 0.0163 0.6524 0.7546 1
O O6 4 0.1585 0.0096 0.2878 1
O O7 4 0.1843 0.2451 0.9584 1
O O8 4 0.2551 0.0848 0.9755 1
O O9 4 0.2901 0.6004 0.9838 1
O O10 4 0.3333 0.6586 0.2434 1
] | 0.69 | 0.084 | 0.252 | 0.0813 |
MP | CoPH21N5O7 | data_[Co4P4H84N20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6593]
_cell_length_b [14.6451]
_cell_length_c [10.0423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoPH21N5O7]
_chemical_formula_sum '[Co4 P4 H84 N20 O28]'
_cell_volume [1081.3373]
_cell_formula_units_Z [4]
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 4 0.3064 0.6580 0.7252 1
P P1 4 0.3617 0.6263 0.2277 1
H H2 4 0.0007 0.0915 0.3983 1
H H3 4 0.0115 0.6833 0.4597 1
H H4 4 0.0167 0.5819 0.5310 1
H H5 4 0.0178 0.6631 0.7288 1
H H6 4 0.1111 0.7316 0.2531 1
H H7 4 0.1355 0.6023 0.4455 1
H H8 4 0.1721 0.5065 0.7336 1
H H9 4 0.1769 0.2010 0.6039 1
H H10 4 0.1818 0.0368 0.5279 1
H H11 4 0.1823 0.0080 0.8381 1
H H12 4 0.1868 0.6982 0.9040 1
H H13 4 0.2674 0.0824 0.9751 1
H H14 4 0.2964 0.2072 0.1606 1
H H15 4 0.3196 0.5417 0.9137 1
H H16 4 0.3714 0.1451 0.5279 1
H H17 4 0.3952 0.0077 0.3080 1
H H18 4 0.4142 0.6098 0.5420 1
H H19 4 0.4214 0.1627 0.8014 1
H H20 4 0.4515 0.2486 0.0573 1
H H21 4 0.4680 0.0543 0.7876 1
H H22 4 0.4774 0.6724 0.0191 1
N N23 4 0.0961 0.6285 0.5177 1
N N24 4 0.1362 0.7008 0.7851 1
N N25 4 0.2973 0.5357 0.8018 1
N N26 4 0.4747 0.6160 0.6615 1
N N27 4 0.4863 0.1832 0.5617 1
O O28 4 0.1292 0.0981 0.4866 1
O O29 4 0.1496 0.0573 0.8867 1
O O30 4 0.2148 0.2470 0.1778 1
O O31 4 0.2256 0.6013 0.2791 1
O O32 4 0.3074 0.7208 0.1384 1
O O33 4 0.3544 0.5534 0.1121 1
O O34 4 0.4408 0.1352 0.1277 1
] | 0.691 | 0.018 | 0.2522 | 0.0243 |
MP | GaAgS2 | data_[Ga3Ag3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6152]
_cell_length_b [3.6152]
_cell_length_c [20.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [GaAgS2]
_chemical_formula_sum '[Ga3 Ag3 S6]'
_cell_volume [235.4316]
_cell_formula_units_Z [3]
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
[
Ga Ga0 3 0.0000 0.0000 0.0014 1
Ag Ag1 3 0.0000 0.0000 0.8456 1
S S2 3 0.0000 0.0000 0.2652 1
S S3 3 0.0000 0.0000 0.7289 1
] | 0.717 | 0.178 | 0.2581 | 0.1432 |
MP | Ba2SmGaTe5 | data_[Ba4Sm2Ga2Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9046]
_cell_length_b [9.3983]
_cell_length_c [10.2343]
_cell_angle_alpha [103.4453]
_cell_angle_beta [102.8299]
_cell_angle_gamma [107.3765]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2SmGaTe5]
_chemical_formula_sum '[Ba4 Sm2 Ga2 Te10]'
_cell_volume [670.0210]
_cell_formula_units_Z [2]
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 2 0.3534 0.5139 0.7108 1
Ba Ba1 2 0.3610 0.0190 0.7073 1
Sm Sm2 2 0.0012 0.2662 0.0015 1
Ga Ga3 2 0.1914 0.1262 0.3115 1
Te Te4 2 0.0136 0.3253 0.3222 1
Te Te5 2 0.0144 0.8417 0.3190 1
Te Te6 2 0.2964 0.0918 0.0711 1
Te Te7 2 0.3050 0.5925 0.0587 1
Te Te8 2 0.4844 0.7411 0.4914 1
] | 1.013 | 0.011 | 0.3172 | 0.0164 |
MP | WN2 | data_[W8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3649]
_cell_length_b [9.4344]
_cell_length_c [5.7054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [WN2]
_chemical_formula_sum '[W8 N16]'
_cell_volume [288.7777]
_cell_formula_units_Z [8]
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
[
W W0 8 0.1667 0.6266 0.4079 1
N N1 8 0.0363 0.2295 0.4174 1
N N2 8 0.2057 0.0071 0.1441 1
] | 0.154 | 0.149 | 0.0892 | 0.1255 |
MP | MgIn2O4 | data_[Mg20In40O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9816]
_cell_length_b [6.4305]
_cell_length_c [26.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgIn2O4]
_chemical_formula_sum '[Mg20 In40 O80]'
_cell_volume [1831.8856]
_cell_formula_units_Z [20]
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 2 0.0250 0.5000 0.5749 1
Mg Mg1 2 0.0251 0.5000 0.0755 1
Mg Mg2 2 0.1222 0.0000 0.8744 1
Mg Mg3 2 0.1250 0.0000 0.3749 1
Mg Mg4 2 0.2249 0.5000 0.6749 1
Mg Mg5 2 0.2250 0.5000 0.1750 1
Mg Mg6 2 0.3250 0.0000 0.4749 1
Mg Mg7 2 0.4250 0.5000 0.2749 1
Mg Mg8 2 0.4250 0.5000 0.7746 1
Mg Mg9 2 0.4981 0.5000 0.0002 1
In In10 4 0.0750 0.7500 0.4749 1
In In11 4 0.1750 0.2499 0.2749 1
In In12 4 0.2751 0.2501 0.0755 1
In In13 4 0.3767 0.2546 0.8744 1
In In14 4 0.4750 0.2501 0.6749 1
In In15 2 0.0527 0.0000 0.1487 1
In In16 2 0.0968 0.5000 0.8005 1
In In17 2 0.1536 0.5000 0.9506 1
In In18 2 0.1971 0.0000 0.6008 1
In In19 2 0.2530 0.0000 0.7493 1
In In20 2 0.2970 0.5000 0.4008 1
In In21 2 0.3261 0.0000 0.9770 1
In In22 2 0.3528 0.5000 0.5490 1
In In23 2 0.3972 0.0000 0.2010 1
In In24 2 0.4528 0.0000 0.3490 1
O O25 4 0.0215 0.2263 0.8260 1
O O26 4 0.0293 0.2262 0.3237 1
O O27 4 0.1209 0.7263 0.6265 1
O O28 4 0.1294 0.2745 0.1238 1
O O29 4 0.2208 0.2262 0.4265 1
O O30 4 0.2271 0.2292 0.9220 1
O O31 4 0.3209 0.2738 0.2265 1
O O32 4 0.3293 0.2738 0.7237 1
O O33 4 0.4230 0.2353 0.0271 1
O O34 4 0.4292 0.2262 0.5237 1
O O35 2 0.0617 0.0000 0.7248 1
O O36 2 0.0729 0.0000 0.2303 1
O O37 2 0.0770 0.5000 0.7195 1
O O38 2 0.0885 0.5000 0.2254 1
O O39 2 0.1615 0.5000 0.5248 1
O O40 2 0.1726 0.5000 0.0305 1
O O41 2 0.1771 0.0000 0.5196 1
O O42 2 0.1817 0.0000 0.0263 1
O O43 2 0.2615 0.0000 0.3248 1
O O44 2 0.2739 0.0000 0.8309 1
O O45 2 0.2770 0.5000 0.3197 1
O O46 2 0.2876 0.5000 0.8247 1
O O47 2 0.3613 0.5000 0.1250 1
O O48 2 0.3729 0.5000 0.6304 1
O O49 2 0.3773 0.0000 0.1199 1
O O50 2 0.3884 0.0000 0.6253 1
O O51 2 0.4639 0.0000 0.9229 1
O O52 2 0.4729 0.0000 0.4304 1
O O53 2 0.4762 0.5000 0.9206 1
O O54 2 0.4884 0.5000 0.4253 1
] | 1.221 | 0.024 | 0.3524 | 0.0305 |
MP | LiBeN | data_[Li4Be4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5503]
_cell_length_b [4.7659]
_cell_length_c [5.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBeN]
_chemical_formula_sum '[Li4 Be4 N4]'
_cell_volume [103.1847]
_cell_formula_units_Z [4]
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 4 0.3248 0.5432 0.0902 1
Be Be1 4 0.0797 0.1085 0.8923 1
N N2 4 0.1492 0.1948 0.1992 1
] | 2.686 | 0.0 | 0.5222 | 0.0 |
MP | Ni3OF5 | data_[Ni6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.6952]
_cell_length_b [3.0922]
_cell_length_c [14.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ni3OF5]
_chemical_formula_sum '[Ni6 O2 F10]'
_cell_volume [204.5295]
_cell_formula_units_Z [2]
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
[
Ni Ni0 2 0.0097 0.0000 0.6690 1
Ni Ni1 2 0.4869 0.5000 0.8293 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.5000 1
O O4 2 0.3013 0.0000 0.7671 1
F F5 2 0.1958 0.5000 0.5994 1
F F6 2 0.1974 0.5000 0.9353 1
F F7 2 0.1978 0.5000 0.2687 1
F F8 2 0.3013 0.0000 0.4326 1
F F9 2 0.3049 0.0000 0.1031 1
] | 0.579 | 0.073 | 0.2256 | 0.0729 |
MP | Rb4Al2S5 | data_[Rb16Al8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.6492]
_cell_length_b [11.6883]
_cell_length_c [9.7200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb4Al2S5]
_chemical_formula_sum '[Rb16 Al8 S20]'
_cell_volume [1323.4633]
_cell_formula_units_Z [4]
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 4 0.0190 0.6089 0.2353 1
Rb Rb1 4 0.0532 0.0767 0.7139 1
Rb Rb2 4 0.2438 0.8888 0.9747 1
Rb Rb3 4 0.2460 0.5739 0.8662 1
Al Al4 4 0.0404 0.2800 0.1808 1
Al Al5 4 0.2498 0.2369 0.0008 1
S S6 4 0.0084 0.2456 0.4033 1
S S7 4 0.0904 0.1253 0.0498 1
S S8 4 0.1023 0.6202 0.5723 1
S S9 4 0.2068 0.3876 0.1425 1
S S10 4 0.2372 0.7859 0.2801 1
] | 3.015 | 0.0 | 0.5494 | 0.0 |
MP | LiMnCo3O8 | data_[Li2Mn2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1121]
_cell_length_b [5.6920]
_cell_length_c [8.2546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiMnCo3O8]
_chemical_formula_sum '[Li2 Mn2 Co6 O16]'
_cell_volume [286.5119]
_cell_formula_units_Z [2]
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 0.0015 0.5000 0.4970 1
Li Li1 1 0.5043 0.0000 0.0070 1
Mn Mn2 1 0.0025 0.0000 0.0007 1
Mn Mn3 1 0.4977 0.5000 0.4987 1
Co Co4 2 0.2500 0.2491 0.2477 1
Co Co5 2 0.7498 0.2498 0.7523 1
Co Co6 1 0.0016 0.5000 0.0003 1
Co Co7 1 0.4943 0.0000 0.4979 1
O O8 2 0.2135 0.2507 0.0159 1
O O9 2 0.2771 0.2617 0.4793 1
O O10 2 0.7184 0.2525 0.5239 1
O O11 2 0.7899 0.2484 0.9827 1
O O12 1 0.0421 0.5000 0.2294 1
O O13 1 0.0423 0.0000 0.2308 1
O O14 1 0.4529 0.0000 0.2545 1
O O15 1 0.4571 0.5000 0.2666 1
O O16 1 0.5445 0.5000 0.7357 1
O O17 1 0.5495 0.0000 0.7486 1
O O18 1 0.9551 0.5000 0.7667 1
O O19 1 0.9561 0.0000 0.7660 1
] | 0.783 | 0.047 | 0.2724 | 0.0518 |
MP | NiBiO3 | data_[Ni4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3684]
_cell_length_b [7.8488]
_cell_length_c [5.6822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiBiO3]
_chemical_formula_sum '[Ni4 Bi4 O12]'
_cell_volume [239.4180]
_cell_formula_units_Z [4]
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
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
Ni Ni1 2 0.5000 0.0000 0.5000 1
Bi Bi2 2 0.0203 0.2500 0.4420 1
Bi Bi3 2 0.4691 0.2500 0.9305 1
O O4 4 0.2011 0.0722 0.7071 1
O O5 4 0.3201 0.0643 0.1824 1
O O6 2 0.1505 0.7500 0.9621 1
O O7 2 0.3829 0.7500 0.4288 1
] | 0.355 | 0.032 | 0.1628 | 0.0383 |
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