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 | Sr3Er2(GeO4)3 | data_[Sr24Er16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.2081]
_cell_length_b [13.2081]
_cell_length_c [13.2081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sr3Er2(GeO4)3]
_chemical_formula_sum '[Sr24 Er16 Ge24 O96]'
_cell_volume [2304.1826]
_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 24 0.0000 0.2500 0.1250 1
Er Er1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0385 0.0498 0.6577 1
] | 3.693 | 0.0 | 0.5982 | 0.0 |
MP | BaY3Br11 | data_[Ba2Y6Br22]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.8895]
_cell_length_b [5.6603]
_cell_length_c [20.4413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaY3Br11]
_chemical_formula_sum '[Ba2 Y6 Br22]'
_cell_volume [1259.9602]
_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 0.2500 0.0000 0.9900 1
Y Y1 4 0.0013 0.0000 0.2367 1
Y Y2 2 0.0000 0.0000 0.5000 1
Br Br3 4 0.0020 0.5000 0.2387 1
Br Br4 4 0.0352 0.0000 0.1009 1
Br Br5 4 0.0727 0.0000 0.6315 1
Br Br6 2 0.0000 0.5000 0.5000 1
Br Br7 2 0.2500 0.0000 0.2731 1
Br Br8 2 0.2500 0.0000 0.4633 1
Br Br9 2 0.2500 0.0000 0.7973 1
Br Br10 2 0.2500 0.5000 0.9374 1
] | 2.565 | 0.098 | 0.5115 | 0.0914 |
MP | PtS | data_[Pt2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.5341]
_cell_length_b [3.5341]
_cell_length_c [6.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [PtS]
_chemical_formula_sum '[Pt2 S2]'
_cell_volume [76.4700]
_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
[
Pt Pt0 2 0.0000 0.5000 0.0000 1
S S1 2 0.0000 0.0000 0.2500 1
] | 0.385 | 0.0 | 0.1721 | 0.0 |
MP | Fe2PClO4 | data_[Fe16P8Cl8O32]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7924]
_cell_length_b [9.4053]
_cell_length_c [9.4629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2PClO4]
_chemical_formula_sum '[Fe16 P8 Cl8 O32]'
_cell_volume [907.6136]
_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
[
Fe Fe0 8 0.1872 0.2607 0.1793 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.2733 0.2500 1
P P3 8 0.2324 0.0099 0.4840 1
Cl Cl4 8 0.0704 0.2649 0.5726 1
O O5 8 0.1303 0.0989 0.2950 1
O O6 8 0.1507 0.9346 0.5240 1
O O7 8 0.1671 0.3883 0.3448 1
O O8 8 0.1951 0.4063 0.0392 1
] | 0.596 | 0.0 | 0.2298 | 0.0 |
MP | CdSiO3 | data_[Cd8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.8523]
_cell_length_b [9.7451]
_cell_length_c [5.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CdSiO3]
_chemical_formula_sum '[Cd8 Si8 O24]'
_cell_volume [529.9800]
_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
[
Cd Cd0 4 0.0000 0.1026 0.7500 1
Cd Cd1 4 0.0000 0.2777 0.2500 1
Si Si2 8 0.2098 0.4167 0.9166 1
O O3 8 0.1246 0.0904 0.4089 1
O O4 8 0.1316 0.2703 0.9318 1
O O5 8 0.1582 0.4956 0.1732 1
] | 2.767 | 0.027 | 0.5292 | 0.0335 |
MP | SrLiAlF6 | data_[Sr4Li4Al4F24]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1572]
_cell_length_b [10.2671]
_cell_length_c [8.5067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrLiAlF6]
_chemical_formula_sum '[Sr4 Li4 Al4 F24]'
_cell_volume [450.3451]
_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 0.3304 0.1856 0.9746 1
Li Li1 4 0.2554 0.5686 0.8322 1
Al Al2 4 0.2256 0.5970 0.2392 1
F F3 4 0.0825 0.1540 0.3331 1
F F4 4 0.1054 0.0710 0.7238 1
F F5 4 0.1197 0.6171 0.4405 1
F F6 4 0.3591 0.6018 0.0449 1
F F7 4 0.3941 0.7425 0.7677 1
F F8 4 0.4753 0.0175 0.1761 1
] | 7.346 | 0.026 | 0.7706 | 0.0325 |
MP | Be2Te7Cl6 | data_[Be4Te14Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.5312]
_cell_length_b [10.3319]
_cell_length_c [16.8209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Be2Te7Cl6]
_chemical_formula_sum '[Be4 Te14 Cl12]'
_cell_volume [961.2784]
_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
[
Be Be0 4 0.0000 0.5000 0.4193 1
Te Te1 8 0.1717 0.3961 0.1286 1
Te Te2 4 0.0000 0.0000 0.2608 1
Te Te3 2 0.0000 0.0000 0.5000 1
Cl Cl4 8 0.1526 0.3613 0.3533 1
Cl Cl5 4 0.2329 0.5853 0.5000 1
] | 1.28 | 0.001 | 0.3617 | 0.0024 |
MP | TlV2AgO6 | data_[Tl4V8Ag4O24]
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
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0307]
_cell_length_b [10.4711]
_cell_length_c [5.9891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlV2AgO6]
_chemical_formula_sum '[Tl4 V8 Ag4 O24]'
_cell_volume [668.1673]
_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
[
Tl Tl0 4 0.0000 0.2847 0.7500 1
V V1 8 0.2145 0.4183 0.2825 1
Ag Ag2 4 0.0000 0.1039 0.2500 1
O O3 8 0.1256 0.0812 0.6440 1
O O4 8 0.1582 0.2696 0.2270 1
O O5 8 0.1592 0.4897 0.5166 1
] | 2.153 | 0.0 | 0.4716 | 0.0 |
MP | BaSe2O5 | data_[Ba4Se8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6174]
_cell_length_b [12.0555]
_cell_length_c [9.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSe2O5]
_chemical_formula_sum '[Ba4 Se8 O20]'
_cell_volume [554.2597]
_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 0.2417 0.6684 0.9610 1
Se Se1 4 0.1809 0.1039 0.2430 1
Se Se2 4 0.2711 0.0832 0.8541 1
O O3 4 0.1171 0.5365 0.6583 1
O O4 4 0.1613 0.6555 0.2590 1
O O5 4 0.2363 0.1909 0.9612 1
O O6 4 0.2387 0.0587 0.4041 1
O O7 4 0.2880 0.1423 0.7002 1
] | 3.389 | 0.0 | 0.5774 | 0.0 |
MP | Ba2Nd2Co4O11 | data_[Ba4Nd4Co8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6331]
_cell_length_b [5.6331]
_cell_length_c [15.3646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2Nd2Co4O11]
_chemical_formula_sum '[Ba4 Nd4 Co8 O22]'
_cell_volume [487.5475]
_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 0.0000 0.5000 0.2500 1
Nd Nd1 4 0.0000 0.5000 0.0000 1
Co Co2 4 0.0000 0.0000 0.1211 1
Co Co3 4 0.0000 0.0000 0.3777 1
O O4 16 0.2360 0.2360 0.3960 1
O O5 4 0.0000 0.0000 0.2386 1
O O6 2 0.0000 0.0000 0.0000 1
] | 0.363 | 0.035 | 0.1653 | 0.0411 |
MP | LiV(CO3)2 | data_[Li8V8C16O48]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.3463]
_cell_length_b [10.3463]
_cell_length_c [9.5012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiV(CO3)2]
_chemical_formula_sum '[Li8 V8 C16 O48]'
_cell_volume [1017.0615]
_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
[
Li Li0 8 0.0651 0.7500 0.6250 1
V V1 8 0.2293 0.2500 0.6250 1
C C2 16 0.0487 0.2153 0.3543 1
O O3 16 0.0634 0.7271 0.9475 1
O O4 16 0.0698 0.2135 0.4900 1
O O5 16 0.1477 0.3056 0.9779 1
] | 1.91 | 0.031 | 0.445 | 0.0374 |
MP | LiFe3(OF3)2 | data_[Li2Fe6O4F12]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6052]
_cell_length_b [4.7018]
_cell_length_c [10.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe3(OF3)2]
_chemical_formula_sum '[Li2 Fe6 O4 F12]'
_cell_volume [272.3700]
_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 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2703 0.5084 0.2532 1
Fe Fe2 2 0.5000 0.0000 0.5000 1
O O3 4 0.4828 0.6944 0.8312 1
F F4 4 0.0184 0.2068 0.1833 1
F F5 4 0.2274 0.6981 0.0756 1
F F6 4 0.2714 0.1987 0.9220 1
] | 2.015 | 0.012 | 0.4568 | 0.0176 |
MP | LiSn(PO3)3 | data_[Li4Sn4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3517]
_cell_length_b [7.9424]
_cell_length_c [12.9619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiSn(PO3)3]
_chemical_formula_sum '[Li4 Sn4 P12 O36]'
_cell_volume [962.7439]
_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 0.0122 0.2500 0.0588 1
Sn Sn1 4 0.0275 0.7500 0.2172 1
P P2 8 0.2386 0.5627 0.8480 1
P P3 4 0.2046 0.2500 0.5284 1
O O4 8 0.1162 0.0516 0.8781 1
O O5 8 0.1657 0.0240 0.2592 1
O O6 8 0.1667 0.0936 0.4522 1
O O7 4 0.1092 0.2500 0.6192 1
O O8 4 0.1337 0.7500 0.0461 1
O O9 4 0.1624 0.7500 0.8332 1
] | 4.07 | 0.088 | 0.622 | 0.0842 |
MP | CrPb2F7 | data_[Cr4Pb8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5251]
_cell_length_b [11.3233]
_cell_length_c [9.6591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrPb2F7]
_chemical_formula_sum '[Cr4 Pb8 F28]'
_cell_volume [604.1765]
_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
[
Cr Cr0 4 0.2994 0.6329 0.7071 1
Pb Pb1 4 0.2222 0.1864 0.0550 1
Pb Pb2 4 0.2398 0.5615 0.1358 1
F F3 4 0.0400 0.7430 0.7585 1
F F4 4 0.0800 0.0025 0.1956 1
F F5 4 0.1210 0.1143 0.5050 1
F F6 4 0.2104 0.6752 0.5182 1
F F7 4 0.4013 0.5940 0.8955 1
F F8 4 0.4454 0.0315 0.8559 1
F F9 4 0.4677 0.2359 0.2859 1
] | 3.614 | 0.0 | 0.593 | 0.0 |
MP | K4Ba2SnBi4 | data_[K16Ba8Sn4Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.9482]
_cell_length_b [11.6869]
_cell_length_c [8.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K4Ba2SnBi4]
_chemical_formula_sum '[K16 Ba8 Sn4 Bi16]'
_cell_volume [1967.5918]
_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 0.0737 0.2172 0.3288 1
K K1 4 0.2401 0.2804 0.6272 1
K K2 4 0.4242 0.2837 0.8196 1
K K3 2 0.1479 0.0000 0.8129 1
K K4 2 0.3537 0.5000 0.3373 1
Ba Ba5 4 0.2593 0.2246 0.1285 1
Ba Ba6 2 0.0216 0.5000 0.6291 1
Ba Ba7 2 0.4830 0.0000 0.1290 1
Sn Sn8 2 0.1662 0.5000 0.9997 1
Sn Sn9 2 0.3324 0.0000 0.5016 1
Bi Bi10 4 0.0940 0.2881 0.8968 1
Bi Bi11 4 0.4059 0.2075 0.3919 1
Bi Bi12 2 0.1636 0.5000 0.3506 1
Bi Bi13 2 0.1933 0.0000 0.3810 1
Bi Bi14 2 0.3077 0.5000 0.9109 1
Bi Bi15 2 0.3367 0.0000 0.8595 1
] | 0.099 | 0.0 | 0.0639 | 0.0 |
MP | K2Zn3S4 | data_[K8Zn12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.7814]
_cell_length_b [11.0151]
_cell_length_c [13.4123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2Zn3S4]
_chemical_formula_sum '[K8 Zn12 S16]'
_cell_volume [854.1278]
_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 8 0.2347 0.1216 0.5000 1
Zn Zn1 8 0.0000 0.2233 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
S S3 16 0.2217 0.3673 0.3520 1
] | 2.568 | 0.0 | 0.5118 | 0.0 |
MP | Li5Mn3(NiO5)2 | data_[Li5Mn3Ni2O10]
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 [P-1]
_cell_length_a [5.0488]
_cell_length_b [5.1504]
_cell_length_c [7.8726]
_cell_angle_alpha [107.3708]
_cell_angle_beta [102.9008]
_cell_angle_gamma [99.4265]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3(NiO5)2]
_chemical_formula_sum '[Li5 Mn3 Ni2 O10]'
_cell_volume [184.5101]
_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 2 0.1975 0.9346 0.4250 1
Li Li1 2 0.3920 0.2804 0.7647 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.3091 0.1018 0.1055 1
Mn Mn4 1 0.0000 0.5000 0.0000 1
Ni Ni5 2 0.0985 0.6877 0.6824 1
O O6 2 0.0383 0.1107 0.8715 1
O O7 2 0.1433 0.3060 0.5527 1
O O8 2 0.2359 0.4595 0.2179 1
O O9 2 0.3628 0.7390 0.9559 1
O O10 2 0.4751 0.9066 0.6739 1
] | 0.468 | 0.075 | 0.1963 | 0.0745 |
MP | ZnH12(IN2)2 | data_[Zn4H48I8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4312]
_cell_length_b [7.8032]
_cell_length_c [12.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH12(IN2)2]
_chemical_formula_sum '[Zn4 H48 I8 N16]'
_cell_volume [1187.3062]
_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
[
Zn Zn0 4 0.2180 0.7500 0.6005 1
H H1 8 0.0239 0.6433 0.6408 1
H H2 8 0.1358 0.0388 0.1791 1
H H3 8 0.1968 0.5049 0.8123 1
H H4 8 0.1983 0.1439 0.9118 1
H H5 8 0.2203 0.7020 0.0929 1
H H6 4 0.0168 0.7500 0.5218 1
H H7 4 0.1886 0.7500 0.4005 1
I I8 4 0.0035 0.7500 0.3111 1
I I9 4 0.2111 0.7500 0.8162 1
N N10 8 0.0115 0.1788 0.0299 1
N N11 4 0.0506 0.7500 0.5995 1
N N12 4 0.2387 0.2500 0.9433 1
] | 0.549 | 0.587 | 0.2179 | 0.3282 |
MP | LiCu(PO3)2 | data_[Li8Cu8P16O48]
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 [P2_1/c]
_cell_length_a [10.4690]
_cell_length_b [8.5821]
_cell_length_c [11.9541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCu(PO3)2]
_chemical_formula_sum '[Li8 Cu8 P16 O48]'
_cell_volume [993.3145]
_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
[
Li Li0 4 0.2253 0.0522 0.7093 1
Li Li1 4 0.2555 0.6042 0.5133 1
Cu Cu2 4 0.2466 0.5379 0.9744 1
Cu Cu3 4 0.2618 0.7287 0.7601 1
P P4 4 0.0054 0.0140 0.8145 1
P P5 4 0.0296 0.2305 0.0239 1
P P6 4 0.4676 0.2336 0.9859 1
P P7 4 0.4988 0.5018 0.6858 1
O O8 4 0.0752 0.1227 0.1453 1
O O9 4 0.0769 0.1169 0.9376 1
O O10 4 0.1023 0.6034 0.7850 1
O O11 4 0.1251 0.7487 0.0305 1
O O12 4 0.1252 0.1330 0.5554 1
O O13 4 0.1301 0.5500 0.2967 1
O O14 4 0.3757 0.7403 0.4656 1
O O15 4 0.3764 0.5766 0.6992 1
O O16 4 0.3789 0.1275 0.4644 1
O O17 4 0.3853 0.5769 0.2138 1
O O18 4 0.4153 0.1306 0.8607 1
O O19 4 0.4239 0.1121 0.0709 1
] | 1.009 | 0.107 | 0.3165 | 0.0978 |
MP | Ga2(CN2)3 | data_[Ga12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.6870]
_cell_length_b [5.6870]
_cell_length_c [28.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ga2(CN2)3]
_chemical_formula_sum '[Ga12 C18 N36]'
_cell_volume [784.4741]
_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
[
Ga Ga0 12 0.0000 0.0000 0.1637 1
C C1 18 0.0000 0.3089 0.2500 1
N N2 36 0.0017 0.3930 0.9593 1
] | 1.89 | 0.062 | 0.4427 | 0.0643 |
MP | Y4Fe13Si2(SbO14)2 | data_[Y8Fe26Si4Sb4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7027]
_cell_length_b [24.0038]
_cell_length_c [9.5461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y4Fe13Si2(SbO14)2]
_chemical_formula_sum '[Y8 Fe26 Si4 Sb4 O56]'
_cell_volume [1286.1015]
_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 0.2205 0.7059 0.6542 1
Y Y1 4 0.2782 0.2057 0.3436 1
Fe Fe2 4 0.0018 0.4254 0.0013 1
Fe Fe3 4 0.2119 0.1313 0.6458 1
Fe Fe4 4 0.2270 0.5628 0.6836 1
Fe Fe5 4 0.2731 0.0629 0.3171 1
Fe Fe6 4 0.2905 0.3687 0.3532 1
Fe Fe7 4 0.4996 0.2123 0.9990 1
Fe Fe8 2 0.4998 0.5000 0.9997 1
Si Si9 2 0.2437 0.0000 0.7198 1
Si Si10 2 0.2569 0.5000 0.2819 1
Sb Sb11 4 0.4985 0.3568 0.0001 1
O O12 4 0.1296 0.4449 0.3386 1
O O13 4 0.1587 0.1285 0.4094 1
O O14 4 0.1629 0.2901 0.3896 1
O O15 4 0.1868 0.2099 0.1068 1
O O16 4 0.2011 0.0804 0.1038 1
O O17 4 0.2415 0.3541 0.1210 1
O O18 4 0.2608 0.1469 0.8808 1
O O19 4 0.3033 0.2937 0.8881 1
O O20 4 0.3035 0.4213 0.8980 1
O O21 4 0.3366 0.2098 0.6090 1
O O22 4 0.3424 0.3719 0.5908 1
O O23 4 0.3691 0.0554 0.6627 1
O O24 2 0.0453 0.0000 0.3390 1
O O25 2 0.2067 0.5000 0.1058 1
O O26 2 0.2953 0.0000 0.8959 1
O O27 2 0.4552 0.5000 0.6630 1
] | 1.472 | 0.089 | 0.3898 | 0.0849 |
MP | Li4Ti2Mn5O12 | data_[Li8Ti4Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2942]
_cell_length_b [9.0731]
_cell_length_c [10.0651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Ti2Mn5O12]
_chemical_formula_sum '[Li8 Ti4 Mn10 O24]'
_cell_volume [477.5187]
_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 0.0072 0.4074 0.2583 1
Li Li1 2 0.2474 0.5855 0.5018 1
Li Li2 2 0.4922 0.4110 0.7409 1
Li Li3 2 0.4983 0.5897 0.2594 1
Ti Ti4 2 0.2413 0.2573 0.4952 1
Ti Ti5 2 0.2417 0.7533 0.9934 1
Mn Mn6 2 0.0101 0.7470 0.2567 1
Mn Mn7 2 0.2459 0.0800 0.0016 1
Mn Mn8 2 0.2493 0.9264 0.4947 1
Mn Mn9 2 0.2501 0.4218 0.9948 1
Mn Mn10 2 0.4823 0.7375 0.7396 1
O O11 2 0.1029 0.2604 0.1070 1
O O12 2 0.1127 0.7695 0.6047 1
O O13 2 0.1426 0.5902 0.1170 1
O O14 2 0.1427 0.3952 0.6189 1
O O15 2 0.1432 0.0882 0.6135 1
O O16 2 0.1456 0.8974 0.1168 1
O O17 2 0.3639 0.3980 0.3753 1
O O18 2 0.3645 0.9001 0.8783 1
O O19 2 0.3743 0.5904 0.8858 1
O O20 2 0.3792 0.0880 0.3922 1
O O21 2 0.3851 0.7624 0.3867 1
O O22 2 0.3880 0.2526 0.8864 1
] | 0.412 | 0.076 | 0.1802 | 0.0752 |
MP | K4CO4 | data_[K12C3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.5709]
_cell_length_b [7.5709]
_cell_length_c [9.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K4CO4]
_chemical_formula_sum '[K12 C3 O12]'
_cell_volume [473.2648]
_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
[
K K0 9 0.0407 0.5049 0.0817 1
K K1 3 0.0000 0.0000 0.1263 1
C C2 3 0.0000 0.0000 0.8489 1
O O3 9 0.0989 0.8901 0.8994 1
O O4 3 0.0000 0.0000 0.6967 1
] | 2.336 | 0.284 | 0.49 | 0.2009 |
MP | La3BeGaS7 | data_[La6Be2Ga2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2571]
_cell_length_b [10.2571]
_cell_length_c [5.8792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3BeGaS7]
_chemical_formula_sum '[La6 Be2 Ga2 S14]'
_cell_volume [535.6788]
_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 6 0.1297 0.7608 0.2341 1
Be Be1 2 0.0000 0.0000 0.0011 1
Ga Ga2 2 0.3333 0.6667 0.6523 1
S S3 6 0.0752 0.8596 0.7473 1
S S4 6 0.0998 0.5131 0.5009 1
S S5 2 0.3333 0.6667 0.0308 1
] | 2.085 | 0.079 | 0.4644 | 0.0775 |
MP | KNaPrNbO5 | data_[K2Na2Pr2Nb2O10]
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
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8168]
_cell_length_b [5.8168]
_cell_length_c [8.3918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaPrNbO5]
_chemical_formula_sum '[K2 Na2 Pr2 Nb2 O10]'
_cell_volume [283.9411]
_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 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.2411 1
Pr Pr2 2 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.0000 0.5000 0.7437 1
O O4 8 0.2301 0.2699 0.6717 1
O O5 2 0.0000 0.5000 0.9664 1
] | 3.405 | 0.0 | 0.5785 | 0.0 |
MP | K3GeSe3 | data_[K12Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1925]
_cell_length_b [13.1026]
_cell_length_c [8.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3GeSe3]
_chemical_formula_sum '[K12 Ge4 Se12]'
_cell_volume [923.5550]
_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 0.3370 0.5000 1
K K1 4 0.2108 0.0000 0.6827 1
K K2 4 0.2500 0.2500 0.0000 1
Ge Ge3 4 0.1164 0.0000 0.1517 1
Se Se4 8 0.0991 0.1495 0.3024 1
Se Se5 4 0.1305 0.5000 0.8668 1
] | 1.828 | 0.0 | 0.4355 | 0.0 |
MP | Zr6Zn23Ge | data_[Zr24Zn92Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4625]
_cell_length_b [12.4625]
_cell_length_c [12.4625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Zr6Zn23Ge]
_chemical_formula_sum '[Zr24 Zn92 Ge4]'
_cell_volume [1935.5837]
_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
[
Zr Zr0 24 0.0000 0.0000 0.2869 1
Zn Zn1 32 0.1231 0.1231 0.1231 1
Zn Zn2 32 0.1641 0.1641 0.3359 1
Zn Zn3 24 0.0000 0.2500 0.2500 1
Zn Zn4 4 0.0000 0.0000 0.0000 1
Ge Ge5 4 0.0000 0.0000 0.5000 1
] | 0.257 | 0.0 | 0.1297 | 0.0 |
MP | LiMoPO5 | data_[Li4Mo4P4O20]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4807]
_cell_length_b [6.6544]
_cell_length_c [7.5387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMoPO5]
_chemical_formula_sum '[Li4 Mo4 P4 O20]'
_cell_volume [375.2754]
_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 0.0000 0.0000 1
Mo Mo1 4 0.1432 0.2500 0.2708 1
P P2 4 0.1273 0.7500 0.3664 1
O O3 8 0.1318 0.5645 0.2418 1
O O4 4 0.0469 0.2500 0.5251 1
O O5 4 0.1017 0.7500 0.8255 1
O O6 4 0.2031 0.2500 0.9874 1
] | 0.154 | 0.039 | 0.0892 | 0.0447 |
MP | LiCo2OF3 | data_[Li4Co8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [6.1694]
_cell_length_b [6.1285]
_cell_length_c [8.4963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiCo2OF3]
_chemical_formula_sum '[Li4 Co8 O4 F12]'
_cell_volume [321.2235]
_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 0.2342 0.0033 0.7490 1
Li Li1 1 0.0000 0.7682 0.0000 1
Li Li2 1 0.5000 0.7655 0.0000 1
Co Co3 2 0.2205 0.2479 0.1320 1
Co Co4 2 0.2365 0.4922 0.7550 1
Co Co5 2 0.2604 0.7709 0.3741 1
Co Co6 1 0.0000 0.2087 0.5000 1
Co Co7 1 0.5000 0.2141 0.5000 1
O O8 2 0.0217 0.2642 0.7350 1
O O9 2 0.2579 0.0115 0.5092 1
F F10 2 0.0091 0.7515 0.7626 1
F F11 2 0.2485 0.9851 0.9963 1
F F12 2 0.2485 0.5189 0.9987 1
F F13 2 0.2741 0.4907 0.5046 1
F F14 2 0.4756 0.7350 0.7640 1
F F15 2 0.4880 0.2503 0.7549 1
] | 1.772 | 0.096 | 0.4288 | 0.09 |
MP | CsRe6Se8I3 | data_[Cs4Re24Se32I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6750]
_cell_length_b [20.0416]
_cell_length_c [16.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe6Se8I3]
_chemical_formula_sum '[Cs4 Re24 Se32 I12]'
_cell_volume [2136.1113]
_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 0.0338 0.5193 0.7521 1
Re Re1 4 0.1759 0.2380 0.9583 1
Re Re2 4 0.2456 0.7420 0.9608 1
Re Re3 4 0.4265 0.1681 0.5440 1
Re Re4 4 0.4622 0.2049 0.0992 1
Re Re5 4 0.4683 0.2086 0.3983 1
Re Re6 4 0.4961 0.6642 0.5466 1
Se Se7 4 0.1518 0.1419 0.4065 1
Se Se8 4 0.1598 0.2215 0.6078 1
Se Se9 4 0.2184 0.1183 0.0105 1
Se Se10 4 0.2221 0.6379 0.4091 1
Se Se11 4 0.2274 0.1994 0.8201 1
Se Se12 4 0.2297 0.7175 0.6103 1
Se Se13 4 0.2874 0.6223 0.0128 1
Se Se14 4 0.2970 0.7030 0.8228 1
I I15 4 0.3708 0.0443 0.6111 1
I I16 4 0.4397 0.5407 0.6151 1
I I17 4 0.4698 0.1349 0.2503 1
] | 1.232 | 0.0 | 0.3542 | 0.0 |
MP | Ba2DyGaSe5 | data_[Ba4Dy2Ga2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4044]
_cell_length_b [8.7862]
_cell_length_c [9.5431]
_cell_angle_alpha [103.5204]
_cell_angle_beta [103.1016]
_cell_angle_gamma [107.3907]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2DyGaSe5]
_chemical_formula_sum '[Ba4 Dy2 Ga2 Se10]'
_cell_volume [545.8254]
_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 0.3435 0.5110 0.7073 1
Ba Ba1 2 0.3664 0.0220 0.7106 1
Dy Dy2 2 0.0022 0.2700 0.0017 1
Ga Ga3 2 0.1946 0.1282 0.3124 1
Se Se4 2 0.0124 0.3174 0.3148 1
Se Se5 2 0.0165 0.8463 0.3123 1
Se Se6 2 0.2871 0.0912 0.0725 1
Se Se7 2 0.2935 0.5886 0.0549 1
Se Se8 2 0.4884 0.7415 0.4925 1
] | 1.667 | 0.002 | 0.4157 | 0.0042 |
MP | Mn5Ni(BO5)2 | data_[Mn10Ni2B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.0871]
_cell_length_b [9.5110]
_cell_length_c [12.9343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Mn5Ni(BO5)2]
_chemical_formula_sum '[Mn10 Ni2 B4 O20]'
_cell_volume [379.7664]
_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 0.2472 0.7755 1
Mn Mn1 2 0.0000 0.2505 0.4993 1
Mn Mn2 2 0.5000 0.0041 0.6169 1
Mn Mn3 2 0.5000 0.2526 0.0013 1
Mn Mn4 2 0.5000 0.4896 0.3812 1
Ni Ni5 2 0.0000 0.2502 0.2222 1
B B6 2 0.5000 0.0282 0.3609 1
B B7 2 0.5000 0.4786 0.6398 1
O O8 2 0.0000 0.1327 0.6416 1
O O9 2 0.0000 0.1346 0.0830 1
O O10 2 0.0000 0.3625 0.3549 1
O O11 2 0.0000 0.3713 0.9191 1
O O12 2 0.5000 0.0973 0.4548 1
O O13 2 0.5000 0.1051 0.2683 1
O O14 2 0.5000 0.1194 0.8586 1
O O15 2 0.5000 0.3737 0.1449 1
O O16 2 0.5000 0.4018 0.7316 1
O O17 2 0.5000 0.4083 0.5461 1
] | 0.101 | 0.012 | 0.0649 | 0.0176 |
MP | LaScO3 | data_[La4Sc4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8369]
_cell_length_b [8.1552]
_cell_length_c [5.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaScO3]
_chemical_formula_sum '[La4 Sc4 O12]'
_cell_volume [271.5925]
_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
[
La La0 4 0.0450 0.7500 0.9881 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2034 0.0545 0.2036 1
O O3 4 0.0349 0.2500 0.6023 1
] | 3.897 | 0.0 | 0.6114 | 0.0 |
MP | Li(CN)2 | data_[Li4C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5718]
_cell_length_b [10.0292]
_cell_length_c [3.4765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(CN)2]
_chemical_formula_sum '[Li4 C8 N8]'
_cell_volume [260.2324]
_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 0.3602 0.5000 1
C C1 4 0.0000 0.1173 0.0000 1
C C2 4 0.1436 0.0000 0.1896 1
N N3 4 0.0000 0.2373 0.0000 1
N N4 4 0.2035 0.5000 0.6451 1
] | 1.91 | 0.412 | 0.445 | 0.2599 |
MP | KYBeF6 | data_[K2Y2Be2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4637]
_cell_length_b [5.8656]
_cell_length_c [7.1335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KYBeF6]
_chemical_formula_sum '[K2 Y2 Be2 F12]'
_cell_volume [249.1402]
_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 0.0710 0.2500 0.2035 1
Y Y1 2 0.3882 0.2500 0.8192 1
Be Be2 2 0.2323 0.7500 0.4641 1
F F3 4 0.2320 0.5352 0.5946 1
F F4 4 0.3203 0.5011 0.0344 1
F F5 2 0.0136 0.7500 0.2638 1
F F6 2 0.4410 0.7500 0.4086 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | K2Fe(PS3)2 | data_[K4Fe2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0508]
_cell_length_b [12.4948]
_cell_length_c [8.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Fe(PS3)2]
_chemical_formula_sum '[K4 Fe2 P4 S12]'
_cell_volume [568.3427]
_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 0.3389 0.1897 0.0424 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
P P2 4 0.3469 0.5264 0.8655 1
S S3 4 0.0846 0.0937 0.2737 1
S S4 4 0.1821 0.6561 0.9081 1
S S5 4 0.4432 0.0503 0.7558 1
] | 0.689 | 0.07 | 0.2518 | 0.0706 |
MP | Na3AlTe3 | data_[Na12Al4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1286]
_cell_length_b [7.8354]
_cell_length_c [16.3200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3AlTe3]
_chemical_formula_sum '[Na12 Al4 Te12]'
_cell_volume [904.0129]
_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 0.0537 0.0201 0.2786 1
Na Na1 4 0.2766 0.0025 0.1040 1
Na Na2 4 0.3174 0.5009 0.1017 1
Al Al3 4 0.3354 0.6405 0.4181 1
Te Te4 4 0.0450 0.7407 0.9263 1
Te Te5 4 0.3425 0.2028 0.9252 1
Te Te6 4 0.3444 0.7439 0.2688 1
] | 1.914 | 0.0 | 0.4455 | 0.0 |
MP | ThV2PbO8 | data_[Th2V4Pb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8876]
_cell_length_b [7.0978]
_cell_length_c [7.3864]
_cell_angle_alpha [88.7607]
_cell_angle_beta [87.4981]
_cell_angle_gamma [75.7937]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ThV2PbO8]
_chemical_formula_sum '[Th2 V4 Pb2 O16]'
_cell_volume [349.7038]
_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
[
Th Th0 2 0.0853 0.7261 0.1441 1
V V1 2 0.1147 0.2035 0.3401 1
V V2 2 0.3919 0.3015 0.8391 1
Pb Pb3 2 0.3977 0.7874 0.6452 1
O O4 2 0.0150 0.1095 0.1521 1
O O5 2 0.0535 0.7671 0.4709 1
O O6 2 0.1777 0.4820 0.9090 1
O O7 2 0.1953 0.4095 0.2795 1
O O8 2 0.2609 0.1257 0.7969 1
O O9 2 0.3312 0.0342 0.3893 1
O O10 2 0.4022 0.7573 0.0182 1
O O11 2 0.4931 0.3800 0.6480 1
] | 2.862 | 0.03 | 0.5371 | 0.0364 |
MP | CsBHC3OF9 | data_[Cs6B6H6C18O6F54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [11.5457]
_cell_length_b [11.5457]
_cell_length_c [12.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [CsBHC3OF9]
_chemical_formula_sum '[Cs6 B6 H6 C18 O6 F54]'
_cell_volume [1444.6881]
_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
[
Cs Cs0 4 0.3333 0.6667 0.0645 1
Cs Cs1 2 0.0000 0.0000 0.0000 1
B B2 6 0.0332 0.6668 0.2500 1
H H3 6 0.0677 0.5097 0.2500 1
C C4 12 0.0608 0.3762 0.6416 1
C C5 6 0.1347 0.8295 0.2500 1
O O6 6 0.1191 0.6067 0.2500 1
F F7 12 0.0141 0.6550 0.0485 1
F F8 12 0.1261 0.3453 0.1622 1
F F9 12 0.1401 0.3187 0.6295 1
F F10 12 0.1481 0.5130 0.6350 1
F F11 6 0.0722 0.9051 0.2500 1
] | 5.783 | 0.375 | 0.7098 | 0.2438 |
MP | MnP2(HO4)2 | data_[Mn4P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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/c]
_cell_length_a [7.6874]
_cell_length_b [15.2989]
_cell_length_c [5.1541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP2(HO4)2]
_chemical_formula_sum '[Mn4 P8 H8 O32]'
_cell_volume [599.2821]
_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 0.2066 0.0014 0.6776 1
P P1 4 0.1384 0.1244 0.1605 1
P P2 4 0.3871 0.6044 0.7443 1
H H3 4 0.0059 0.7402 0.5108 1
H H4 4 0.4098 0.7427 0.8531 1
O O5 4 0.0097 0.2071 0.1571 1
O O6 4 0.0698 0.0624 0.3617 1
O O7 4 0.1026 0.0876 0.8791 1
O O8 4 0.2668 0.5904 0.9545 1
O O9 4 0.3209 0.5625 0.4828 1
O O10 4 0.3312 0.1488 0.2409 1
O O11 4 0.3846 0.7071 0.6913 1
O O12 4 0.4220 0.0763 0.6516 1
] | 0.336 | 0.074 | 0.1567 | 0.0737 |
MP | CaV3O7 | data_[Ca4V12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9066]
_cell_length_b [10.4478]
_cell_length_c [5.3796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaV3O7]
_chemical_formula_sum '[Ca4 V12 O28]'
_cell_volume [612.9985]
_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 0.0789 0.2500 0.3193 1
V V1 8 0.1882 0.5243 0.8016 1
V V2 4 0.2162 0.7500 0.3097 1
O O3 8 0.0451 0.5772 0.7830 1
O O4 8 0.2170 0.1187 0.0426 1
O O5 8 0.2217 0.1192 0.5673 1
O O6 4 0.0640 0.7500 0.3242 1
] | 2.623 | 0.014 | 0.5167 | 0.0199 |
MP | Na2Al3As9O28 | data_[Na2Al3As9O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6317]
_cell_length_b [9.0520]
_cell_length_c [9.6050]
_cell_angle_alpha [116.2777]
_cell_angle_beta [104.1756]
_cell_angle_gamma [100.8428]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Al3As9O28]
_chemical_formula_sum '[Na2 Al3 As9 O28]'
_cell_volume [542.2485]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.4889 0.7615 0.7821 1
Al Al1 2 0.0038 0.2473 0.2473 1
Al Al2 1 0.5000 0.5000 0.0000 1
As As3 2 0.1242 0.6745 0.4303 1
As As4 2 0.1305 0.1736 0.9277 1
As As5 2 0.2627 0.7777 0.0900 1
As As6 2 0.2686 0.2873 0.5915 1
As As7 1 0.5000 0.0000 0.5000 1
O O8 2 0.0406 0.7266 0.1142 1
O O9 2 0.0410 0.2208 0.6087 1
O O10 2 0.0463 0.9664 0.7648 1
O O11 2 0.0491 0.4696 0.2666 1
O O12 2 0.1620 0.1947 0.1185 1
O O13 2 0.1635 0.6971 0.6215 1
O O14 2 0.2357 0.3401 0.4409 1
O O15 2 0.2424 0.8435 0.9470 1
O O16 2 0.3067 0.0879 0.5425 1
O O17 2 0.3100 0.5938 0.0468 1
O O18 2 0.3410 0.2750 0.9289 1
O O19 2 0.3411 0.7754 0.4242 1
O O20 2 0.4187 0.4674 0.7746 1
O O21 2 0.4192 0.9696 0.2817 1
] | 1.909 | 0.013 | 0.4449 | 0.0188 |
MP | K4Re6Se8O11 | data_[K4Re6Se8O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3314]
_cell_length_b [8.8901]
_cell_length_c [9.6115]
_cell_angle_alpha [90.1665]
_cell_angle_beta [106.2608]
_cell_angle_gamma [110.3390]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Re6Se8O11]
_chemical_formula_sum '[K4 Re6 Se8 O11]'
_cell_volume [636.8220]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2534 0.6238 0.6570 1
K K1 1 0.4363 0.1701 0.6261 1
K K2 1 0.5422 0.8254 0.3788 1
K K3 1 0.7280 0.3411 0.3537 1
Re Re4 1 0.0861 0.9543 0.8559 1
Re Re5 1 0.1763 0.2738 0.0258 1
Re Re6 1 0.2075 0.0152 0.1663 1
Re Re7 1 0.7901 0.0101 0.8556 1
Re Re8 1 0.8620 0.7851 0.0058 1
Re Re9 1 0.9124 0.0697 0.1780 1
Se Se10 1 0.0214 0.1922 0.7472 1
Se Se11 1 0.1533 0.7497 0.0259 1
Se Se12 1 0.1968 0.3151 0.2924 1
Se Se13 1 0.3983 0.1307 0.0002 1
Se Se14 1 0.5950 0.8809 0.0185 1
Se Se15 1 0.6783 0.5575 0.6118 1
Se Se16 1 0.8630 0.2722 0.0023 1
Se Se17 1 0.9860 0.8211 0.2763 1
O O18 1 0.0828 0.4735 0.3410 1
O O19 1 0.0849 0.8461 0.6994 1
O O20 1 0.1771 0.6362 0.3517 1
O O21 1 0.3489 0.4536 0.0221 1
O O22 1 0.3950 0.0799 0.3351 1
O O23 1 0.4515 0.4690 0.5981 1
O O24 1 0.6056 0.9156 0.6974 1
O O25 1 0.6745 0.5995 0.4360 1
O O26 1 0.7099 0.5887 0.9346 1
O O27 1 0.7538 0.3980 0.6326 1
O O28 1 0.8304 0.0702 0.3334 1
] | 0.123 | 0.68 | 0.0753 | 0.3602 |
MP | Ca4Cl6O | data_[Ca8Cl12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.1434]
_cell_length_b [9.1434]
_cell_length_c [6.9134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ca4Cl6O]
_chemical_formula_sum '[Ca8 Cl12 O2]'
_cell_volume [500.5326]
_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
[
Ca Ca0 6 0.1989 0.3978 0.0003 1
Ca Ca1 2 0.3333 0.6667 0.4277 1
Cl Cl2 6 0.0747 0.5374 0.7097 1
Cl Cl3 6 0.1380 0.2760 0.3823 1
O O4 2 0.3333 0.6667 0.1068 1
] | 5.224 | 0.0 | 0.6841 | 0.0 |
MP | RbP(HO2)2 | data_[Rb4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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/c]
_cell_length_a [7.6680]
_cell_length_b [6.2747]
_cell_length_c [9.6822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbP(HO2)2]
_chemical_formula_sum '[Rb4 P4 H8 O16]'
_cell_volume [441.9435]
_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 0.2631 0.2428 0.7811 1
P P1 4 0.2418 0.7458 0.5194 1
H H2 4 0.3642 0.7364 0.8367 1
H H3 2 0.0000 0.0000 0.0000 1
H H4 2 0.0000 0.0000 0.5000 1
O O5 4 0.0966 0.5779 0.4365 1
O O6 4 0.1547 0.5269 0.9946 1
O O7 4 0.3317 0.6906 0.6787 1
O O8 4 0.4014 0.7406 0.4474 1
] | 5.184 | 0.007 | 0.6822 | 0.0115 |
MP | CaThV2O8 | data_[Ca2Th2V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.3609]
_cell_length_b [7.3609]
_cell_length_c [6.4964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CaThV2O8]
_chemical_formula_sum '[Ca2 Th2 V4 O16]'
_cell_volume [351.9957]
_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
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Th Th1 2 0.0000 0.5000 0.7500 1
V V2 2 0.0000 0.0000 0.5000 1
V V3 2 0.0000 0.5000 0.2500 1
O O4 8 0.0000 0.1853 0.6671 1
O O5 8 0.0000 0.3211 0.0745 1
] | 3.05 | 0.0 | 0.5522 | 0.0 |
MP | Ba3Lu2MoO9 | data_[Ba3Lu2Mo1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0089]
_cell_length_b [6.0089]
_cell_length_c [7.3585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Lu2MoO9]
_chemical_formula_sum '[Ba3 Lu2 Mo1 O9]'
_cell_volume [230.0948]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.1766 1
Ba Ba1 1 0.0000 0.0000 0.5000 1
Lu Lu2 2 0.3333 0.6667 0.6629 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
O O4 6 0.1548 0.3096 0.8482 1
O O5 3 0.0000 0.5000 0.5000 1
] | 1.898 | 0.0 | 0.4436 | 0.0 |
MP | TeAsHXeNF11 | data_[Te2As2H2Xe2N2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7066]
_cell_length_b [7.4419]
_cell_length_c [12.8658]
_cell_angle_alpha [87.7307]
_cell_angle_beta [84.6730]
_cell_angle_gamma [86.2124]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeAsHXeNF11]
_chemical_formula_sum '[Te2 As2 H2 Xe2 N2 F22]'
_cell_volume [542.5277]
_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
[
Te Te0 2 0.2766 0.2552 0.3960 1
As As1 2 0.1110 0.2454 0.8525 1
H H2 2 0.4649 0.4783 0.2622 1
Xe Xe3 2 0.3861 0.2606 0.1215 1
N N4 2 0.4937 0.3385 0.2673 1
F F5 2 0.0088 0.6863 0.6642 1
F F6 2 0.0969 0.0215 0.8162 1
F F7 2 0.1040 0.7870 0.0417 1
F F8 2 0.1046 0.1789 0.5175 1
F F9 2 0.1057 0.6723 0.2289 1
F F10 2 0.1484 0.4654 0.8945 1
F F11 2 0.2721 0.4897 0.4464 1
F F12 2 0.2867 0.0240 0.3423 1
F F13 2 0.3358 0.1634 0.9417 1
F F14 2 0.3420 0.2751 0.7532 1
F F15 2 0.4465 0.8054 0.5398 1
] | 2.416 | 0.233 | 0.4977 | 0.1743 |
MP | Co3(OF2)2 | data_[Co12O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8655]
_cell_length_b [6.9268]
_cell_length_c [6.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co3(OF2)2]
_chemical_formula_sum '[Co12 O8 F16]'
_cell_volume [403.1657]
_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 0.1517 0.5000 0.6653 1
Co Co1 4 0.1682 0.5000 0.1601 1
Co Co2 2 0.0000 0.0000 0.0000 1
Co Co3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0651 0.5000 0.3702 1
O O5 4 0.2476 0.0000 0.0437 1
F F6 8 0.1673 0.1926 0.6703 1
F F7 4 0.0000 0.2994 0.0000 1
F F8 4 0.1206 0.0000 0.3073 1
] | 0.082 | 0.125 | 0.0553 | 0.11 |
MP | Zn3Fe8CoO16 | data_[Zn3Fe8Co1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [6.0486]
_cell_length_b [6.0486]
_cell_length_c [8.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Zn3Fe8CoO16]
_chemical_formula_sum '[Zn3 Fe8 Co1 O16]'
_cell_volume [312.9326]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.2501 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.2500 0.8751 1
Fe Fe3 4 0.2500 0.5000 0.6250 1
Co Co4 1 0.5000 0.5000 0.0000 1
O O5 4 0.0000 0.2294 0.1146 1
O O6 4 0.0000 0.2707 0.6354 1
O O7 4 0.2292 0.5000 0.8647 1
O O8 4 0.2707 0.5000 0.3853 1
] | 1.605 | 0.005 | 0.4077 | 0.0088 |
MP | CsSbSe2 | data_[Cs4Sb4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0709]
_cell_length_b [10.2635]
_cell_length_c [7.5901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSbSe2]
_chemical_formula_sum '[Cs4 Sb4 Se8]'
_cell_volume [613.8855]
_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 0.3459 0.5635 0.2140 1
Sb Sb1 4 0.0889 0.1651 0.1352 1
Se Se2 4 0.1760 0.5751 0.6971 1
Se Se3 4 0.3111 0.2484 0.9558 1
] | 1.14 | 0.0 | 0.3392 | 0.0 |
MP | RbMgCO3F | data_[Rb3Mg3C3O9F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.1729]
_cell_length_b [9.1729]
_cell_length_c [4.0178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [RbMgCO3F]
_chemical_formula_sum '[Rb3 Mg3 C3 O9 F3]'
_cell_volume [292.7721]
_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
[
Rb Rb0 3 0.0000 0.3825 0.0000 1
Mg Mg1 3 0.0000 0.7188 0.5000 1
C C2 2 0.3333 0.6667 0.5000 1
C C3 1 0.0000 0.0000 0.5000 1
O O4 6 0.2010 0.6833 0.5000 1
O O5 3 0.0000 0.1415 0.5000 1
F F6 3 0.0000 0.7211 0.0000 1
] | 4.684 | 0.0 | 0.6568 | 0.0 |
MP | Li4Fe7(OF7)2 | data_[Li4Fe7O2F14]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1468]
_cell_length_b [6.1556]
_cell_length_c [10.7642]
_cell_angle_alpha [105.6917]
_cell_angle_beta [91.4264]
_cell_angle_gamma [118.7240]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe7(OF7)2]
_chemical_formula_sum '[Li4 Fe7 O2 F14]'
_cell_volume [338.0236]
_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 0.1872 0.8895 0.5581 1
Li Li1 1 0.3263 0.1278 0.9476 1
Li Li2 1 0.6835 0.8756 0.0570 1
Li Li3 1 0.8039 0.0951 0.4448 1
Fe Fe4 1 0.2471 0.5007 0.7484 1
Fe Fe5 1 0.2577 0.0142 0.2426 1
Fe Fe6 1 0.2705 0.5011 0.2523 1
Fe Fe7 1 0.5163 0.5084 0.5030 1
Fe Fe8 1 0.7282 0.5029 0.2521 1
Fe Fe9 1 0.7519 0.9936 0.7496 1
Fe Fe10 1 0.9938 0.5058 0.9907 1
O O11 1 0.3704 0.2493 0.1377 1
O O12 1 0.6033 0.7080 0.3760 1
F F13 1 0.1193 0.2553 0.8753 1
F F14 1 0.1241 0.2430 0.3757 1
F F15 1 0.1248 0.7522 0.3536 1
F F16 1 0.1348 0.7391 0.8813 1
F F17 1 0.3588 0.7392 0.1222 1
F F18 1 0.3641 0.2702 0.6130 1
F F19 1 0.3790 0.7545 0.6300 1
F F20 1 0.5932 0.7449 0.8676 1
F F21 1 0.6224 0.2420 0.3787 1
F F22 1 0.6432 0.2246 0.8759 1
F F23 1 0.8755 0.7402 0.1209 1
F F24 1 0.8757 0.7773 0.6292 1
F F25 1 0.8957 0.2949 0.1293 1
F F26 1 0.8994 0.2507 0.6373 1
] | 2.67 | 0.068 | 0.5208 | 0.069 |
MP | BaCd(PO3)4 | data_[Ba4Cd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
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 [7.3509]
_cell_length_b [9.4119]
_cell_length_c [16.7941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCd(PO3)4]
_chemical_formula_sum '[Ba4 Cd4 P16 O48]'
_cell_volume [1050.7698]
_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 0.3522 0.1077 0.3671 1
Cd Cd1 4 0.1541 0.7292 0.6574 1
P P2 4 0.1882 0.1674 0.5582 1
P P3 4 0.1901 0.5206 0.3264 1
P P4 4 0.2203 0.7499 0.4592 1
P P5 4 0.4192 0.1002 0.1774 1
O O6 4 0.0060 0.1902 0.5872 1
O O7 4 0.0735 0.6085 0.2458 1
O O8 4 0.1098 0.1602 0.4591 1
O O9 4 0.1268 0.1305 0.8296 1
O O10 4 0.1995 0.5955 0.4143 1
O O11 4 0.2768 0.0011 0.1933 1
O O12 4 0.2867 0.7224 0.5560 1
O O13 4 0.3021 0.1800 0.0848 1
O O14 4 0.3138 0.0482 0.6116 1
O O15 4 0.3532 0.6532 0.9365 1
O O16 4 0.4238 0.5092 0.3447 1
O O17 4 0.4779 0.7047 0.2489 1
] | 4.583 | 0.0 | 0.6514 | 0.0 |
MP | V2O5 | data_[V4O10]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7345]
_cell_length_b [3.8396]
_cell_length_c [17.3937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V4 O10]'
_cell_volume [249.4104]
_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 0.0000 0.0000 0.2044 1
O O1 4 0.0000 0.0000 0.1121 1
O O2 4 0.0000 0.5000 0.2492 1
O O3 2 0.0000 0.5000 0.0000 1
] | 0.757 | 0.64 | 0.2668 | 0.3468 |
MP | Ca3BiP | data_[Ca3Bi1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.4259]
_cell_length_b [5.4259]
_cell_length_c [5.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3BiP]
_chemical_formula_sum '[Ca3 Bi1 P1]'
_cell_volume [159.7367]
_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 3 0.0000 0.5000 0.5000 1
Bi Bi1 1 0.0000 0.0000 0.0000 1
P P2 1 0.5000 0.5000 0.5000 1
] | 0.076 | 0.0 | 0.0522 | 0.0 |
MP | SiBi2O5 | data_[Si4Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.4088]
_cell_length_b [5.5538]
_cell_length_c [5.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SiBi2O5]
_chemical_formula_sum '[Si4 Bi8 O20]'
_cell_volume [461.4638]
_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
[
Si Si0 4 0.0000 0.3231 0.3045 1
Bi Bi1 8 0.1659 0.2193 0.7391 1
O O2 8 0.0907 0.1755 0.3288 1
O O3 8 0.2489 0.4897 0.5121 1
O O4 4 0.0000 0.4701 0.0334 1
] | 2.708 | 0.012 | 0.5241 | 0.0176 |
MP | Na3YCl6 | data_[Na12Y4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6376]
_cell_length_b [10.6376]
_cell_length_c [10.6376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3YCl6]
_chemical_formula_sum '[Na12 Y4 Cl24]'
_cell_volume [1203.7420]
_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 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2464 1
] | 3.701 | 0.14 | 0.5987 | 0.1198 |
MP | CsLu(MoO4)2 | data_[Cs2Lu2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccm]
_cell_length_a [5.0513]
_cell_length_b [9.6612]
_cell_length_c [8.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [49]
_chemical_formula_structural [CsLu(MoO4)2]
_chemical_formula_sum '[Cs2 Lu2 Mo4 O16]'
_cell_volume [390.4598]
_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 0.2500 1
Lu Lu1 2 0.0000 0.0000 0.2500 1
Mo Mo2 4 0.4768 0.1910 0.5000 1
O O3 8 0.2562 0.1805 0.3218 1
O O4 4 0.2431 0.0641 0.0000 1
O O5 4 0.3927 0.3587 0.0000 1
] | 3.53 | 0.039 | 0.5873 | 0.0447 |
MP | Al2O3 | data_[Al16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.8864]
_cell_length_b [8.3968]
_cell_length_c [9.0248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al16 O24]'
_cell_volume [370.2927]
_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
[
Al Al0 4 0.1724 0.0310 0.0062 1
Al Al1 4 0.1761 0.3476 0.2069 1
Al Al2 4 0.1834 0.6601 0.0160 1
Al Al3 4 0.1855 0.3461 0.7947 1
O O4 4 0.0175 0.1687 0.1475 1
O O5 4 0.0208 0.8240 0.1349 1
O O6 4 0.0228 0.4883 0.6417 1
O O7 4 0.1569 0.3391 0.4057 1
O O8 4 0.1575 0.6686 0.3801 1
O O9 4 0.1578 0.9987 0.4124 1
] | 4.827 | 0.021 | 0.6643 | 0.0275 |
MP | CsRb2Sb | data_[Cs4Rb8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0614]
_cell_length_b [9.0614]
_cell_length_c [9.0614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsRb2Sb]
_chemical_formula_sum '[Cs4 Rb8 Sb4]'
_cell_volume [744.0143]
_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 0.0000 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.653 | 0.003 | 0.2435 | 0.0058 |
MP | RbNb2PS10 | data_[Rb2Nb4P2S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5688]
_cell_length_b [8.0810]
_cell_length_c [13.1240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [RbNb2PS10]
_chemical_formula_sum '[Rb2 Nb4 P2 S20]'
_cell_volume [755.2394]
_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
[
Rb Rb0 2 0.4005 0.0067 0.0416 1
Nb Nb1 2 0.8687 0.4433 0.3155 1
Nb Nb2 2 0.8713 0.4426 0.0268 1
P P3 2 0.0086 0.1197 0.2002 1
S S4 2 0.1157 0.3625 0.2199 1
S S5 2 0.1212 0.3789 0.4980 1
S S6 2 0.1251 0.3850 0.9428 1
S S7 2 0.1986 0.0597 0.7428 1
S S8 2 0.6190 0.3789 0.8510 1
S S9 2 0.6205 0.3808 0.3953 1
S S10 2 0.6262 0.4569 0.1236 1
S S11 2 0.8087 0.3462 0.6589 1
S S12 2 0.8358 0.1258 0.2926 1
S S13 2 0.8542 0.1218 0.0363 1
] | 1.552 | 0.0 | 0.4007 | 0.0 |
MP | Zn4Si2H2O9 | data_[Zn8Si4H4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7353]
_cell_length_b [11.0101]
_cell_length_c [5.2001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zn4Si2H2O9]
_chemical_formula_sum '[Zn8 Si4 H4 O18]'
_cell_volume [472.5359]
_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
[
Zn Zn0 4 0.2118 0.1566 0.2113 1
Zn Zn1 4 0.2933 0.3392 0.8000 1
Si Si2 4 0.0014 0.1432 0.4945 1
H H3 2 0.1723 0.5000 0.4195 1
H H4 2 0.4339 0.0000 0.4062 1
O O5 4 0.0024 0.1602 0.8082 1
O O6 4 0.1626 0.2049 0.5244 1
O O7 4 0.3345 0.2993 0.2051 1
O O8 2 0.1871 0.5000 0.6210 1
O O9 2 0.3158 0.0000 0.2678 1
O O10 2 0.4996 0.5000 0.4038 1
] | 3.115 | 0.01 | 0.5572 | 0.0152 |
MP | Ba3FeS5 | data_[Ba18Fe6S30]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.3754]
_cell_length_b [9.3754]
_cell_length_c [18.2420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ba3FeS5]
_chemical_formula_sum '[Ba18 Fe6 S30]'
_cell_volume [1388.6049]
_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 6 0.3794 0.0067 0.3345 1
Ba Ba1 6 0.3826 0.3634 0.1658 1
Ba Ba2 3 0.0187 0.3755 0.0000 1
Ba Ba3 3 0.0343 0.6438 0.5000 1
Fe Fe4 2 0.0000 0.0000 0.0942 1
Fe Fe5 2 0.0000 0.0000 0.2515 1
Fe Fe6 2 0.0000 0.0000 0.4095 1
S S7 6 0.0033 0.7835 0.3316 1
S S8 6 0.0078 0.2235 0.1657 1
S S9 3 0.2233 0.0125 0.5000 1
S S10 3 0.2258 0.2182 0.0000 1
S S11 2 0.3333 0.6667 0.3969 1
S S12 2 0.3333 0.6667 0.7742 1
S S13 2 0.3333 0.6667 0.8949 1
S S14 2 0.6667 0.3333 0.4418 1
S S15 2 0.6667 0.3333 0.7507 1
S S16 2 0.6667 0.3333 0.9417 1
] | 0.385 | 0.162 | 0.1721 | 0.1336 |
MP | Li4Fe5Sb(PO4)6 | data_[Li4Fe5Sb1P6O24]
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
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3742]
_cell_length_b [8.5043]
_cell_length_c [8.5325]
_cell_angle_alpha [64.7182]
_cell_angle_beta [65.1940]
_cell_angle_gamma [65.2491]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe5Sb(PO4)6]
_chemical_formula_sum '[Li4 Fe5 Sb1 P6 O24]'
_cell_volume [477.0569]
_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 0.2797 0.8386 0.6458 1
Li Li1 1 0.6392 0.2787 0.8410 1
Li Li2 1 0.7487 0.1389 0.3526 1
Li Li3 1 0.8409 0.6409 0.2845 1
Fe Fe4 1 0.0106 0.0014 0.9978 1
Fe Fe5 1 0.1441 0.1497 0.1485 1
Fe Fe6 1 0.3493 0.3532 0.3484 1
Fe Fe7 1 0.4920 0.5041 0.5008 1
Fe Fe8 1 0.6557 0.6580 0.6603 1
Sb Sb9 1 0.8429 0.8357 0.8421 1
P P10 1 0.0760 0.7475 0.4317 1
P P11 1 0.2486 0.5438 0.9470 1
P P12 1 0.4290 0.0748 0.7489 1
P P13 1 0.5540 0.9493 0.2499 1
P P14 1 0.7469 0.4330 0.0728 1
P P15 1 0.9382 0.2449 0.5454 1
O O16 1 0.0705 0.9013 0.2502 1
O O17 1 0.0800 0.8101 0.5764 1
O O18 1 0.1021 0.7454 0.9224 1
O O19 1 0.1102 0.3047 0.4828 1
O O20 1 0.1720 0.3993 0.9754 1
O O21 1 0.2392 0.0835 0.8918 1
O O22 1 0.2589 0.5884 0.4119 1
O O23 1 0.3166 0.5015 0.1061 1
O O24 1 0.3963 0.9952 0.1826 1
O O25 1 0.4053 0.5678 0.7596 1
O O26 1 0.4241 0.2522 0.5818 1
O O27 1 0.4847 0.9065 0.6891 1
O O28 1 0.5381 0.1026 0.3127 1
O O29 1 0.5687 0.7610 0.4049 1
O O30 1 0.5744 0.0728 0.8182 1
O O31 1 0.5916 0.4117 0.2600 1
O O32 1 0.6863 0.4846 0.9071 1
O O33 1 0.7540 0.4057 0.5700 1
O O34 1 0.7546 0.9180 0.1002 1
O O35 1 0.8167 0.5761 0.0716 1
O O36 1 0.8863 0.2393 0.0907 1
O O37 1 0.9063 0.6843 0.4883 1
O O38 1 0.9246 0.0998 0.7438 1
O O39 1 0.9429 0.1725 0.4080 1
] | 1.306 | 0.087 | 0.3656 | 0.0835 |
MP | Gd3W(ClO2)3 | data_[Gd6W2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.2205]
_cell_length_b [9.2205]
_cell_length_c [5.3334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Gd3W(ClO2)3]
_chemical_formula_sum '[Gd6 W2 Cl6 O12]'
_cell_volume [392.6826]
_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
[
Gd Gd0 6 0.0903 0.6853 0.7500 1
W W1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0490 0.8088 0.2500 1
O O3 12 0.1566 0.5218 0.0141 1
] | 2.55 | 0.005 | 0.5101 | 0.0088 |
MP | Li3VAs2O9 | data_[Li12V4As8O36]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.9466]
_cell_length_b [8.9959]
_cell_length_c [8.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3VAs2O9]
_chemical_formula_sum '[Li12 V4 As8 O36]'
_cell_volume [790.5168]
_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 0.1568 0.3354 0.6219 1
Li Li1 4 0.1581 0.8684 0.3440 1
Li Li2 4 0.1667 0.1488 0.8658 1
V V3 4 0.0682 0.2522 0.2478 1
As As4 4 0.0018 0.5641 0.4370 1
As As5 4 0.0069 0.9391 0.0637 1
O O6 4 0.0167 0.4191 0.1351 1
O O7 4 0.0214 0.1352 0.0684 1
O O8 4 0.0230 0.0765 0.3666 1
O O9 4 0.0305 0.3705 0.4281 1
O O10 4 0.1308 0.1232 0.6524 1
O O11 4 0.1412 0.3766 0.8522 1
O O12 4 0.1424 0.6544 0.3871 1
O O13 4 0.1555 0.8714 0.1200 1
O O14 4 0.2297 0.2493 0.2433 1
] | 1.762 | 0.053 | 0.4275 | 0.0569 |
MP | Cs2(B2O3)9 | data_[Cs8B72O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [12.2086]
_cell_length_b [12.9316]
_cell_length_c [15.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Cs2(B2O3)9]
_chemical_formula_sum '[Cs8 B72 O108]'
_cell_volume [2430.0750]
_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 8 0.2447 0.2394 0.1178 1
B B1 8 0.0142 0.4097 0.4830 1
B B2 8 0.0384 0.1208 0.2982 1
B B3 8 0.0677 0.2163 0.8481 1
B B4 8 0.0848 0.2323 0.4204 1
B B5 8 0.0978 0.4739 0.2582 1
B B6 8 0.1004 0.0643 0.9352 1
B B7 8 0.1899 0.0749 0.3956 1
B B8 8 0.2184 0.1000 0.8146 1
B B9 4 0.0000 0.3596 0.7500 1
B B10 4 0.1650 0.5000 0.0000 1
O O11 8 0.0022 0.2953 0.8293 1
O O12 8 0.0134 0.2030 0.3539 1
O O13 8 0.0453 0.1555 0.9220 1
O O14 8 0.0790 0.3241 0.4628 1
O O15 8 0.0962 0.4055 0.0117 1
O O16 8 0.1003 0.4227 0.7422 1
O O17 8 0.1244 0.0565 0.3204 1
O O18 8 0.1567 0.1873 0.7968 1
O O19 8 0.1716 0.1677 0.4405 1
O O20 8 0.1861 0.0343 0.8818 1
O O21 8 0.1900 0.4122 0.2673 1
O O22 8 0.2356 0.4941 0.9210 1
O O23 4 0.0000 0.4189 0.2500 1
O O24 4 0.0657 0.0000 0.0000 1
O O25 4 0.0726 0.5000 0.5000 1
] | 5.094 | 0.023 | 0.6778 | 0.0295 |
MP | Ca3(BiN2)2 | data_[Ca12Bi8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0200]
_cell_length_b [11.9085]
_cell_length_c [5.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(BiN2)2]
_chemical_formula_sum '[Ca12 Bi8 N16]'
_cell_volume [685.5175]
_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 8 0.1094 0.0923 0.5632 1
Ca Ca1 4 0.0000 0.3143 0.2500 1
Bi Bi2 8 0.1888 0.3955 0.8402 1
N N3 8 0.1080 0.1120 0.0755 1
N N4 8 0.1718 0.4190 0.4131 1
] | 1.509 | 0.268 | 0.3949 | 0.1928 |
MP | NbCu3(SeS)2 | data_[Nb2Cu6Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.8384]
_cell_length_b [8.0521]
_cell_length_c [5.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [NbCu3(SeS)2]
_chemical_formula_sum '[Nb2 Cu6 Se4 S4]'
_cell_volume [354.3806]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0024 1
Cu Cu1 4 0.2500 0.2500 0.9851 1
Cu Cu2 2 0.0000 0.0000 0.5077 1
Se Se3 4 0.2421 0.5000 0.2516 1
S S4 4 0.0000 0.2351 0.7583 1
] | 1.462 | 0.0 | 0.3884 | 0.0 |
MP | Zn4Ga2S7 | data_[Zn8Ga4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6913]
_cell_length_b [6.9670]
_cell_length_c [9.8293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zn4Ga2S7]
_chemical_formula_sum '[Zn8 Ga4 S14]'
_cell_volume [605.5253]
_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
[
Zn Zn0 2 0.0111 0.7500 0.5618 1
Zn Zn1 2 0.0253 0.2500 0.9639 1
Zn Zn2 2 0.4120 0.7500 0.3829 1
Zn Zn3 2 0.4332 0.7500 0.7682 1
Ga Ga4 2 0.2803 0.7500 0.0323 1
Ga Ga5 2 0.3141 0.2500 0.7175 1
S S6 4 0.1835 0.5139 0.1309 1
S S7 4 0.4030 0.0096 0.6065 1
S S8 2 0.0685 0.2500 0.6777 1
S S9 2 0.1927 0.7500 0.7791 1
S S10 2 0.4800 0.2500 0.9630 1
] | 0.356 | 0.383 | 0.1631 | 0.2473 |
MP | Na(CoO2)3 | data_[Na1Co3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7938]
_cell_length_b [5.2714]
_cell_length_c [5.3616]
_cell_angle_alpha [63.9290]
_cell_angle_beta [68.4173]
_cell_angle_gamma [64.6702]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na(CoO2)3]
_chemical_formula_sum '[Na1 Co3 O6]'
_cell_volume [107.2689]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.4362 0.1690 0.1909 1
Co Co1 1 0.0237 0.6818 0.6441 1
Co Co2 1 0.1239 0.9360 0.0017 1
Co Co3 1 0.7275 0.4682 0.3157 1
O O4 1 0.1876 0.2824 0.8488 1
O O5 1 0.2826 0.5879 0.3093 1
O O6 1 0.3540 0.7966 0.6535 1
O O7 1 0.6694 0.5723 0.6423 1
O O8 1 0.8162 0.7882 0.9917 1
O O9 1 0.8739 0.0749 0.3812 1
] | 0.164 | 0.576 | 0.0935 | 0.3243 |
MP | CsRuF6 | data_[Cs3Ru3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1607]
_cell_length_b [8.1607]
_cell_length_c [8.2125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsRuF6]
_chemical_formula_sum '[Cs3 Ru3 F18]'
_cell_volume [473.6530]
_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
[
Cs Cs0 3 0.0000 0.0000 0.5000 1
Ru Ru1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1089 0.2179 0.1357 1
] | 1.235 | 0.0 | 0.3546 | 0.0 |
MP | NaPaO3 | data_[Na1Pa1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3535]
_cell_length_b [4.3535]
_cell_length_c [4.3535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaPaO3]
_chemical_formula_sum '[Na1 Pa1 O3]'
_cell_volume [82.5114]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.952 | 0.0 | 0.5444 | 0.0 |
MP | HoBO3 | data_[Ho12B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2280]
_cell_length_b [9.0211]
_cell_length_c [9.8740]
_cell_angle_alpha [81.3480]
_cell_angle_beta [85.6453]
_cell_angle_gamma [77.1769]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HoBO3]
_chemical_formula_sum '[Ho12 B12 O36]'
_cell_volume [620.0271]
_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
[
Ho Ho0 2 0.0982 0.9322 0.1627 1
Ho Ho1 2 0.0988 0.4355 0.6705 1
Ho Ho2 2 0.2497 0.0451 0.4789 1
Ho Ho3 2 0.2625 0.5607 0.9711 1
Ho Ho4 2 0.4261 0.9438 0.8446 1
Ho Ho5 2 0.4339 0.4415 0.3424 1
B B6 2 0.1077 0.7527 0.4477 1
B B7 2 0.1158 0.2571 0.9481 1
B B8 2 0.1680 0.2713 0.2056 1
B B9 2 0.2201 0.7828 0.6917 1
B B10 2 0.4665 0.7791 0.3863 1
B B11 2 0.4777 0.2847 0.9230 1
O O12 2 0.0569 0.6804 0.1276 1
O O13 2 0.0634 0.1846 0.6300 1
O O14 2 0.0811 0.8388 0.5724 1
O O15 2 0.0818 0.3353 0.0807 1
O O16 2 0.1498 0.5879 0.4646 1
O O17 2 0.1530 0.0911 0.9640 1
O O18 2 0.1565 0.8717 0.8048 1
O O19 2 0.1669 0.3666 0.3029 1
O O20 2 0.2458 0.1161 0.2379 1
O O21 2 0.2471 0.6163 0.7349 1
O O22 2 0.2690 0.8173 0.3638 1
O O23 2 0.2723 0.3234 0.8726 1
O O24 2 0.4078 0.8151 0.6326 1
O O25 2 0.4284 0.8726 0.0871 1
O O26 2 0.4342 0.3687 0.5835 1
O O27 2 0.4345 0.5942 0.1484 1
O O28 2 0.4528 0.0949 0.6263 1
O O29 2 0.4719 0.3111 0.0721 1
] | 5.046 | 0.059 | 0.6754 | 0.0618 |
MP | Ba2CaI6 | data_[Ba8Ca4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3225]
_cell_length_b [15.9093]
_cell_length_c [10.2052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba8 Ca4 I24]'
_cell_volume [1511.9158]
_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 8 0.0568 0.3366 0.4872 1
Ca Ca1 4 0.0000 0.0480 0.2500 1
I I2 8 0.0650 0.1181 0.5493 1
I I3 8 0.1769 0.4795 0.1573 1
I I4 8 0.2239 0.2139 0.2144 1
] | 2.967 | 0.09 | 0.5456 | 0.0857 |
MP | LiMnP(H6O5)2 | data_[Li2Mn2P2H24O20]
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
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 [Pmn2_1]
_cell_length_a [6.8751]
_cell_length_b [6.1757]
_cell_length_c [11.0105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiMnP(H6O5)2]
_chemical_formula_sum '[Li2 Mn2 P2 H24 O20]'
_cell_volume [467.4907]
_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 0.0000 0.4993 0.0643 1
Mn Mn1 2 0.0000 0.3842 0.3565 1
P P2 2 0.0000 0.0066 0.7326 1
H H3 4 0.1195 0.9877 0.2355 1
H H4 4 0.1540 0.8287 0.9280 1
H H5 4 0.1839 0.6270 0.6940 1
H H6 4 0.2202 0.2165 0.5475 1
H H7 4 0.2449 0.3754 0.7078 1
H H8 2 0.0000 0.7410 0.5281 1
H H9 2 0.0000 0.8383 0.3911 1
O O10 4 0.1852 0.1253 0.6857 1
O O11 4 0.1989 0.4732 0.2027 1
O O12 4 0.2376 0.7127 0.9692 1
O O13 2 0.0000 0.0459 0.2788 1
O O14 2 0.0000 0.7020 0.4396 1
O O15 2 0.0000 0.7721 0.6768 1
O O16 2 0.0000 0.9927 0.8723 1
] | 4.167 | 0.038 | 0.6278 | 0.0438 |
MP | LaGaS2O | data_[La4Ga4S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.8132]
_cell_length_b [11.5504]
_cell_length_c [5.5969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LaGaS2O]
_chemical_formula_sum '[La4 Ga4 S8 O4]'
_cell_volume [375.8012]
_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
[
La La0 4 0.1507 0.1081 0.2500 1
Ga Ga1 4 0.4797 0.6633 0.7500 1
S S2 4 0.0967 0.6532 0.7500 1
S S3 4 0.3419 0.5111 0.2500 1
O O4 4 0.3735 0.2500 0.0000 1
] | 1.93 | 0.034 | 0.4473 | 0.0402 |
MP | MnAgO4 | data_[Mn4Ag4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6341]
_cell_length_b [8.4093]
_cell_length_c [8.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnAgO4]
_chemical_formula_sum '[Mn4 Ag4 O16]'
_cell_volume [339.2533]
_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 0.4032 0.1877 0.6605 1
Ag Ag1 4 0.0857 0.5330 0.3349 1
O O2 4 0.2063 0.1483 0.0932 1
O O3 4 0.2374 0.0576 0.4928 1
O O4 4 0.2692 0.7238 0.7840 1
O O5 4 0.4368 0.1174 0.8441 1
] | 0.696 | 0.178 | 0.2534 | 0.1432 |
MP | Li4Mn8O9F7 | data_[Li4Mn8O9F7]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8415]
_cell_length_b [6.2215]
_cell_length_c [10.9390]
_cell_angle_alpha [75.1296]
_cell_angle_beta [74.8320]
_cell_angle_gamma [62.4948]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn8O9F7]
_chemical_formula_sum '[Li4 Mn8 O9 F7]'
_cell_volume [336.0271]
_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 0.2015 0.1355 0.9516 1
Li Li1 1 0.2932 0.3649 0.5500 1
Li Li2 1 0.6999 0.6408 0.4492 1
Li Li3 1 0.8204 0.8451 0.0561 1
Mn Mn4 1 0.2401 0.2709 0.2424 1
Mn Mn5 1 0.2467 0.7483 0.2458 1
Mn Mn6 1 0.2511 0.7482 0.7488 1
Mn Mn7 1 0.4868 0.5092 0.0024 1
Mn Mn8 1 0.7472 0.2531 0.2491 1
Mn Mn9 1 0.7486 0.2483 0.7525 1
Mn Mn10 1 0.7512 0.7477 0.7494 1
Mn Mn11 1 0.9983 0.0019 0.4991 1
O O12 1 0.0924 0.6761 0.6359 1
O O13 1 0.1154 0.0991 0.1612 1
O O14 1 0.1415 0.6445 0.1330 1
O O15 1 0.3811 0.4059 0.3396 1
O O16 1 0.4086 0.8250 0.8597 1
O O17 1 0.5908 0.1742 0.1402 1
O O18 1 0.6119 0.6161 0.6555 1
O O19 1 0.8917 0.8789 0.8422 1
O O20 1 0.9085 0.3255 0.3604 1
F F21 1 0.1231 0.1446 0.6171 1
F F22 1 0.3736 0.3548 0.8808 1
F F23 1 0.3767 0.8413 0.3710 1
F F24 1 0.6152 0.1441 0.6170 1
F F25 1 0.6424 0.6330 0.1225 1
F F26 1 0.8651 0.8651 0.3817 1
F F27 1 0.8768 0.3577 0.8856 1
] | 0.531 | 0.076 | 0.2133 | 0.0752 |
MP | RbNb(GeO3)3 | data_[Rb2Nb2Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [7.1692]
_cell_length_b [7.1692]
_cell_length_c [10.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [RbNb(GeO3)3]
_chemical_formula_sum '[Rb2 Nb2 Ge6 O18]'
_cell_volume [459.7705]
_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
[
Rb Rb0 2 0.6667 0.3333 0.0000 1
Nb Nb1 2 0.3333 0.6667 0.0000 1
Ge Ge2 6 0.0760 0.2881 0.2500 1
O O3 12 0.1019 0.4382 0.1107 1
O O4 6 0.2641 0.0693 0.7500 1
] | 3.173 | 0.012 | 0.5616 | 0.0176 |
MP | Ti(GaO2)4 | data_[Ti2Ga8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4406]
_cell_length_b [3.0568]
_cell_length_c [9.6069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(GaO2)4]
_chemical_formula_sum '[Ti2 Ga8 O16]'
_cell_volume [301.3701]
_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
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0357 0.5000 0.7120 1
Ga Ga2 4 0.2406 0.0000 0.6374 1
O O3 4 0.0547 0.5000 0.9189 1
O O4 4 0.1077 0.0000 0.6903 1
O O5 4 0.1455 0.5000 0.4593 1
O O6 4 0.1667 0.0000 0.2183 1
] | 2.361 | 0.004 | 0.4924 | 0.0073 |
MP | K2LiCrF6 | data_[K8Li4Cr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1164]
_cell_length_b [8.1164]
_cell_length_c [8.1164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiCrF6]
_chemical_formula_sum '[K8 Li4 Cr4 F24]'
_cell_volume [534.6811]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2409 1
] | 4.164 | 0.0 | 0.6276 | 0.0 |
MP | Tl2Cd2(SO4)3 | data_[Tl8Cd8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.5229]
_cell_length_b [10.5449]
_cell_length_c [10.6321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Tl2Cd2(SO4)3]
_chemical_formula_sum '[Tl8 Cd8 S12 O48]'
_cell_volume [1179.7780]
_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
[
Tl Tl0 4 0.0776 0.4379 0.5665 1
Tl Tl1 4 0.2100 0.8083 0.3025 1
Cd Cd2 4 0.0653 0.5826 0.9087 1
Cd Cd3 4 0.1490 0.1711 0.1573 1
S S4 4 0.0342 0.7744 0.6228 1
S S5 4 0.1308 0.4887 0.2402 1
S S6 4 0.2441 0.1182 0.4637 1
O O7 4 0.0029 0.1800 0.7792 1
O O8 4 0.0300 0.9054 0.6766 1
O O9 4 0.0497 0.5768 0.3157 1
O O10 4 0.0568 0.2653 0.9830 1
O O11 4 0.0788 0.3575 0.2529 1
O O12 4 0.1330 0.1651 0.5385 1
O O13 4 0.1367 0.5302 0.1066 1
O O14 4 0.1645 0.7764 0.9461 1
O O15 4 0.1662 0.7463 0.5769 1
O O16 4 0.1911 0.9876 0.0301 1
O O17 4 0.1987 0.0695 0.3388 1
O O18 4 0.2376 0.5038 0.7926 1
] | 4.066 | 0.0 | 0.6218 | 0.0 |
MP | BaLiLaTeO6 | data_[Ba4Li4La4Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0938]
_cell_length_b [8.0938]
_cell_length_c [8.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLiLaTeO6]
_chemical_formula_sum '[Ba4 Li4 La4 Te4 O24]'
_cell_volume [530.2129]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.0000 1
La La2 4 0.2500 0.2500 0.7500 1
Te Te3 4 0.0000 0.0000 0.5000 1
O O4 24 0.0000 0.0000 0.2599 1
] | 3.007 | 0.03 | 0.5488 | 0.0364 |
MP | SiH2CS(OF)3 | data_[Si4H8C4S4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [P2_1/c]
_cell_length_a [9.5625]
_cell_length_b [7.0183]
_cell_length_c [11.4013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH2CS(OF)3]
_chemical_formula_sum '[Si4 H8 C4 S4 O12 F12]'
_cell_volume [714.8112]
_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
[
Si Si0 4 0.0060 0.0466 0.4014 1
H H1 4 0.0966 0.5822 0.8538 1
H H2 4 0.1368 0.6086 0.1953 1
C C3 4 0.3942 0.2440 0.0679 1
S S4 4 0.2074 0.1436 0.0512 1
O O5 4 0.1087 0.2398 0.9270 1
O O6 4 0.1727 0.2186 0.1559 1
O O7 4 0.2148 0.5569 0.5319 1
F F8 4 0.3890 0.0639 0.5755 1
F F9 4 0.4308 0.1965 0.9683 1
F F10 4 0.4977 0.1751 0.1738 1
] | 5.553 | 0.746 | 0.6995 | 0.3815 |
MP | Ba3B3Pb2ClO9 | data_[Ba12B12Pb8Cl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.5749]
_cell_length_b [14.5636]
_cell_length_c [8.0287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ba3B3Pb2ClO9]
_chemical_formula_sum '[Ba12 B12 Pb8 Cl4 O36]'
_cell_volume [1236.4951]
_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 0.3505 0.2500 1
Ba Ba1 4 0.0000 0.3564 0.7500 1
Ba Ba2 4 0.2340 0.0000 0.0000 1
B B3 8 0.2078 0.2162 0.0421 1
B B4 4 0.1247 0.5000 0.0000 1
Pb Pb5 8 0.1450 0.1215 0.4249 1
Cl Cl6 4 0.0000 0.0591 0.7500 1
O O7 8 0.1311 0.1612 0.1421 1
O O8 8 0.1617 0.3006 0.9885 1
O O9 8 0.1716 0.3122 0.4960 1
O O10 8 0.1888 0.4936 0.8479 1
O O11 4 0.0071 0.5000 0.5000 1
] | 3.365 | 0.0 | 0.5757 | 0.0 |
MP | Zn(Bi25O38)2 | data_[Zn1Bi50O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9542]
_cell_length_b [9.0375]
_cell_length_c [29.5425]
_cell_angle_alpha [90.0523]
_cell_angle_beta [90.0760]
_cell_angle_gamma [109.3212]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn(Bi25O38)2]
_chemical_formula_sum '[Zn1 Bi50 O76]'
_cell_volume [2256.0180]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5691 0.5020 0.2493 1
Bi Bi1 1 0.0144 0.3478 0.4257 1
Bi Bi2 1 0.0158 0.3632 0.9210 1
Bi Bi3 1 0.0569 0.9193 0.3812 1
Bi Bi4 1 0.0610 0.9147 0.8789 1
Bi Bi5 1 0.0703 0.2456 0.7998 1
Bi Bi6 1 0.0753 0.2417 0.2997 1
Bi Bi7 1 0.1528 0.4711 0.6633 1
Bi Bi8 1 0.1571 0.4765 0.1609 1
Bi Bi9 1 0.2153 0.3998 0.0375 1
Bi Bi10 1 0.2232 0.4025 0.5407 1
Bi Bi11 1 0.2519 0.7696 0.7870 1
Bi Bi12 1 0.2592 0.7775 0.2892 1
Bi Bi13 1 0.2655 0.7688 0.4671 1
Bi Bi14 1 0.2712 0.1079 0.2025 1
Bi Bi15 1 0.2735 0.1024 0.7025 1
Bi Bi16 1 0.2759 0.7661 0.9638 1
Bi Bi17 1 0.3502 0.0213 0.0745 1
Bi Bi18 1 0.3572 0.0195 0.5791 1
Bi Bi19 1 0.4125 0.5534 0.3732 1
Bi Bi20 1 0.4143 0.2148 0.9577 1
Bi Bi21 1 0.4152 0.2121 0.4600 1
Bi Bi22 1 0.4255 0.5522 0.8675 1
Bi Bi23 1 0.4747 0.1898 0.3276 1
Bi Bi24 1 0.4786 0.1787 0.8235 1
Bi Bi25 1 0.5080 0.8417 0.1750 1
Bi Bi26 1 0.5117 0.8269 0.6764 1
Bi Bi27 1 0.5551 0.4245 0.1333 1
Bi Bi28 1 0.5615 0.4362 0.6358 1
Bi Bi29 1 0.5760 0.7445 0.0502 1
Bi Bi30 1 0.5832 0.7462 0.5499 1
Bi Bi31 1 0.6520 0.9791 0.4104 1
Bi Bi32 1 0.6576 0.9866 0.9099 1
Bi Bi33 1 0.7077 0.8837 0.2895 1
Bi Bi34 1 0.7114 0.8800 0.7909 1
Bi Bi35 1 0.7437 0.2576 0.7189 1
Bi Bi36 1 0.7530 0.2835 0.5407 1
Bi Bi37 1 0.7556 0.2805 0.0387 1
Bi Bi38 1 0.7561 0.6014 0.9504 1
Bi Bi39 1 0.7580 0.5969 0.4501 1
Bi Bi40 1 0.7606 0.2579 0.2169 1
Bi Bi41 1 0.8295 0.5193 0.8238 1
Bi Bi42 1 0.8490 0.5169 0.3270 1
Bi Bi43 1 0.9052 0.7222 0.7065 1
Bi Bi44 1 0.9086 0.0583 0.6288 1
Bi Bi45 1 0.9127 0.0513 0.1258 1
Bi Bi46 1 0.9196 0.7246 0.2064 1
Bi Bi47 1 0.9671 0.0004 0.9983 1
Bi Bi48 1 0.9677 0.0015 0.5016 1
Bi Bi49 1 0.9805 0.6854 0.0793 1
Bi Bi50 1 0.9826 0.6888 0.5824 1
O O51 1 0.0004 0.2686 0.1895 1
O O52 1 0.0036 0.3678 0.5001 1
O O53 1 0.0052 0.7807 0.0041 1
O O54 1 0.0115 0.7844 0.5015 1
O O55 1 0.0535 0.4288 0.8414 1
O O56 1 0.0594 0.9441 0.6551 1
O O57 1 0.0596 0.4374 0.3360 1
O O58 1 0.0691 0.9499 0.1565 1
O O59 1 0.0723 0.4257 0.0931 1
O O60 1 0.0742 0.4278 0.5940 1
O O61 1 0.1130 0.1015 0.4441 1
O O62 1 0.1184 0.1169 0.0531 1
O O63 1 0.1224 0.0982 0.9443 1
O O64 1 0.1262 0.1217 0.5530 1
O O65 1 0.1782 0.7902 0.2226 1
O O66 1 0.1796 0.7988 0.7213 1
O O67 1 0.2502 0.5030 0.9352 1
O O68 1 0.2523 0.4880 0.4339 1
O O69 1 0.2592 0.9987 0.8096 1
O O70 1 0.2627 0.0074 0.3085 1
O O71 1 0.3048 0.6749 0.5293 1
O O72 1 0.3074 0.6752 0.0288 1
O O73 1 0.3074 0.3107 0.3439 1
O O74 1 0.3087 0.3108 0.1561 1
O O75 1 0.3169 0.3234 0.6587 1
O O76 1 0.3189 0.3145 0.8390 1
O O77 1 0.3956 0.9983 0.4995 1
O O78 1 0.3958 0.0039 0.0014 1
O O79 1 0.4355 0.0590 0.6570 1
O O80 1 0.4357 0.0649 0.9054 1
O O81 1 0.4394 0.0738 0.4040 1
O O82 1 0.4450 0.0625 0.1626 1
O O83 1 0.4490 0.5701 0.0983 1
O O84 1 0.4499 0.5697 0.5964 1
O O85 1 0.4932 0.2745 0.2524 1
O O86 1 0.4955 0.8521 0.7513 1
O O87 1 0.4962 0.2178 0.7492 1
O O88 1 0.4970 0.8761 0.2502 1
O O89 1 0.4984 0.2557 0.0670 1
O O90 1 0.5008 0.2530 0.5648 1
O O91 1 0.5032 0.7676 0.4383 1
O O92 1 0.5167 0.7792 0.9428 1
O O93 1 0.5575 0.9341 0.0890 1
O O94 1 0.5650 0.9217 0.8432 1
O O95 1 0.5652 0.9206 0.3428 1
O O96 1 0.5655 0.9374 0.5876 1
O O97 1 0.5728 0.4524 0.9043 1
O O98 1 0.5749 0.4558 0.4024 1
O O99 1 0.6043 0.6085 0.1917 1
O O100 1 0.6107 0.6216 0.3050 1
O O101 1 0.6349 0.6419 0.6815 1
O O102 1 0.6352 0.6348 0.8186 1
O O103 1 0.6798 0.3004 0.9725 1
O O104 1 0.6805 0.3022 0.4729 1
O O105 1 0.7439 0.9866 0.6866 1
O O106 1 0.7480 0.9833 0.1848 1
O O107 1 0.7656 0.5110 0.0600 1
O O108 1 0.7693 0.5167 0.5587 1
O O109 1 0.8027 0.1768 0.7816 1
O O110 1 0.8070 0.1756 0.2804 1
O O111 1 0.8153 0.8153 0.0927 1
O O112 1 0.8156 0.8158 0.4070 1
O O113 1 0.8184 0.8220 0.5885 1
O O114 1 0.8223 0.8253 0.9107 1
O O115 1 0.8615 0.4993 0.2498 1
O O116 1 0.8681 0.4995 0.7496 1
O O117 1 0.9353 0.5764 0.6529 1
O O118 1 0.9396 0.5577 0.4107 1
O O119 1 0.9403 0.5687 0.9113 1
O O120 1 0.9406 0.5746 0.1537 1
O O121 1 0.9507 0.0680 0.3477 1
O O122 1 0.9526 0.0648 0.8472 1
O O123 1 0.9929 0.7497 0.8164 1
O O124 1 0.9968 0.3693 0.0007 1
O O125 1 0.9972 0.2588 0.6876 1
O O126 1 0.9985 0.7512 0.3170 1
] | 1.983 | 0.039 | 0.4533 | 0.0447 |
MP | Ti2MnIn | data_[Ti8Mn4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3485]
_cell_length_b [6.3485]
_cell_length_c [6.3485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti2MnIn]
_chemical_formula_sum '[Ti8 Mn4 In4]'
_cell_volume [255.8611]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
In In3 4 0.2500 0.2500 0.2500 1
] | 0.014 | 0.14 | 0.0138 | 0.1198 |
MP | Cu2As4S3Cl2 | data_[Cu4As8S6Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2716]
_cell_length_b [7.0731]
_cell_length_c [11.9936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu2As4S3Cl2]
_chemical_formula_sum '[Cu4 As8 S6 Cl4]'
_cell_volume [518.7429]
_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 4 0.4398 0.0287 0.8080 1
As As1 4 0.2645 0.0720 0.3950 1
As As2 2 0.0168 0.2500 0.1074 1
As As3 2 0.0750 0.7500 0.5942 1
S S4 4 0.2033 0.0018 0.2042 1
S S5 2 0.2558 0.7500 0.7847 1
Cl Cl6 2 0.2975 0.2500 0.6454 1
Cl Cl7 2 0.3917 0.2500 0.9423 1
] | 1.408 | 0.029 | 0.3807 | 0.0354 |
MP | Li2CuSiO4 | data_[Li6Cu3Si3O12]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0417]
_cell_length_b [5.0417]
_cell_length_c [11.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Li2CuSiO4]
_chemical_formula_sum '[Li6 Cu3 Si3 O12]'
_cell_volume [251.4169]
_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
[
Li Li0 6 0.1037 0.4448 0.9194 1
Si Si1 3 0.0000 0.1904 0.6667 1
Cu Cu2 3 0.0000 0.4498 0.1667 1
O O3 6 0.1340 0.4431 0.5591 1
O O4 6 0.1411 0.8539 0.9566 1
] | 0.659 | 0.067 | 0.2449 | 0.0682 |
MP | Tb3Se2NO | data_[Tb12Se8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6045]
_cell_length_b [3.9390]
_cell_length_c [9.7655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Se2NO]
_chemical_formula_sum '[Tb12 Se8 N4 O4]'
_cell_volume [595.2848]
_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
[
Tb Tb0 4 0.0439 0.0000 0.2606 1
Tb Tb1 4 0.1086 0.5000 0.9458 1
Tb Tb2 4 0.1977 0.0000 0.6749 1
Se Se3 4 0.1290 0.5000 0.4737 1
Se Se4 4 0.2121 0.0000 0.1501 1
N N5 4 0.0981 0.0000 0.8129 1
O O6 4 0.0358 0.5000 0.1398 1
] | 2.044 | 0.005 | 0.46 | 0.0088 |
MP | TcCl4 | data_[Tc8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1518]
_cell_length_b [13.2136]
_cell_length_c [15.4414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TcCl4]
_chemical_formula_sum '[Tc8 Cl32]'
_cell_volume [1255.1918]
_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
[
Tc Tc0 8 0.1032 0.1281 0.1842 1
Cl Cl1 8 0.0355 0.7359 0.4150 1
Cl Cl2 8 0.0727 0.7287 0.1973 1
Cl Cl3 8 0.2213 0.5277 0.3031 1
Cl Cl4 8 0.2432 0.0202 0.0853 1
] | 0.866 | 0.0 | 0.2894 | 0.0 |
MP | RbDy(WO4)2 | data_[Rb4Dy4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1724]
_cell_length_b [10.4389]
_cell_length_c [8.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbDy(WO4)2]
_chemical_formula_sum '[Rb4 Dy4 W8 O32]'
_cell_volume [764.6617]
_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 0.0115 0.7165 0.0730 1
Dy Dy1 4 0.4359 0.7233 0.9786 1
W W2 4 0.2818 0.0139 0.2141 1
W W3 4 0.3382 0.0122 0.8236 1
O O4 4 0.1101 0.0914 0.1551 1
O O5 4 0.1754 0.0899 0.7334 1
O O6 4 0.2328 0.6228 0.8401 1
O O7 4 0.2749 0.6004 0.5012 1
O O8 4 0.3460 0.6390 0.2042 1
O O9 4 0.3708 0.1198 0.3812 1
O O10 4 0.4077 0.1040 0.0453 1
O O11 4 0.4927 0.1048 0.7428 1
] | 3.462 | 0.0 | 0.5825 | 0.0 |
MP | Fe2Te4O11 | data_[Fe8Te16O44]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9616]
_cell_length_b [7.0552]
_cell_length_c [14.3743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2Te4O11]
_chemical_formula_sum '[Fe8 Te16 O44]'
_cell_volume [1018.8283]
_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 0.1143 0.7478 0.8707 1
Fe Fe1 4 0.2860 0.0458 0.0975 1
Te Te2 4 0.0003 0.2440 0.4796 1
Te Te3 4 0.2266 0.2037 0.8358 1
Te Te4 4 0.3736 0.7033 0.8619 1
Te Te5 4 0.4003 0.6059 0.1475 1
O O6 4 0.0429 0.2426 0.7734 1
O O7 4 0.0691 0.5668 0.9586 1
O O8 4 0.0929 0.5748 0.4722 1
O O9 4 0.1673 0.2236 0.1157 1
O O10 4 0.2089 0.5747 0.3244 1
O O11 4 0.2400 0.5648 0.8687 1
O O12 4 0.2791 0.2127 0.9852 1
O O13 4 0.2909 0.6797 0.7033 1
O O14 4 0.3680 0.6701 0.5629 1
O O15 4 0.4570 0.1792 0.2073 1
O O16 4 0.4687 0.0434 0.3913 1
] | 1.474 | 0.004 | 0.39 | 0.0073 |
MP | Ba5Si8O21 | data_[Ba20Si32O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [33.3202]
_cell_length_b [4.7782]
_cell_length_c [14.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Si8O21]
_chemical_formula_sum '[Ba20 Si32 O84]'
_cell_volume [2221.0631]
_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 8 0.1119 0.4784 0.4454 1
Ba Ba1 8 0.2182 0.0191 0.8844 1
Ba Ba2 4 0.0000 0.0000 0.0000 1
Si Si3 8 0.0491 0.0755 0.7771 1
Si Si4 8 0.0714 0.4294 0.1617 1
Si Si5 8 0.1648 0.4465 0.2095 1
Si Si6 8 0.1930 0.0537 0.6020 1
O O7 8 0.0436 0.4968 0.5637 1
O O8 8 0.0631 0.4032 0.7601 1
O O9 8 0.0640 0.0083 0.3863 1
O O10 8 0.0672 0.0977 0.1909 1
O O11 8 0.1194 0.4786 0.1472 1
O O12 8 0.1598 0.0169 0.5069 1
O O13 8 0.1674 0.4833 0.8211 1
O O14 8 0.1809 0.1203 0.1978 1
O O15 8 0.1951 0.3790 0.6470 1
O O16 8 0.2386 0.0100 0.0812 1
O O17 4 0.0000 0.0591 0.7500 1
] | 4.376 | 0.005 | 0.6399 | 0.0088 |
MP | PrZrNO2 | data_[Pr4Zr4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zr 1.3300 1.5500 0.8600
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 [5.7962]
_cell_length_b [5.9683]
_cell_length_c [10.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrZrNO2]
_chemical_formula_sum '[Pr4 Zr4 N4 O8]'
_cell_volume [284.7775]
_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
[
Pr Pr0 4 0.2228 0.5488 0.7425 1
Zr Zr1 2 0.0000 0.0000 0.5000 1
Zr Zr2 2 0.5000 0.0000 0.0000 1
N N3 4 0.1483 0.7056 0.4434 1
O O4 4 0.2285 0.2082 0.4365 1
O O5 4 0.3618 0.5387 0.2500 1
] | 1.972 | 0.047 | 0.452 | 0.0518 |
MP | InAgSnSe4 | data_[In2Ag2Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0281]
_cell_length_b [6.0281]
_cell_length_c [11.4502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [InAgSnSe4]
_chemical_formula_sum '[In2 Ag2 Sn2 Se8]'
_cell_volume [416.0711]
_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 0.0000 0.5000 1
Ag Ag1 2 0.0000 0.5000 0.7500 1
Sn Sn2 2 0.0000 0.5000 0.2500 1
Se Se3 8 0.2232 0.7610 0.1144 1
] | 0.728 | 0.001 | 0.2605 | 0.0024 |
MP | ZrHg3(SeCl3)2 | data_[Zr2Hg6Se4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7859]
_cell_length_b [7.7323]
_cell_length_c [13.5037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrHg3(SeCl3)2]
_chemical_formula_sum '[Zr2 Hg6 Se4 Cl12]'
_cell_volume [708.2131]
_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
[
Zr Zr0 2 0.5000 0.0000 0.0000 1
Hg Hg1 4 0.0069 0.7056 0.2609 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.1790 0.0371 0.6690 1
Cl Cl4 4 0.1908 0.1489 0.9418 1
Cl Cl5 4 0.3515 0.5505 0.6641 1
Cl Cl6 4 0.3634 0.7219 0.9344 1
] | 2.576 | 0.0 | 0.5125 | 0.0 |
MP | Zn2GaCuSe4 | data_[Zn4Ga2Cu2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.7066]
_cell_length_b [5.7066]
_cell_length_c [11.3642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zn2GaCuSe4]
_chemical_formula_sum '[Zn4 Ga2 Cu2 Se8]'
_cell_volume [370.0769]
_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
[
Zn Zn0 4 0.0000 0.5000 0.2500 1
Ga Ga1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.2487 0.2487 0.8771 1
] | 0.45 | 0.004 | 0.1912 | 0.0073 |
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