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 | LiFeH12(SO7)2 | data_[Li2Fe2H24S4O28]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0252]
_cell_length_b [11.8954]
_cell_length_c [8.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFeH12(SO7)2]
_chemical_formula_sum '[Li2 Fe2 H24 S4 O28]'
_cell_volume [620.3582]
_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 0.3519 0.6054 0.3516 1
Fe Fe1 2 0.0033 0.5003 0.7530 1
H H2 2 0.0052 0.8095 0.1053 1
H H3 2 0.0095 0.6909 0.6001 1
H H4 2 0.0633 0.4018 0.0329 1
H H5 2 0.0696 0.0923 0.5283 1
H H6 2 0.0903 0.8682 0.4927 1
H H7 2 0.0930 0.6354 0.9995 1
H H8 2 0.3320 0.0665 0.1384 1
H H9 2 0.3325 0.9087 0.4616 1
H H10 2 0.3370 0.6022 0.9639 1
H H11 2 0.3415 0.4439 0.6435 1
H H12 2 0.3422 0.1479 0.2873 1
H H13 2 0.3484 0.3562 0.7844 1
S S14 2 0.2634 0.1358 0.8307 1
S S15 2 0.2689 0.3636 0.3563 1
O O16 2 0.0218 0.8905 0.0795 1
O O17 2 0.0313 0.1768 0.8440 1
O O18 2 0.0322 0.6090 0.5796 1
O O19 2 0.0543 0.3248 0.3933 1
O O20 2 0.1662 0.6136 0.9172 1
O O21 2 0.1685 0.8885 0.4102 1
O O22 2 0.2194 0.4202 0.2053 1
O O23 2 0.2291 0.0597 0.6960 1
O O24 2 0.2954 0.0712 0.2416 1
O O25 2 0.3032 0.4354 0.7453 1
O O26 2 0.3849 0.0751 0.9755 1
O O27 2 0.3867 0.4536 0.4729 1
O O28 2 0.4150 0.2307 0.8100 1
O O29 2 0.4291 0.2664 0.3713 1
] | 2.353 | 0.034 | 0.4917 | 0.0402 |
MP | Li15Cr2N9 | data_[Li60Cr8N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.3790]
_cell_length_b [10.2275]
_cell_length_c [10.2186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li15Cr2N9]
_chemical_formula_sum '[Li60 Cr8 N36]'
_cell_volume [980.2068]
_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 0.0004 0.7312 0.7687 1
Li Li1 4 0.0007 0.1000 0.0986 1
Li Li2 4 0.0147 0.7597 0.4066 1
Li Li3 4 0.0149 0.9043 0.2349 1
Li Li4 4 0.0149 0.5810 0.2678 1
Li Li5 4 0.0165 0.7267 0.0836 1
Li Li6 4 0.2131 0.4357 0.4040 1
Li Li7 4 0.2180 0.5976 0.9297 1
Li Li8 4 0.2338 0.8996 0.5633 1
Li Li9 4 0.2388 0.0721 0.1021 1
Li Li10 4 0.2432 0.4101 0.7804 1
Li Li11 4 0.2433 0.2184 0.9100 1
Li Li12 4 0.2436 0.2849 0.5881 1
Li Li13 4 0.2439 0.0872 0.7147 1
Li Li14 4 0.2499 0.7552 0.7491 1
Cr Cr15 4 0.0033 0.4188 0.0784 1
Cr Cr16 4 0.0035 0.9216 0.9185 1
N N17 4 0.1037 0.0804 0.5597 1
N N18 4 0.1055 0.4424 0.5903 1
N N19 4 0.1059 0.0656 0.9184 1
N N20 4 0.1074 0.4102 0.9366 1
N N21 4 0.1120 0.0876 0.2784 1
N N22 4 0.1126 0.7215 0.5876 1
N N23 4 0.1237 0.4173 0.2114 1
N N24 4 0.1240 0.7890 0.9176 1
N N25 4 0.1423 0.7473 0.2482 1
] | 1.336 | 0.0 | 0.3701 | 0.0 |
MP | Ba4Nb2WO12 | data_[Ba12Nb6W3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8723]
_cell_length_b [5.8723]
_cell_length_c [28.6146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba4Nb2WO12]
_chemical_formula_sum '[Ba12 Nb6 W3 O36]'
_cell_volume [854.5516]
_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
[
Ba Ba0 3 0.0000 0.0000 0.1353 1
Ba Ba1 3 0.0000 0.0000 0.2891 1
Ba Ba2 3 0.0000 0.0000 0.7119 1
Ba Ba3 3 0.0000 0.0000 0.8654 1
Nb Nb4 3 0.0000 0.0000 0.0015 1
Nb Nb5 3 0.0000 0.0000 0.4238 1
W W6 3 0.0000 0.0000 0.5800 1
O O7 9 0.0052 0.5026 0.2915 1
O O8 9 0.0055 0.5027 0.1203 1
O O9 9 0.0073 0.5037 0.7052 1
O O10 9 0.1746 0.3492 0.2140 1
] | 2.736 | 0.0 | 0.5265 | 0.0 |
MP | Sr2HfTiO6 | data_[Sr4Hf2Ti2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8817]
_cell_length_b [5.7100]
_cell_length_c [5.7097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2HfTiO6]
_chemical_formula_sum '[Sr4 Hf2 Ti2 O12]'
_cell_volume [262.9735]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.0000 0.2492 1
Hf Hf1 2 0.0000 0.0000 0.5000 1
Ti Ti2 2 0.0000 0.5000 0.0000 1
O O3 8 0.0112 0.2560 0.7675 1
O O4 4 0.2438 0.5000 0.2672 1
] | 2.481 | 0.019 | 0.5038 | 0.0254 |
MP | LiMg30SbO32 | data_[Li1Mg30Sb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5750]
_cell_length_b [8.5750]
_cell_length_c [8.5736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg30SbO32]
_chemical_formula_sum '[Li1 Mg30 Sb1 O32]'
_cell_volume [630.4183]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2460 0.2477 1
Mg Mg2 8 0.2426 0.5000 0.2557 1
Mg Mg3 4 0.2401 0.2401 0.0000 1
Mg Mg4 4 0.2484 0.2484 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Sb Sb9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2512 0.2512 0.2491 1
O O11 4 0.0000 0.2514 0.5000 1
O O12 4 0.0000 0.2554 0.0000 1
O O13 4 0.0000 0.5000 0.2529 1
O O14 4 0.2386 0.5000 0.0000 1
O O15 4 0.2490 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2570 1
O O17 2 0.5000 0.5000 0.2628 1
] | 2.883 | 0.04 | 0.5388 | 0.0456 |
MP | ErFeC6(N3O2)2 | data_[Er2Fe2C12N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3438]
_cell_length_b [13.3655]
_cell_length_c [7.4919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErFeC6(N3O2)2]
_chemical_formula_sum '[Er2 Fe2 C12 N12 O8]'
_cell_volume [641.3646]
_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
[
Er Er0 2 0.3265 0.7500 0.6566 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1098 0.5905 0.8731 1
C C3 4 0.1116 0.5882 0.2360 1
C C4 4 0.2569 0.0779 0.1334 1
N N5 4 0.1767 0.6434 0.7949 1
N N6 4 0.1776 0.6415 0.3779 1
N N7 4 0.4029 0.1308 0.2082 1
O O8 4 0.3542 0.1738 0.6729 1
O O9 2 0.4029 0.2500 0.5580 1
O O10 2 0.4182 0.2500 0.8368 1
] | 1.74 | 1.17 | 0.4248 | 0.4965 |
MP | LiCoOF2 | data_[Li4Co4O4F8]
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 [Cc]
_cell_length_a [8.6060]
_cell_length_b [5.2885]
_cell_length_c [5.6873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCoOF2]
_chemical_formula_sum '[Li4 Co4 O4 F8]'
_cell_volume [210.3019]
_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 0.1895 0.2702 0.8431 1
Co Co1 4 0.4816 0.2563 0.7118 1
O O2 4 0.2385 0.3641 0.4833 1
F F3 4 0.0699 0.0694 0.9857 1
F F4 4 0.4329 0.0910 0.0070 1
] | 0.221 | 0.117 | 0.1163 | 0.1046 |
MP | N2 | data_[N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [9.7096]
_cell_length_b [4.2398]
_cell_length_c [9.4602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N16]'
_cell_volume [389.4452]
_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
[
N N0 4 0.0000 0.1119 0.3851 1
N N1 4 0.1223 0.0000 0.0000 1
N N2 4 0.2500 0.4669 0.7500 1
N N3 2 0.0000 0.0000 0.0000 1
N N4 2 0.0000 0.0000 0.5000 1
] | 0.272 | 2.177 | 0.1351 | 0.6838 |
MP | LiVF3 | data_[Li4V4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4558]
_cell_length_b [7.8343]
_cell_length_c [5.3667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiVF3]
_chemical_formula_sum '[Li4 V4 F12]'
_cell_volume [229.3844]
_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 0.0156 0.2500 0.0129 1
V V1 4 0.0000 0.0000 0.5000 1
F F2 8 0.1663 0.5745 0.1624 1
F F3 4 0.0937 0.7500 0.6368 1
] | 2.624 | 0.036 | 0.5168 | 0.042 |
MP | Sm2Mn3(SbS3)4 | data_[Sm4Mn6Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9689]
_cell_length_b [3.8690]
_cell_length_c [14.8916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Mn3(SbS3)4]
_chemical_formula_sum '[Sm4 Mn6 Sb8 S24]'
_cell_volume [924.7202]
_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
[
Sm Sm0 4 0.2408 0.0000 0.1373 1
Mn Mn1 4 0.1984 0.0000 0.3782 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Sb Sb3 4 0.0408 0.5000 0.8163 1
Sb Sb4 4 0.1066 0.0000 0.5483 1
S S5 4 0.0573 0.0000 0.1976 1
S S6 4 0.0902 0.5000 0.6527 1
S S7 4 0.1020 0.5000 0.0233 1
S S8 4 0.1583 0.5000 0.4538 1
S S9 4 0.1704 0.0000 0.8980 1
S S10 4 0.2423 0.5000 0.2903 1
] | 0.14 | 0.029 | 0.0831 | 0.0354 |
MP | K2Ge2Pb2O7 | data_[K2Ge2Pb2O7]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.8856]
_cell_length_b [5.8856]
_cell_length_c [8.1086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K2Ge2Pb2O7]
_chemical_formula_sum '[K2 Ge2 Pb2 O7]'
_cell_volume [243.2544]
_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 2 0.3333 0.6667 0.0796 1
Ge Ge1 2 0.0000 0.0000 0.2774 1
Pb Pb2 2 0.3333 0.6667 0.6182 1
O O3 6 0.1484 0.3284 0.7910 1
O O4 1 0.0000 0.0000 0.5000 1
] | 3.165 | 0.0 | 0.561 | 0.0 |
MP | KTa(AgSe2)2 | data_[K4Ta4Ag8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.3758]
_cell_length_b [19.9090]
_cell_length_c [6.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [KTa(AgSe2)2]
_chemical_formula_sum '[K4 Ta4 Ag8 Se16]'
_cell_volume [1027.9372]
_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 0.2500 0.1842 0.6378 1
Ta Ta1 4 0.2500 0.3873 0.9099 1
Ag Ag2 4 0.0000 0.0000 0.3736 1
Ag Ag3 4 0.2500 0.3854 0.4101 1
Se Se4 8 0.0064 0.3806 0.6873 1
Se Se5 4 0.2500 0.2856 0.1250 1
Se Se6 4 0.2500 0.4900 0.1409 1
] | 1.748 | 0.0 | 0.4258 | 0.0 |
MP | K2InH2Cl5O | data_[K8In4H8Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1554]
_cell_length_b [10.0558]
_cell_length_c [7.3449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2InH2Cl5O]
_chemical_formula_sum '[K8 In4 H8 Cl20 O4]'
_cell_volume [1045.5057]
_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 0.1475 0.5003 0.6410 1
In In1 4 0.1134 0.7500 0.1868 1
H H2 8 0.0472 0.1702 0.0429 1
Cl Cl3 8 0.1060 0.0014 0.1846 1
Cl Cl4 4 0.0024 0.7500 0.4583 1
Cl Cl5 4 0.2178 0.7500 0.9100 1
Cl Cl6 4 0.2440 0.2500 0.8948 1
O O7 4 0.0120 0.2500 0.0036 1
] | 3.661 | 0.0 | 0.5961 | 0.0 |
MP | CrAgO4 | data_[Cr4Ag4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [5.8121]
_cell_length_b [8.8090]
_cell_length_c [8.6102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrAgO4]
_chemical_formula_sum '[Cr4 Ag4 O16]'
_cell_volume [394.0217]
_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 0.0899 0.5440 0.2843 1
Ag Ag1 4 0.3611 0.2085 0.6010 1
O O2 4 0.0331 0.5723 0.4764 1
O O3 4 0.1862 0.0315 0.3924 1
O O4 4 0.2458 0.6969 0.2804 1
O O5 4 0.2654 0.1104 0.8153 1
] | 1.437 | 0.404 | 0.3848 | 0.2565 |
MP | RbFeBP2HO9 | data_[Rb4Fe4B4P8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
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 [9.5224]
_cell_length_b [8.4981]
_cell_length_c [9.8368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbFeBP2HO9]
_chemical_formula_sum '[Rb4 Fe4 B4 P8 H4 O36]'
_cell_volume [778.6705]
_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 0.1948 0.1005 0.0645 1
Fe Fe1 4 0.2062 0.6572 0.9309 1
B B2 4 0.3364 0.0575 0.6938 1
P P3 4 0.0762 0.5621 0.2072 1
P P4 4 0.4207 0.7408 0.7167 1
H H5 4 0.4008 0.0787 0.5059 1
O O6 4 0.0729 0.5116 0.8080 1
O O7 4 0.0913 0.6642 0.0819 1
O O8 4 0.1053 0.6541 0.3463 1
O O9 4 0.1921 0.0751 0.7256 1
O O10 4 0.3145 0.0518 0.5394 1
O O11 4 0.3438 0.6331 0.8030 1
O O12 4 0.3651 0.7201 0.5603 1
O O13 4 0.4138 0.2027 0.7471 1
O O14 4 0.4142 0.5825 0.2613 1
] | 2.744 | 0.0 | 0.5272 | 0.0 |
MP | Na3MoO4 | data_[Na6Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.4659]
_cell_length_b [6.2168]
_cell_length_c [5.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3MoO4]
_chemical_formula_sum '[Na6 Mo2 O8]'
_cell_volume [262.8984]
_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
[
Na Na0 4 0.2442 0.1718 0.0042 1
Na Na1 2 0.0000 0.3408 0.4997 1
Mo Mo2 2 0.0000 0.6752 0.0145 1
O O3 4 0.2154 0.8046 0.9202 1
O O4 2 0.0000 0.3901 0.9056 1
O O5 2 0.0000 0.6920 0.3444 1
] | 1.371 | 0.016 | 0.3753 | 0.0221 |
MP | H4NClO | data_[H16N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9992]
_cell_length_b [6.0840]
_cell_length_c [7.7786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4NClO]
_chemical_formula_sum '[H16 N4 Cl4 O4]'
_cell_volume [282.1852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0850 0.6803 0.6325 1
H H1 4 0.2167 0.5361 0.8568 1
H H2 4 0.2584 0.5161 0.3127 1
H H3 4 0.3753 0.6562 0.7744 1
N N4 4 0.2276 0.6698 0.7772 1
Cl Cl5 4 0.2593 0.1803 0.6012 1
O O6 4 0.2397 0.6407 0.3889 1
] | 5.481 | 0.206 | 0.6962 | 0.1594 |
MP | Li2Th(AsO4)2 | data_[Li8Th4As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Th 1.3000 1.8000 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2336]
_cell_length_b [14.0423]
_cell_length_c [5.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Th(AsO4)2]
_chemical_formula_sum '[Li8 Th4 As8 O32]'
_cell_volume [709.1335]
_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 0.1038 0.2494 0.4145 1
Li Li1 4 0.2276 0.0643 0.7101 1
Th Th2 4 0.3809 0.6357 0.5662 1
As As3 4 0.1462 0.6261 0.9058 1
As As4 4 0.3698 0.1328 0.2721 1
O O5 4 0.0398 0.1523 0.6391 1
O O6 4 0.1892 0.5553 0.6898 1
O O7 4 0.1958 0.1803 0.2044 1
O O8 4 0.2235 0.5757 0.1888 1
O O9 4 0.2435 0.7271 0.8541 1
O O10 4 0.3935 0.0543 0.0474 1
O O11 4 0.4214 0.0921 0.5683 1
O O12 4 0.4993 0.7155 0.2760 1
] | 3.949 | 0.0 | 0.6146 | 0.0 |
MP | Li2TlIn | data_[Li4Tl2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.6273]
_cell_length_b [11.8747]
_cell_length_c [16.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2TlIn]
_chemical_formula_sum '[Li4 Tl2 In2]'
_cell_volume [2295.8833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2496 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
In In2 2 0.0000 0.0000 0.0000 1
] | 0.067 | 1.264 | 0.0473 | 0.5181 |
MP | As3Pb5ClO9 | data_[As6Pb10Cl2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [P6_3]
_cell_length_a [10.7928]
_cell_length_b [10.7928]
_cell_length_c [7.3686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [As3Pb5ClO9]
_chemical_formula_sum '[As6 Pb10 Cl2 O18]'
_cell_volume [743.3277]
_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
[
As As0 6 0.0463 0.6961 0.7646 1
Pb Pb1 6 0.0623 0.6877 0.2505 1
Pb Pb2 2 0.0000 0.0000 0.0201 1
Pb Pb3 2 0.3333 0.6667 0.6402 1
Cl Cl4 2 0.3333 0.6667 0.2444 1
O O5 6 0.0349 0.1925 0.2224 1
O O6 6 0.0686 0.6304 0.5499 1
O O7 6 0.1792 0.4116 0.7977 1
] | 2.02 | 0.087 | 0.4573 | 0.0835 |
MP | KCaBr3 | data_[K4Ca4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3094]
_cell_length_b [14.4246]
_cell_length_c [10.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KCaBr3]
_chemical_formula_sum '[K4 Ca4 Br12]'
_cell_volume [674.8793]
_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 0.2561 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Br Br2 8 0.0000 0.3682 0.5554 1
Br Br3 4 0.0000 0.0707 0.7500 1
] | 4.405 | 0.0 | 0.6416 | 0.0 |
MP | ReH3O5 | data_[Re2H6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4588]
_cell_length_b [5.7782]
_cell_length_c [7.5868]
_cell_angle_alpha [68.4574]
_cell_angle_beta [72.0778]
_cell_angle_gamma [89.9060]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ReH3O5]
_chemical_formula_sum '[Re2 H6 O10]'
_cell_volume [210.1047]
_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
[
Re Re0 1 0.1336 0.8770 0.2538 1
Re Re1 1 0.8886 0.1171 0.7488 1
H H2 1 0.2468 0.6196 0.8562 1
H H3 1 0.3713 0.4797 0.7017 1
H H4 1 0.4467 0.7781 0.6324 1
H H5 1 0.4918 0.5272 0.1850 1
H H6 1 0.5369 0.2588 0.3599 1
H H7 1 0.7381 0.3550 0.1312 1
O O8 1 0.0865 0.1677 0.0907 1
O O9 1 0.1867 0.3129 0.6074 1
O O10 1 0.2916 0.9288 0.4086 1
O O11 1 0.3230 0.7062 0.1196 1
O O12 1 0.4054 0.6142 0.7491 1
O O13 1 0.6250 0.4072 0.2365 1
O O14 1 0.6945 0.2457 0.9109 1
O O15 1 0.7181 0.0899 0.5931 1
O O16 1 0.8335 0.7052 0.4035 1
O O17 1 0.9473 0.8181 0.8887 1
] | 3.755 | 0.028 | 0.6023 | 0.0345 |
MP | Li4ZrF8 | data_[Li16Zr4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7384]
_cell_length_b [9.7469]
_cell_length_c [5.7579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4ZrF8]
_chemical_formula_sum '[Li16 Zr4 F32]'
_cell_volume [546.5339]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1029 0.5809 0.1301 1
Li Li1 8 0.1306 0.5585 0.6187 1
Zr Zr2 4 0.1344 0.2500 0.3702 1
F F3 8 0.0196 0.1163 0.1468 1
F F4 8 0.0225 0.1212 0.6017 1
F F5 8 0.2343 0.0369 0.3718 1
F F6 4 0.2120 0.7500 0.1187 1
F F7 4 0.2142 0.7500 0.6202 1
] | 5.968 | 0.0 | 0.7177 | 0.0 |
MP | Ba4LiCu(CO5)2 | data_[Ba8Li2Cu2C4O20]
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
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.8366]
_cell_length_b [5.8366]
_cell_length_c [15.5219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ba4LiCu(CO5)2]
_chemical_formula_sum '[Ba8 Li2 Cu2 C4 O20]'
_cell_volume [528.7699]
_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 8 0.0000 0.5000 0.1175 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0000 0.0000 0.2716 1
O O4 8 0.1376 0.1376 0.7685 1
O O5 8 0.2279 0.2279 0.0019 1
O O6 4 0.0000 0.0000 0.3565 1
] | 0.542 | 0.0 | 0.2161 | 0.0 |
MP | AlAgSnSe4 | data_[Al2Ag2Sn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [6.0562]
_cell_length_b [6.0562]
_cell_length_c [10.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AlAgSnSe4]
_chemical_formula_sum '[Al2 Ag2 Sn2 Se8]'
_cell_volume [396.5745]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.0000 0.5000 0.2500 1
Sn Sn2 2 0.0000 0.5000 0.7500 1
Se Se3 8 0.2407 0.7452 0.6079 1
] | 1.107 | 0.0 | 0.3337 | 0.0 |
MP | SbP(Cl2F3)2 | data_[Sb2P2Cl8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.7161]
_cell_length_b [8.7161]
_cell_length_c [6.9434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [SbP(Cl2F3)2]
_chemical_formula_sum '[Sb2 P2 Cl8 F12]'
_cell_volume [527.4939]
_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
[
Sb Sb0 2 0.0000 0.5000 0.1467 1
P P1 2 0.0000 0.0000 0.5000 1
Cl Cl2 8 0.0469 0.1770 0.6624 1
F F3 8 0.0698 0.2908 0.1465 1
F F4 2 0.0000 0.5000 0.4232 1
F F5 2 0.0000 0.5000 0.8688 1
] | 4.487 | 0.096 | 0.6461 | 0.09 |
MP | Tl2Te3O7 | data_[Tl4Te6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9675]
_cell_length_b [7.6299]
_cell_length_c [10.3533]
_cell_angle_alpha [93.0002]
_cell_angle_beta [109.1438]
_cell_angle_gamma [111.9284]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2Te3O7]
_chemical_formula_sum '[Tl4 Te6 O14]'
_cell_volume [472.6482]
_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
[
Tl Tl0 2 0.1132 0.8544 0.1697 1
Tl Tl1 2 0.2955 0.0405 0.5660 1
Te Te2 2 0.1354 0.3522 0.2377 1
Te Te3 2 0.2596 0.5062 0.6647 1
Te Te4 2 0.4877 0.2091 0.9896 1
O O5 2 0.0569 0.4699 0.3709 1
O O6 2 0.1091 0.2390 0.6335 1
O O7 2 0.1684 0.1506 0.3244 1
O O8 2 0.2355 0.1563 0.0350 1
O O9 2 0.3222 0.5345 0.8655 1
O O10 2 0.3501 0.9048 0.8771 1
O O11 2 0.4428 0.5398 0.3083 1
] | 2.81 | 0.002 | 0.5328 | 0.0042 |
MP | SmTiNbBi2O9 | data_[Sm2Ti2Nb2Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4404]
_cell_length_b [5.4889]
_cell_length_c [12.9324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SmTiNbBi2O9]
_chemical_formula_sum '[Sm2 Ti2 Nb2 Bi4 O18]'
_cell_volume [378.0500]
_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
[
Sm Sm0 2 0.2425 0.9823 0.9999 1
Ti Ti1 2 0.3355 0.5182 0.1717 1
Nb Nb2 2 0.1758 0.5228 0.8292 1
Bi Bi3 2 0.0218 0.9847 0.6026 1
Bi Bi4 2 0.4270 0.9829 0.3988 1
O O5 2 0.0218 0.7538 0.1227 1
O O6 2 0.0228 0.5292 0.6842 1
O O7 2 0.1007 0.2559 0.1224 1
O O8 2 0.2470 0.7456 0.5019 1
O O9 2 0.2563 0.2472 0.5018 1
O O10 2 0.3295 0.5283 0.3103 1
O O11 2 0.3341 0.5601 0.9988 1
O O12 2 0.3584 0.8480 0.8273 1
O O13 2 0.4766 0.3420 0.8270 1
] | 2.722 | 0.01 | 0.5253 | 0.0152 |
MP | LiNiPO4 | data_[Li4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.2878]
_cell_length_b [14.2917]
_cell_length_c [4.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li4 Ni4 P4 O16]'
_cell_volume [292.0323]
_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 0.2482 0.7500 1
Ni Ni1 4 0.0000 0.0631 0.2500 1
P P2 4 0.0000 0.3899 0.2500 1
O O3 8 0.1856 0.3298 0.0333 1
O O4 8 0.2408 0.4507 0.4110 1
] | 3.423 | 0.067 | 0.5798 | 0.0682 |
MP | Li5Mn5(CoO6)2 | data_[Li10Mn10Co4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2292]
_cell_length_b [8.8988]
_cell_length_c [9.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Mn5(CoO6)2]
_chemical_formula_sum '[Li10 Mn10 Co4 O24]'
_cell_volume [452.2795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2387 0.9151 0.7418 1
Li Li1 4 0.2452 0.5881 0.7441 1
Li Li2 2 0.0000 0.0813 0.5000 1
Mn Mn3 4 0.2413 0.2455 0.7424 1
Mn Mn4 2 0.0000 0.4181 0.5000 1
Mn Mn5 2 0.0000 0.5821 0.0000 1
Mn Mn6 2 0.0000 0.9225 0.0000 1
Co Co7 2 0.0000 0.2511 0.0000 1
Co Co8 2 0.0000 0.7453 0.5000 1
O O9 4 0.0912 0.7420 0.8701 1
O O10 4 0.1035 0.2606 0.3757 1
O O11 4 0.1136 0.0931 0.8669 1
O O12 4 0.1139 0.5807 0.3886 1
O O13 4 0.1194 0.4228 0.8844 1
O O14 4 0.1486 0.9009 0.3874 1
] | 0.522 | 0.044 | 0.2109 | 0.0492 |
MP | NbP(Cl3O)2 | data_[Nb16P16Cl96O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
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 [P2_1/c]
_cell_length_a [17.5961]
_cell_length_b [17.7339]
_cell_length_c [15.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbP(Cl3O)2]
_chemical_formula_sum '[Nb16 P16 Cl96 O32]'
_cell_volume [4708.7381]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0485 0.0686 0.8475 1
Nb Nb1 4 0.1490 0.5134 0.5632 1
Nb Nb2 4 0.3499 0.5061 0.0411 1
Nb Nb3 4 0.4645 0.1097 0.3728 1
P P4 4 0.0644 0.6834 0.8186 1
P P5 4 0.1808 0.1109 0.4635 1
P P6 4 0.3385 0.0382 0.9784 1
P P7 4 0.3977 0.7324 0.2375 1
Cl Cl8 4 0.0077 0.2368 0.1479 1
Cl Cl9 4 0.0217 0.1878 0.9099 1
Cl Cl10 4 0.0403 0.5404 0.2582 1
Cl Cl11 4 0.0886 0.0730 0.5212 1
Cl Cl12 4 0.1193 0.6522 0.9312 1
Cl Cl13 4 0.1415 0.7360 0.7490 1
Cl Cl14 4 0.1500 0.1223 0.3363 1
Cl Cl15 4 0.1517 0.1158 0.1069 1
Cl Cl16 4 0.1523 0.1175 0.7755 1
Cl Cl17 4 0.1710 0.6274 0.4868 1
Cl Cl18 4 0.1987 0.2143 0.5102 1
Cl Cl19 4 0.2332 0.5455 0.6823 1
Cl Cl20 4 0.2613 0.5609 0.1336 1
Cl Cl21 4 0.3191 0.5897 0.9234 1
Cl Cl22 4 0.3231 0.7359 0.6411 1
Cl Cl23 4 0.3356 0.7080 0.3404 1
Cl Cl24 4 0.3606 0.0588 0.8534 1
Cl Cl25 4 0.3626 0.1040 0.6302 1
Cl Cl26 4 0.3733 0.1871 0.2993 1
Cl Cl27 4 0.3790 0.1260 0.0475 1
Cl Cl28 4 0.4037 0.5498 0.5151 1
Cl Cl29 4 0.4559 0.6754 0.7705 1
Cl Cl30 4 0.4624 0.0220 0.2548 1
Cl Cl31 4 0.4983 0.7073 0.0264 1
O O32 4 0.0280 0.6177 0.7725 1
O O33 4 0.0609 0.5396 0.6118 1
O O34 4 0.0985 0.0274 0.9438 1
O O35 4 0.2465 0.0593 0.4783 1
O O36 4 0.2566 0.0237 0.9900 1
O O37 4 0.4044 0.0585 0.4460 1
O O38 4 0.4345 0.5548 0.0836 1
O O39 4 0.4461 0.6675 0.2143 1
] | 2.673 | 0.026 | 0.5211 | 0.0325 |
MP | La4PClO8 | data_[La32P8Cl8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [P2_1/c]
_cell_length_a [11.1072]
_cell_length_b [11.8084]
_cell_length_c [14.7785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La4PClO8]
_chemical_formula_sum '[La32 P8 Cl8 O64]'
_cell_volume [1882.0189]
_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
[
La La0 4 0.0820 0.0024 0.3857 1
La La1 4 0.0915 0.5002 0.3659 1
La La2 4 0.1595 0.7360 0.7405 1
La La3 4 0.1679 0.2391 0.2358 1
La La4 4 0.3236 0.7365 0.4906 1
La La5 4 0.3289 0.2477 0.9986 1
La La6 4 0.4225 0.5005 0.8734 1
La La7 4 0.4280 0.0042 0.8658 1
P P8 4 0.0016 0.7377 0.0003 1
P P9 4 0.2681 0.0163 0.1331 1
Cl Cl10 4 0.3369 0.0724 0.6597 1
Cl Cl11 4 0.4281 0.6964 0.1970 1
O O12 4 0.0087 0.6275 0.2374 1
O O13 4 0.0092 0.1905 0.9141 1
O O14 4 0.0111 0.1236 0.7291 1
O O15 4 0.0716 0.6238 0.0348 1
O O16 4 0.0750 0.6977 0.4398 1
O O17 4 0.1296 0.2072 0.5577 1
O O18 4 0.1480 0.0063 0.1684 1
O O19 4 0.2497 0.5249 0.5312 1
O O20 4 0.2507 0.6260 0.8738 1
O O21 4 0.2511 0.1206 0.3748 1
O O22 4 0.2631 0.1314 0.8604 1
O O23 4 0.2644 0.6250 0.3517 1
O O24 4 0.3120 0.1420 0.1423 1
O O25 4 0.3738 0.5538 0.6978 1
O O26 4 0.4971 0.6276 0.9967 1
O O27 4 0.4985 0.6232 0.4968 1
] | 4.295 | 0.012 | 0.6353 | 0.0176 |
MP | CaGd2BeO5 | data_[Ca4Gd8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.3673]
_cell_length_b [6.4274]
_cell_length_c [7.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CaGd2BeO5]
_chemical_formula_sum '[Ca4 Gd8 Be4 O20]'
_cell_volume [425.0647]
_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 0.1764 0.9195 0.9817 1
Gd Gd1 4 0.0219 0.4037 0.7458 1
Gd Gd2 4 0.1735 0.9282 0.5279 1
Be Be3 4 0.1032 0.1941 0.2485 1
O O4 4 0.0097 0.9795 0.2500 1
O O5 4 0.0725 0.3167 0.0546 1
O O6 4 0.0726 0.3078 0.4449 1
O O7 4 0.2211 0.6390 0.7491 1
O O8 4 0.2230 0.6643 0.2474 1
] | 2.581 | 0.039 | 0.5129 | 0.0447 |
MP | CsTiCu3Se4 | data_[Cs2Ti2Cu6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8254]
_cell_length_b [7.8548]
_cell_length_c [10.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTiCu3Se4]
_chemical_formula_sum '[Cs2 Ti2 Cu6 Se8]'
_cell_volume [456.5418]
_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 0.1996 0.2500 0.3780 1
Ti Ti1 2 0.1466 0.2500 0.7947 1
Cu Cu2 4 0.2800 0.5058 0.0021 1
Cu Cu3 2 0.3496 0.7500 0.1997 1
Se Se4 4 0.3869 0.5031 0.7892 1
Se Se5 2 0.0210 0.2500 0.0031 1
Se Se6 2 0.1920 0.7500 0.3938 1
] | 1.251 | 0.0 | 0.3572 | 0.0 |
MP | VH12SO11 | data_[V2H24S2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2255]
_cell_length_b [7.5612]
_cell_length_c [10.2512]
_cell_angle_alpha [91.5432]
_cell_angle_beta [101.3596]
_cell_angle_gamma [95.9409]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH12SO11]
_chemical_formula_sum '[V2 H24 S2 O22]'
_cell_volume [470.0018]
_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 2 0.0703 0.2686 0.2820 1
H H1 2 0.0116 0.0475 0.8498 1
H H2 2 0.1254 0.4305 0.6970 1
H H3 2 0.1320 0.6175 0.3808 1
H H4 2 0.1750 0.3090 0.0295 1
H H5 2 0.1931 0.5067 0.0910 1
H H6 2 0.2296 0.8753 0.4911 1
H H7 2 0.2586 0.9944 0.1912 1
H H8 2 0.2944 0.7443 0.9126 1
H H9 2 0.3443 0.8749 0.7955 1
H H10 2 0.3953 0.8561 0.3895 1
H H11 2 0.4822 0.4427 0.3109 1
H H12 2 0.4999 0.2891 0.4220 1
S S13 2 0.4365 0.2330 0.8298 1
O O14 2 0.0231 0.5245 0.3267 1
O O15 2 0.0340 0.1663 0.4167 1
O O16 2 0.1161 0.0472 0.1725 1
O O17 2 0.1268 0.3828 0.0973 1
O O18 2 0.2527 0.1819 0.8988 1
O O19 2 0.2553 0.7648 0.8149 1
O O20 2 0.3236 0.7955 0.4571 1
O O21 2 0.3596 0.6996 0.0723 1
O O22 2 0.3763 0.3708 0.7319 1
O O23 2 0.4020 0.3393 0.3456 1
O O24 2 0.4835 0.0701 0.7549 1
] | 3.072 | 0.008 | 0.5539 | 0.0128 |
MP | YBi2BrO4 | data_[Y1Bi2Br1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9197]
_cell_length_b [3.9197]
_cell_length_c [9.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YBi2BrO4]
_chemical_formula_sum '[Y1 Bi2 Br1 O4]'
_cell_volume [143.5245]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2687 1
Br Br2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1487 1
] | 1.34 | 0.0 | 0.3707 | 0.0 |
MP | NaMn2V3(PbO6)2 | data_[Na8Mn16V24Pb16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.1262]
_cell_length_b [13.1262]
_cell_length_c [12.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NaMn2V3(PbO6)2]
_chemical_formula_sum '[Na8 Mn16 V24 Pb16 O96]'
_cell_volume [2233.9772]
_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
[
Na Na0 8 0.0000 0.0000 0.2500 1
Mn Mn1 16 0.0000 0.2500 0.1250 1
V V2 16 0.1252 0.7500 0.3750 1
V V3 8 0.0000 0.0000 0.0000 1
Pb Pb4 16 0.1223 0.2500 0.3750 1
O O5 32 0.0424 0.7032 0.4694 1
O O6 32 0.0473 0.0950 0.0829 1
O O7 32 0.1560 0.2090 0.5775 1
] | 2.143 | 0.0 | 0.4705 | 0.0 |
MP | Sr2Li7CuN4 | data_[Sr4Li14Cu2N8]
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
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7441]
_cell_length_b [3.8558]
_cell_length_c [27.2910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Sr2Li7CuN4]
_chemical_formula_sum '[Sr4 Li14 Cu2 N8]'
_cell_volume [393.9871]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.8752 1
Sr Sr1 2 0.0000 0.5000 0.1256 1
Li Li2 2 0.0000 0.0000 0.3037 1
Li Li3 2 0.0000 0.0000 0.4471 1
Li Li4 2 0.0000 0.0000 0.7720 1
Li Li5 2 0.0000 0.0000 0.9775 1
Li Li6 2 0.0000 0.5000 0.0202 1
Li Li7 2 0.0000 0.5000 0.2286 1
Li Li8 2 0.0000 0.5000 0.6966 1
Cu Cu9 2 0.0000 0.5000 0.5546 1
N N10 2 0.0000 0.0000 0.0567 1
N N11 2 0.0000 0.0000 0.6930 1
N N12 2 0.0000 0.5000 0.3070 1
N N13 2 0.0000 0.5000 0.9422 1
] | 0.568 | 0.0 | 0.2228 | 0.0 |
MP | Li6VCoP2(CO7)2 | data_[Li6V1Co1P2C2O14]
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
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0012]
_cell_length_b [6.5413]
_cell_length_c [8.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6VCoP2(CO7)2]
_chemical_formula_sum '[Li6 V1 Co1 P2 C2 O14]'
_cell_volume [276.2607]
_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 0.2659 0.2314 0.7236 1
Li Li1 2 0.7323 0.2724 0.2779 1
Li Li2 1 0.2067 0.5000 0.1059 1
Li Li3 1 0.7952 0.0000 0.8962 1
V V4 1 0.2087 0.0000 0.3272 1
Co Co5 1 0.7884 0.5000 0.6704 1
P P6 1 0.2658 0.5000 0.4125 1
P P7 1 0.7306 0.0000 0.5903 1
C C8 1 0.3283 0.0000 0.0361 1
C C9 1 0.6783 0.5000 0.9603 1
O O10 2 0.1605 0.3168 0.3065 1
O O11 2 0.8375 0.1861 0.6942 1
O O12 1 0.0796 0.0000 0.0666 1
O O13 1 0.1617 0.5000 0.5765 1
O O14 1 0.3930 0.0000 0.8929 1
O O15 1 0.4163 0.0000 0.5694 1
O O16 1 0.4966 0.5000 0.8368 1
O O17 1 0.5132 0.0000 0.1577 1
O O18 1 0.5808 0.5000 0.4362 1
O O19 1 0.6074 0.5000 0.1028 1
O O20 1 0.8299 0.0000 0.4251 1
O O21 1 0.9275 0.5000 0.9328 1
] | 0.908 | 0.056 | 0.2976 | 0.0594 |
MP | Mo3(PO4)4 | data_[Mo6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [8.7888]
_cell_length_b [5.1570]
_cell_length_c [15.5127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo3(PO4)4]
_chemical_formula_sum '[Mo6 P8 O32]'
_cell_volume [617.0083]
_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
[
Mo Mo0 4 0.1967 0.5302 0.7016 1
Mo Mo1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0732 0.5050 0.8847 1
P P3 4 0.4618 0.5009 0.3461 1
O O4 4 0.0004 0.2342 0.8939 1
O O5 4 0.0464 0.2196 0.6179 1
O O6 4 0.0941 0.5051 0.7914 1
O O7 4 0.2542 0.5236 0.9770 1
O O8 4 0.3237 0.6100 0.2485 1
O O9 4 0.3560 0.0271 0.1459 1
O O10 4 0.4161 0.2101 0.3555 1
O O11 4 0.4662 0.6610 0.4310 1
] | 1.666 | 0.046 | 0.4156 | 0.0509 |
MP | Li7Mn(OF)3 | data_[Li14Mn2O6F6]
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 [5.5196]
_cell_length_b [6.0751]
_cell_length_c [9.7756]
_cell_angle_alpha [75.2692]
_cell_angle_beta [87.0253]
_cell_angle_gamma [63.0282]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn(OF)3]
_chemical_formula_sum '[Li14 Mn2 O6 F6]'
_cell_volume [281.7717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0115 0.3573 0.1149 1
Li Li1 1 0.0526 0.6032 0.5564 1
Li Li2 1 0.0864 0.9407 0.6838 1
Li Li3 1 0.4372 0.0907 0.7929 1
Li Li4 1 0.4675 0.3487 0.9420 1
Li Li5 1 0.4709 0.3668 0.2534 1
Li Li6 1 0.5032 0.6442 0.3973 1
Li Li7 1 0.5458 0.9993 0.1796 1
Li Li8 1 0.5487 0.6527 0.0486 1
Li Li9 1 0.9481 0.3672 0.7610 1
Li Li10 1 0.9713 0.3546 0.4484 1
Li Li11 1 0.9819 0.0344 0.3264 1
Li Li12 1 0.9962 0.6315 0.9004 1
Li Li13 1 0.9966 0.6322 0.2463 1
Mn Mn14 1 0.4783 0.0268 0.4901 1
Mn Mn15 1 0.9824 0.0165 0.0086 1
O O16 1 0.1819 0.2477 0.9406 1
O O17 1 0.1942 0.2207 0.6220 1
O O18 1 0.2083 0.2446 0.2977 1
O O19 1 0.7001 0.2684 0.1149 1
O O20 1 0.7799 0.7523 0.3953 1
O O21 1 0.8275 0.7484 0.0602 1
F F22 1 0.2403 0.7935 0.5174 1
F F23 1 0.3017 0.7363 0.2179 1
F F24 1 0.3021 0.7245 0.8788 1
F F25 1 0.6825 0.2821 0.4259 1
F F26 1 0.7169 0.2063 0.8012 1
F F27 1 0.8569 0.7379 0.7107 1
] | 2.835 | 0.279 | 0.5349 | 0.1983 |
MP | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.0837]
_cell_length_b [7.0418]
_cell_length_c [5.0665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [181.3710]
_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 0.0454 0.6248 0.9996 1
O O1 4 0.0158 0.5521 0.3029 1
O O2 4 0.1561 0.1992 0.4475 1
] | 5.66 | 0.007 | 0.7043 | 0.0115 |
MP | CaBeB2O5 | data_[Ca4Be4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2227]
_cell_length_b [3.7939]
_cell_length_c [17.3601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBeB2O5]
_chemical_formula_sum '[Ca4 Be4 B8 O20]'
_cell_volume [339.0670]
_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 0.2742 0.6179 0.0743 1
Be Be1 4 0.3944 0.7346 0.2889 1
B B2 4 0.0966 0.2483 0.7129 1
B B3 4 0.2046 0.0274 0.9045 1
O O4 4 0.0410 0.0957 0.1329 1
O O5 4 0.1278 0.5217 0.7758 1
O O6 4 0.2094 0.2409 0.9677 1
O O7 4 0.3404 0.0529 0.7178 1
O O8 4 0.4251 0.5738 0.3763 1
] | 5.693 | 0.004 | 0.7058 | 0.0073 |
MP | Ca2ZnPb | data_[Ca4Zn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.4904]
_cell_length_b [13.3390]
_cell_length_c [18.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2ZnPb]
_chemical_formula_sum '[Ca4 Zn2 Pb2]'
_cell_volume [3141.8331]
_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 4 0.2422 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.005 | 1.655 | 0.0061 | 0.5974 |
MP | Er3Pb4F17 | data_[Er6Pb8F34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1516]
_cell_length_b [9.1530]
_cell_length_c [9.2029]
_cell_angle_alpha [72.9739]
_cell_angle_beta [73.2158]
_cell_angle_gamma [73.1522]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er3Pb4F17]
_chemical_formula_sum '[Er6 Pb8 F34]'
_cell_volume [687.7150]
_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
[
Er Er0 1 0.1607 0.4702 0.6076 1
Er Er1 1 0.3922 0.8394 0.5311 1
Er Er2 1 0.4751 0.6015 0.1774 1
Er Er3 1 0.5302 0.3929 0.8373 1
Er Er4 1 0.6055 0.1848 0.4661 1
Er Er5 1 0.8146 0.5258 0.3952 1
Pb Pb6 1 0.0356 0.8964 0.3103 1
Pb Pb7 1 0.0986 0.6937 0.9673 1
Pb Pb8 1 0.2603 0.2673 0.2642 1
Pb Pb9 1 0.3103 0.0371 0.9002 1
Pb Pb10 1 0.6890 0.9591 0.1064 1
Pb Pb11 1 0.7337 0.7398 0.7360 1
Pb Pb12 1 0.8972 0.3127 0.0415 1
Pb Pb13 1 0.9538 0.1065 0.6839 1
F F14 1 0.0018 0.9898 0.0092 1
F F15 1 0.0200 0.4530 0.1817 1
F F16 1 0.0387 0.3590 0.4925 1
F F17 1 0.0832 0.2552 0.7894 1
F F18 1 0.1381 0.1379 0.1369 1
F F19 1 0.1787 0.0212 0.4551 1
F F20 1 0.2109 0.9140 0.7448 1
F F21 1 0.2145 0.6983 0.5796 1
F F22 1 0.2589 0.7841 0.0918 1
F F23 1 0.2613 0.5418 0.3489 1
F F24 1 0.3038 0.4137 0.7849 1
F F25 1 0.3453 0.2644 0.5429 1
F F26 1 0.3551 0.4935 0.0421 1
F F27 1 0.4208 0.7944 0.2990 1
F F28 1 0.4514 0.1809 0.0193 1
F F29 1 0.4579 0.6519 0.7344 1
F F30 1 0.4899 0.0465 0.3591 1
F F31 1 0.5068 0.9639 0.6432 1
F F32 1 0.5445 0.8196 0.9817 1
F F33 1 0.5481 0.3380 0.2416 1
F F34 1 0.5586 0.4750 0.4466 1
F F35 1 0.5917 0.2079 0.7021 1
F F36 1 0.6415 0.5100 0.9562 1
F F37 1 0.6509 0.7435 0.4554 1
F F38 1 0.7196 0.5908 0.1793 1
F F39 1 0.7408 0.4505 0.6561 1
F F40 1 0.7445 0.2105 0.9178 1
F F41 1 0.7865 0.0842 0.2581 1
F F42 1 0.8156 0.9811 0.5492 1
F F43 1 0.8224 0.2779 0.4067 1
F F44 1 0.8605 0.8646 0.8623 1
F F45 1 0.9110 0.7404 0.2189 1
F F46 1 0.9527 0.6434 0.5111 1
F F47 1 0.9807 0.5477 0.8195 1
] | 5.074 | 0.0 | 0.6768 | 0.0 |
MP | RbNbS2O9 | data_[Rb4Nb4S8O36]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.6749]
_cell_length_b [5.2548]
_cell_length_c [9.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbNbS2O9]
_chemical_formula_sum '[Rb4 Nb4 S8 O36]'
_cell_volume [843.3393]
_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 0.0650 0.7500 0.6711 1
Nb Nb1 4 0.1903 0.2500 0.0793 1
S S2 4 0.0696 0.7500 0.1309 1
S S3 4 0.1951 0.2500 0.4772 1
O O4 8 0.1222 0.5231 0.1629 1
O O5 8 0.2231 0.0195 0.5638 1
O O6 4 0.0111 0.7500 0.2427 1
O O7 4 0.0466 0.7500 0.9788 1
O O8 4 0.1132 0.2500 0.4790 1
O O9 4 0.1596 0.2500 0.8984 1
O O10 4 0.2313 0.2500 0.3317 1
] | 2.781 | 0.0 | 0.5303 | 0.0 |
MP | Fe3O4 | data_[Fe12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2229]
_cell_length_b [5.9776]
_cell_length_c [5.1008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe12 O16]'
_cell_volume [298.8549]
_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 0.1426 0.2503 0.3182 1
Fe Fe1 2 0.1400 0.5000 0.8147 1
Fe Fe2 2 0.1463 0.0000 0.8245 1
Fe Fe3 2 0.3911 0.5000 0.3184 1
Fe Fe4 2 0.3939 0.0000 0.3293 1
O O5 4 0.0238 0.2319 0.5639 1
O O6 4 0.2610 0.2486 0.0823 1
O O7 2 0.0364 0.0000 0.1078 1
O O8 2 0.0377 0.5000 0.1200 1
O O9 2 0.2476 0.0000 0.5373 1
O O10 2 0.2511 0.5000 0.5234 1
] | 0.38 | 0.175 | 0.1706 | 0.1414 |
MP | LuSc(FeO3)2 | data_[Lu3Sc3Fe6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.9505]
_cell_length_b [5.9505]
_cell_length_c [11.6892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [LuSc(FeO3)2]
_chemical_formula_sum '[Lu3 Sc3 Fe6 O18]'
_cell_volume [358.4420]
_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
[
Lu Lu0 1 0.0000 0.0000 0.2335 1
Lu Lu1 1 0.0000 0.0000 0.7331 1
Lu Lu2 1 0.3333 0.6667 0.7332 1
Sc Sc3 1 0.3333 0.6667 0.2341 1
Sc Sc4 1 0.6667 0.3333 0.2730 1
Sc Sc5 1 0.6667 0.3333 0.7734 1
Fe Fe6 3 0.3357 0.0011 0.4989 1
Fe Fe7 3 0.3358 0.3349 0.0009 1
O O8 3 0.0182 0.6855 0.8343 1
O O9 3 0.0257 0.3403 0.3325 1
O O10 3 0.3672 0.3436 0.1694 1
O O11 3 0.3676 0.0347 0.6670 1
O O12 1 0.0000 0.0000 0.0235 1
O O13 1 0.0000 0.0000 0.5191 1
O O14 1 0.3333 0.6667 0.0192 1
O O15 1 0.3333 0.6667 0.5224 1
O O16 1 0.6667 0.3333 0.4704 1
O O17 1 0.6667 0.3333 0.9746 1
] | 1.061 | 0.038 | 0.3257 | 0.0438 |
MP | SrTiFe(PO4)3 | data_[Sr6Ti6Fe6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.5970]
_cell_length_b [8.5970]
_cell_length_c [22.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [SrTiFe(PO4)3]
_chemical_formula_sum '[Sr6 Ti6 Fe6 P18 O72]'
_cell_volume [1460.8469]
_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
[
Sr Sr0 6 0.0000 0.0000 0.4983 1
Ti Ti1 6 0.0000 0.0000 0.1493 1
Fe Fe2 6 0.0000 0.0000 0.3503 1
P P3 18 0.0477 0.6683 0.9173 1
O O4 18 0.0252 0.8333 0.9089 1
O O5 18 0.0341 0.2023 0.6948 1
O O6 18 0.1615 0.4574 0.4721 1
O O7 18 0.1705 0.4742 0.7576 1
] | 2.235 | 0.005 | 0.48 | 0.0088 |
MP | Li3MnF6 | data_[Li6Mn2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9068]
_cell_length_b [6.1129]
_cell_length_c [6.1721]
_cell_angle_alpha [90.9087]
_cell_angle_beta [90.1576]
_cell_angle_gamma [91.8048]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3MnF6]
_chemical_formula_sum '[Li6 Mn2 F12]'
_cell_volume [222.7181]
_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 0.0623 0.5567 0.2324 1
Li Li1 2 0.2477 0.0492 0.5422 1
Li Li2 2 0.4442 0.7395 0.9342 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
F F5 2 0.0717 0.9154 0.3045 1
F F6 2 0.0831 0.6942 0.9206 1
F F7 2 0.1996 0.4072 0.5519 1
F F8 2 0.2988 0.0796 0.9368 1
F F9 2 0.4050 0.5488 0.1944 1
F F10 2 0.4526 0.8090 0.6064 1
] | 1.371 | 0.023 | 0.3753 | 0.0295 |
MP | BaYFe2O5 | data_[Ba2Y2Fe4O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.9488]
_cell_length_b [3.9709]
_cell_length_c [7.7035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaYFe2O5]
_chemical_formula_sum '[Ba2 Y2 Fe4 O10]'
_cell_volume [243.1545]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Y Y1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.2500 0.5000 0.2597 1
Fe Fe3 2 0.2500 0.5000 0.7207 1
O O4 4 0.0059 0.5000 0.3149 1
O O5 2 0.2500 0.0000 0.3106 1
O O6 2 0.2500 0.0000 0.6780 1
O O7 2 0.2500 0.5000 0.0109 1
] | 0.466 | 0.046 | 0.1957 | 0.0509 |
MP | Ca2VN3 | data_[Ca16V8N24]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.6385]
_cell_length_b [10.4622]
_cell_length_c [11.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2VN3]
_chemical_formula_sum '[Ca16 V8 N24]'
_cell_volume [686.6253]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2266 0.3875 0.4228 1
Ca Ca1 8 0.2432 0.2971 0.8530 1
V V2 8 0.2334 0.0001 0.8377 1
N N3 8 0.1760 0.1633 0.3716 1
N N4 8 0.2149 0.4073 0.0376 1
N N5 4 0.0000 0.0883 0.7500 1
N N6 4 0.0000 0.4943 0.2500 1
] | 1.651 | 0.0 | 0.4137 | 0.0 |
MP | Ho2MgS4 | data_[Ho8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9431]
_cell_length_b [7.2566]
_cell_length_c [11.4102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2MgS4]
_chemical_formula_sum '[Ho8 Mg4 S16]'
_cell_volume [657.6814]
_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
[
Ho Ho0 4 0.0360 0.7500 0.6901 1
Ho Ho1 4 0.0747 0.2500 0.9783 1
Mg Mg2 4 0.1834 0.2500 0.5916 1
S S3 8 0.1277 0.5004 0.1560 1
S S4 4 0.1026 0.7500 0.4549 1
S S5 4 0.2187 0.7500 0.8887 1
] | 1.618 | 0.239 | 0.4094 | 0.1776 |
MP | CsP7 | data_[Cs4P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [9.5223]
_cell_length_b [9.8126]
_cell_length_c [9.7859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CsP7]
_chemical_formula_sum '[Cs4 P28]'
_cell_volume [914.3750]
_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 0.2131 0.2500 0.0000 1
P P1 8 0.1667 0.6313 0.1351 1
P P2 8 0.3898 0.6802 0.0904 1
P P3 4 0.0901 0.6843 0.7500 1
P P4 4 0.2529 0.5325 0.7500 1
P P5 4 0.4342 0.6638 0.7500 1
] | 1.277 | 0.0 | 0.3612 | 0.0 |
MP | CrH18I7N6 | data_[Cr2H36I14N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [C2/m]
_cell_length_a [15.9434]
_cell_length_b [8.0989]
_cell_length_c [10.0412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrH18I7N6]
_chemical_formula_sum '[Cr2 H36 I14 N12]'
_cell_volume [1088.4871]
_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
[
Cr Cr0 2 0.0000 0.5000 0.5000 1
H H1 8 0.0187 0.2626 0.3322 1
H H2 8 0.0795 0.2204 0.6608 1
H H3 8 0.0878 0.3586 0.7871 1
H H4 8 0.1636 0.3990 0.5095 1
H H5 4 0.1988 0.5000 0.6744 1
I I6 4 0.1026 0.5000 0.1292 1
I I7 4 0.1635 0.0000 0.5460 1
I I8 4 0.1872 0.0000 0.0089 1
I I9 2 0.0000 0.0000 0.0000 1
N N10 8 0.0415 0.3165 0.6727 1
N N11 4 0.1468 0.5000 0.5535 1
] | 1.421 | 0.023 | 0.3826 | 0.0295 |
MP | K2Cd2(SO4)3 | data_[K8Cd8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [10.3786]
_cell_length_b [10.4177]
_cell_length_c [10.4834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2Cd2(SO4)3]
_chemical_formula_sum '[K8 Cd8 S12 O48]'
_cell_volume [1133.4756]
_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 0.0799 0.4439 0.5626 1
K K1 4 0.2137 0.8125 0.3115 1
Cd Cd2 4 0.0554 0.5841 0.9066 1
Cd Cd3 4 0.1462 0.1765 0.1632 1
S S4 4 0.0347 0.7762 0.6209 1
S S5 4 0.1354 0.4975 0.2397 1
S S6 4 0.2479 0.8815 0.9674 1
O O7 4 0.0104 0.1750 0.7888 1
O O8 4 0.0350 0.9047 0.6844 1
O O9 4 0.0545 0.2797 0.9892 1
O O10 4 0.0592 0.5925 0.3157 1
O O11 4 0.0762 0.3680 0.2572 1
O O12 4 0.1417 0.5367 0.1032 1
O O13 4 0.1481 0.1743 0.5499 1
O O14 4 0.1501 0.7817 0.9401 1
O O15 4 0.1683 0.7445 0.5760 1
O O16 4 0.1835 0.9906 0.0325 1
O O17 4 0.1935 0.0697 0.3459 1
O O18 4 0.2303 0.4998 0.7900 1
] | 3.753 | 0.0 | 0.6021 | 0.0 |
MP | CaTeCO5 | data_[Ca8Te8C8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1289]
_cell_length_b [11.2570]
_cell_length_c [10.7051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaTeCO5]
_chemical_formula_sum '[Ca8 Te8 C8 O40]'
_cell_volume [859.0850]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0154 0.6721 0.9900 1
Te Te1 8 0.0965 0.0163 0.1319 1
C C2 8 0.2365 0.7395 0.7564 1
O O3 8 0.0189 0.1092 0.9742 1
O O4 8 0.1444 0.6405 0.7752 1
O O5 8 0.1565 0.0022 0.5784 1
O O6 8 0.2187 0.2293 0.1426 1
O O7 8 0.2256 0.1944 0.3503 1
] | 3.871 | 0.0 | 0.6097 | 0.0 |
MP | Te4Xe(OF5)4 | data_[Te4Xe1O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7110]
_cell_length_b [8.8472]
_cell_length_c [10.5559]
_cell_angle_alpha [109.7740]
_cell_angle_beta [97.9228]
_cell_angle_gamma [91.2399]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te4Xe(OF5)4]
_chemical_formula_sum '[Te4 Xe1 O4 F20]'
_cell_volume [495.7762]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.2270 0.3926 0.2518 1
Te Te1 2 0.2626 0.0996 0.7411 1
Xe Xe2 1 0.0000 0.0000 0.0000 1
O O3 2 0.2356 0.9667 0.8510 1
O O4 2 0.2629 0.1698 0.1499 1
F F5 2 0.0424 0.9693 0.3571 1
F F6 2 0.0720 0.6144 0.8512 1
F F7 2 0.0843 0.3354 0.3800 1
F F8 2 0.1316 0.2708 0.8643 1
F F9 2 0.1944 0.6072 0.3529 1
F F10 2 0.3013 0.2289 0.6372 1
F F11 2 0.3714 0.4645 0.1319 1
F F12 2 0.3908 0.9311 0.6157 1
F F13 2 0.4315 0.8237 0.1629 1
F F14 2 0.4733 0.5985 0.6472 1
] | 2.497 | 0.079 | 0.5053 | 0.0775 |
MP | K2Mo(SO5)2 | data_[K8Mo4S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1632]
_cell_length_b [12.7605]
_cell_length_c [9.1048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mo(SO5)2]
_chemical_formula_sum '[K8 Mo4 S8 O40]'
_cell_volume [984.8370]
_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 0.1955 0.0159 0.8005 1
K K1 4 0.3218 0.1195 0.2941 1
Mo Mo2 4 0.2216 0.6675 0.8462 1
S S3 4 0.0367 0.2001 0.4730 1
S S4 4 0.4309 0.6421 0.6261 1
O O5 4 0.0204 0.6871 0.8873 1
O O6 4 0.1113 0.7048 0.1749 1
O O7 4 0.1235 0.1044 0.4708 1
O O8 4 0.1286 0.2039 0.0009 1
O O9 4 0.1400 0.5667 0.7131 1
O O10 4 0.3011 0.6794 0.4762 1
O O11 4 0.3361 0.6028 0.0189 1
O O12 4 0.4000 0.6917 0.7686 1
O O13 4 0.4151 0.1811 0.8604 1
O O14 4 0.4222 0.5281 0.6343 1
] | 2.88 | 0.0 | 0.5386 | 0.0 |
MP | LaPS4 | data_[La16P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.1870]
_cell_length_b [11.1870]
_cell_length_c [19.5880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [LaPS4]
_chemical_formula_sum '[La16 P16 S64]'
_cell_volume [2451.4146]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0000 0.0000 0.0000 1
La La1 8 0.0000 0.0000 0.2500 1
P P2 16 0.0360 0.2500 0.3750 1
S S3 32 0.0669 0.2486 0.9616 1
S S4 32 0.0953 0.1346 0.1263 1
] | 2.437 | 0.0 | 0.4997 | 0.0 |
MP | AlBP2H5NO9 | data_[Al4B4P8H20N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3949]
_cell_length_b [8.4848]
_cell_length_c [9.5539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlBP2H5NO9]
_chemical_formula_sum '[Al4 B4 P8 H20 N4 O36]'
_cell_volume [736.7729]
_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
[
Al Al0 4 0.2968 0.6547 0.0666 1
B B1 4 0.1647 0.0514 0.3032 1
P P2 4 0.0864 0.7373 0.2737 1
P P3 4 0.4272 0.5645 0.7960 1
H H4 4 0.1142 0.0655 0.5037 1
H H5 4 0.2240 0.1566 0.8940 1
H H6 4 0.3147 0.0126 0.0039 1
H H7 4 0.3565 0.0547 0.8450 1
H H8 4 0.4013 0.1849 0.9837 1
N N9 4 0.3242 0.1021 0.9336 1
O O10 4 0.0825 0.5850 0.7275 1
O O11 4 0.0829 0.1980 0.2590 1
O O12 4 0.1571 0.6338 0.1793 1
O O13 4 0.1579 0.7177 0.4345 1
O O14 4 0.1956 0.0336 0.4640 1
O O15 4 0.3080 0.0717 0.2705 1
O O16 4 0.3923 0.6674 0.6590 1
O O17 4 0.4226 0.6561 0.9340 1
O O18 4 0.4235 0.5143 0.1957 1
] | 5.427 | 0.002 | 0.6937 | 0.0042 |
MP | KRb2Mo(OF)3 | data_[K4Rb8Mo4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.9179]
_cell_length_b [9.1613]
_cell_length_c [9.2795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [KRb2Mo(OF)3]
_chemical_formula_sum '[K4 Rb8 Mo4 O12 F12]'
_cell_volume [758.1277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2400 1
K K1 4 0.0000 0.0000 0.4961 1
Mo Mo2 4 0.0000 0.0000 0.9809 1
O O3 8 0.2011 0.0000 0.0206 1
O O4 4 0.0000 0.0000 0.7887 1
F F5 8 0.0000 0.2213 0.9955 1
F F6 4 0.0000 0.0000 0.2219 1
] | 2.796 | 0.049 | 0.5316 | 0.0535 |
MP | C68OF20 | data_[C136O2F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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-1]
_cell_length_a [10.1777]
_cell_length_b [12.3670]
_cell_length_c [16.9281]
_cell_angle_alpha [80.1523]
_cell_angle_beta [78.0737]
_cell_angle_gamma [74.9213]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C68OF20]
_chemical_formula_sum '[C136 O2 F40]'
_cell_volume [1997.3512]
_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
[
C C0 2 0.0277 0.3501 0.8541 1
C C1 2 0.0301 0.4277 0.7790 1
C C2 2 0.0652 0.3768 0.9222 1
C C3 2 0.0659 0.2362 0.8346 1
C C4 2 0.0700 0.3639 0.7109 1
C C5 2 0.0700 0.5290 0.7748 1
C C6 2 0.0726 0.9229 0.8460 1
C C7 2 0.0827 0.2419 0.7440 1
C C8 2 0.0853 0.2744 0.5024 1
C C9 2 0.1095 0.4807 0.9172 1
C C10 2 0.1117 0.5554 0.8450 1
C C11 2 0.1454 0.1519 0.8809 1
C C12 2 0.1493 0.2892 0.9704 1
C C13 2 0.1536 0.3994 0.6415 1
C C14 2 0.1581 0.5659 0.7027 1
C C15 2 0.1908 0.1792 0.9484 1
C C16 2 0.1960 0.9381 0.8800 1
C C17 2 0.2011 0.4999 0.6381 1
C C18 2 0.2016 0.1574 0.7027 1
C C19 2 0.2065 0.3290 0.5022 1
C C20 2 0.2219 0.4565 0.9628 1
C C21 2 0.2266 0.8730 0.5229 1
C C22 2 0.2269 0.6087 0.8156 1
C C23 2 0.2333 0.1639 0.2490 1
C C24 2 0.2466 0.3381 0.9959 1
C C25 2 0.2495 0.0476 0.8470 1
C C26 2 0.2553 0.6156 0.7275 1
C C27 2 0.2580 0.3187 0.5847 1
C C28 2 0.2596 0.7067 0.2822 1
C C29 2 0.2619 0.7834 0.2081 1
C C30 2 0.2908 0.0720 0.7550 1
C C31 2 0.2950 0.2006 0.6306 1
C C32 2 0.2996 0.5923 0.2612 1
C C33 2 0.3034 0.7177 0.1400 1
C C34 2 0.3044 0.7323 0.3482 1
C C35 2 0.3088 0.8816 0.2041 1
C C36 2 0.3274 0.5991 0.1730 1
C C37 2 0.3305 0.1141 0.9519 1
C C38 2 0.3335 0.5078 0.9343 1
C C39 2 0.3360 0.5852 0.8596 1
C C40 2 0.3425 0.4824 0.5953 1
C C41 2 0.3456 0.8360 0.3445 1
C C42 2 0.3475 0.9099 0.2736 1
C C43 2 0.3746 0.0444 0.8870 1
C C44 2 0.3758 0.8831 0.4825 1
C C45 2 0.3816 0.2751 0.9994 1
C C46 2 0.3817 0.5071 0.3077 1
C C47 2 0.3851 0.3711 0.5707 1
C C48 2 0.3871 0.1145 0.2573 1
C C49 2 0.3881 0.6442 0.3967 1
C C50 2 0.3892 0.7533 0.0699 1
C C51 2 0.3921 0.5989 0.6864 1
C C52 2 0.3967 0.9186 0.1313 1
C C53 2 0.4235 0.0628 0.7152 1
C C54 2 0.4240 0.1612 0.9774 1
C C55 2 0.4256 0.5334 0.3770 1
C C56 2 0.4261 0.1420 0.6386 1
C C57 2 0.4358 0.8559 0.0652 1
C C58 2 0.4359 0.5316 0.6191 1
C C59 2 0.4374 0.5205 0.1348 1
C C60 2 0.4439 0.8208 0.4058 1
C C61 2 0.4496 0.9873 0.2447 1
C C62 2 0.4734 0.4424 0.9378 1
C C63 2 0.4775 0.5678 0.8170 1
C C64 2 0.4822 0.6911 0.4254 1
C C65 2 0.4914 0.9714 0.1538 1
C C66 2 0.4949 0.4253 0.2684 1
C C67 2 0.4973 0.3280 0.9700 1
O O68 2 0.0590 0.1593 0.7029 1
F F69 2 0.0281 0.6803 0.4455 1
F F70 2 0.0379 0.8255 0.8831 1
F F71 2 0.0391 0.9909 0.1393 1
F F72 2 0.0524 0.2936 0.4267 1
F F73 2 0.1067 0.9170 0.7649 1
F F74 2 0.1205 0.1616 0.5241 1
F F75 2 0.1350 0.9235 0.4724 1
F F76 2 0.1482 0.1146 0.3081 1
F F77 2 0.1547 0.9336 0.9632 1
F F78 2 0.1628 0.4418 0.4746 1
F F79 2 0.1874 0.9231 0.5919 1
F F80 2 0.2002 0.2763 0.2542 1
F F81 2 0.2120 0.1489 0.1753 1
F F82 2 0.2214 0.7628 0.5428 1
F F83 2 0.2995 0.8442 0.8658 1
F F84 2 0.3123 0.2832 0.4445 1
F F85 2 0.3689 0.9964 0.4628 1
F F86 2 0.3999 0.1328 0.3326 1
F F87 2 0.4549 0.8443 0.5423 1
F F88 2 0.4576 0.1821 0.2006 1
] | 1.455 | 0.31 | 0.3874 | 0.2136 |
MP | Cs2U(Br2O)2 | data_[Cs4U2Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6877]
_cell_length_b [10.0254]
_cell_length_c [10.1606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2U(Br2O)2]
_chemical_formula_sum '[Cs4 U2 Br8 O4]'
_cell_volume [657.6543]
_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 4 0.3201 0.1178 0.6649 1
U U1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.1640 0.0579 0.2814 1
Br Br3 4 0.2537 0.7300 0.5254 1
O O4 4 0.2007 0.1016 0.9603 1
] | 1.954 | 0.0 | 0.45 | 0.0 |
MP | LiMnIr2 | data_[Li2Mn2Ir4]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4413]
_cell_length_b [10.3140]
_cell_length_c [14.5679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiMnIr2]
_chemical_formula_sum '[Li2 Mn2 Ir4]'
_cell_volume [1418.5800]
_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
Mn Mn1 2 0.0000 0.5000 0.5000 1
Ir Ir2 4 0.2169 0.5000 0.5000 1
] | 0.591 | 2.921 | 0.2285 | 0.7816 |
MP | Rb3Cr(HO)6 | data_[Rb18Cr6H36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.0244]
_cell_length_b [11.0244]
_cell_length_c [15.0747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb3Cr(HO)6]
_chemical_formula_sum '[Rb18 Cr6 H36 O36]'
_cell_volume [1586.6799]
_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
[
Rb Rb0 18 0.0000 0.3916 0.2500 1
Cr Cr1 6 0.0000 0.0000 0.0000 1
H H2 36 0.0045 0.1348 0.2750 1
O O3 36 0.0236 0.1460 0.4312 1
] | 0.33 | 0.806 | 0.1547 | 0.3998 |
MP | Li6V3P6WO24 | data_[Li6V3P6W1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6463]
_cell_length_b [8.6487]
_cell_length_c [8.6620]
_cell_angle_alpha [62.2420]
_cell_angle_beta [62.0314]
_cell_angle_gamma [61.9733]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6V3P6WO24]
_chemical_formula_sum '[Li6 V3 P6 W1 O24]'
_cell_volume [479.3384]
_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 0.0269 0.0058 0.9995 1
Li Li1 1 0.2714 0.8366 0.6468 1
Li Li2 1 0.4737 0.5049 0.4928 1
Li Li3 1 0.6503 0.2706 0.8338 1
Li Li4 1 0.7537 0.1476 0.3453 1
Li Li5 1 0.8322 0.6501 0.2738 1
V V6 1 0.1409 0.1462 0.1381 1
V V7 1 0.3573 0.3604 0.3538 1
V V8 1 0.6436 0.6496 0.6475 1
P P9 1 0.0519 0.7506 0.4425 1
P P10 1 0.2577 0.5374 0.9559 1
P P11 1 0.4446 0.0564 0.7495 1
P P12 1 0.5386 0.9611 0.2580 1
P P13 1 0.7500 0.4457 0.0511 1
P P14 1 0.9536 0.2563 0.5332 1
W W15 1 0.8572 0.8538 0.8550 1
O O16 1 0.0328 0.8047 0.5990 1
O O17 1 0.0491 0.9180 0.2634 1
O O18 1 0.1087 0.7353 0.9251 1
O O19 1 0.1238 0.2977 0.4883 1
O O20 1 0.1934 0.3859 0.9880 1
O O21 1 0.2378 0.5922 0.4194 1
O O22 1 0.2585 0.0701 0.9084 1
O O23 1 0.3163 0.5005 0.1128 1
O O24 1 0.3740 0.0076 0.2051 1
O O25 1 0.4206 0.5546 0.7659 1
O O26 1 0.4381 0.2361 0.5830 1
O O27 1 0.4840 0.8913 0.6933 1
O O28 1 0.5266 0.1167 0.3072 1
O O29 1 0.5489 0.7735 0.4210 1
O O30 1 0.5971 0.4209 0.2431 1
O O31 1 0.6008 0.0306 0.8080 1
O O32 1 0.6943 0.4831 0.8894 1
O O33 1 0.7322 0.9221 0.1065 1
O O34 1 0.7684 0.4232 0.5531 1
O O35 1 0.8102 0.5986 0.0281 1
O O36 1 0.8853 0.6958 0.4842 1
O O37 1 0.9041 0.2528 0.0716 1
O O38 1 0.9237 0.1070 0.7287 1
O O39 1 0.9679 0.1977 0.3821 1
] | 1.524 | 0.059 | 0.3969 | 0.0618 |
MP | LiAgF3 | data_[Li4Ag4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2709]
_cell_length_b [5.6200]
_cell_length_c [9.7185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAgF3]
_chemical_formula_sum '[Li4 Ag4 F12]'
_cell_volume [243.2557]
_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 0.0000 0.0000 0.5000 1
Li Li1 2 0.5000 0.0000 0.0000 1
Ag Ag2 4 0.2722 0.5817 0.7922 1
F F3 4 0.1280 0.7123 0.4237 1
F F4 4 0.2321 0.2034 0.4284 1
F F5 4 0.3886 0.5621 0.2494 1
] | 0.089 | 0.073 | 0.0589 | 0.0729 |
MP | HPbClO | data_[H4Pb4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [C2/m]
_cell_length_a [10.9650]
_cell_length_b [4.0568]
_cell_length_c [7.3946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HPbClO]
_chemical_formula_sum '[H4 Pb4 Cl4 O4]'
_cell_volume [292.7318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1139 0.0000 0.5984 1
Pb Pb1 4 0.1749 0.0000 0.2411 1
Cl Cl2 4 0.0663 0.5000 0.8118 1
O O3 4 0.1984 0.0000 0.5846 1
] | 2.898 | 0.0 | 0.54 | 0.0 |
MP | V3Co(PO4)6 | data_[V9Co3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.4628]
_cell_length_b [8.4628]
_cell_length_c [21.5386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3Co(PO4)6]
_chemical_formula_sum '[V9 Co3 P18 O72]'
_cell_volume [1335.9124]
_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
[
V V0 3 0.0000 0.0000 0.3609 1
V V1 3 0.0000 0.0000 0.6415 1
V V2 3 0.0000 0.0000 0.8599 1
Co Co3 3 0.0000 0.0000 0.1432 1
P P4 9 0.0003 0.2790 0.2489 1
P P5 9 0.0056 0.7176 0.7511 1
O O6 9 0.0227 0.8309 0.6925 1
O O7 9 0.0302 0.1940 0.9091 1
O O8 9 0.0332 0.8383 0.4092 1
O O9 9 0.0385 0.2060 0.1904 1
O O10 9 0.1653 0.4746 0.2589 1
O O11 9 0.1683 0.6989 0.4751 1
O O12 9 0.1688 0.4703 0.9745 1
O O13 9 0.1723 0.6979 0.7550 1
] | 1.221 | 0.022 | 0.3524 | 0.0285 |
MP | Cs2RbScI6 | data_[Cs8Rb4Sc4I24]
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
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.7784]
_cell_length_b [12.7784]
_cell_length_c [12.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbScI6]
_chemical_formula_sum '[Cs8 Rb4 Sc4 I24]'
_cell_volume [2086.5599]
_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 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2266 1
] | 2.393 | 0.0 | 0.4955 | 0.0 |
MP | Pd2Cl2O | data_[Pd8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.4788]
_cell_length_b [6.4788]
_cell_length_c [10.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Pd2Cl2O]
_chemical_formula_sum '[Pd8 Cl8 O4]'
_cell_volume [421.7733]
_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
[
Pd Pd0 8 0.0000 0.2500 0.1250 1
Cl Cl1 8 0.0000 0.0000 0.2948 1
O O2 4 0.0000 0.0000 0.0000 1
] | 0.464 | 0.036 | 0.1952 | 0.042 |
MP | LiB6(H5O)2 | data_[Li4B24H40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0000]
_cell_length_b [9.3812]
_cell_length_c [7.3978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiB6(H5O)2]
_chemical_formula_sum '[Li4 B24 H40 O8]'
_cell_volume [671.5339]
_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 0.1442 0.5000 0.5178 1
B B1 8 0.0675 0.1531 0.9661 1
B B2 8 0.1007 0.0944 0.2132 1
B B3 4 0.0472 0.0000 0.8123 1
B B4 4 0.1712 0.0000 0.0762 1
H H5 8 0.0263 0.2736 0.6176 1
H H6 8 0.1163 0.2619 0.9428 1
H H7 8 0.1341 0.4178 0.1618 1
H H8 8 0.1736 0.1612 0.3656 1
H H9 4 0.0808 0.0000 0.6804 1
H H10 4 0.2065 0.5000 0.8680 1
O O11 4 0.0000 0.3377 0.5000 1
O O12 4 0.1239 0.5000 0.2341 1
] | 5.343 | 0.121 | 0.6898 | 0.1073 |
MP | KLi4AlO4 | data_[K8Li32Al8O32]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6014]
_cell_length_b [15.5988]
_cell_length_c [11.1480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLi4AlO4]
_chemical_formula_sum '[K8 Li32 Al8 O32]'
_cell_volume [917.5091]
_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
[
K K0 4 0.0490 0.0719 0.1663 1
K K1 4 0.4060 0.7029 0.2717 1
Li Li2 4 0.0606 0.5775 0.0425 1
Li Li3 4 0.0880 0.6228 0.7703 1
Li Li4 4 0.1086 0.7386 0.4764 1
Li Li5 4 0.2152 0.1615 0.6278 1
Li Li6 4 0.3108 0.5199 0.9231 1
Li Li7 4 0.3305 0.6204 0.6280 1
Li Li8 4 0.3601 0.0671 0.9777 1
Li Li9 4 0.4701 0.1533 0.4923 1
Al Al10 4 0.1883 0.2265 0.8811 1
Al Al11 4 0.3835 0.0163 0.7031 1
O O12 4 0.0371 0.1344 0.9224 1
O O13 4 0.0496 0.0361 0.6399 1
O O14 4 0.0652 0.2370 0.7112 1
O O15 4 0.0981 0.1822 0.4510 1
O O16 4 0.4407 0.5637 0.1020 1
O O17 4 0.4506 0.6091 0.8250 1
O O18 4 0.4738 0.7151 0.5508 1
O O19 4 0.4997 0.0030 0.1321 1
] | 4.149 | 0.0 | 0.6268 | 0.0 |
MP | V3BO6 | data_[V12B4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3126]
_cell_length_b [8.7183]
_cell_length_c [4.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V3BO6]
_chemical_formula_sum '[V12 B4 O24]'
_cell_volume [403.9935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1289 0.5702 0.0208 1
V V1 4 0.0940 0.2500 0.5321 1
B B2 4 0.2193 0.7500 0.5910 1
O O3 8 0.0314 0.0820 0.7653 1
O O4 8 0.2146 0.1116 0.2318 1
O O5 4 0.0856 0.7500 0.7272 1
O O6 4 0.2218 0.7500 0.2693 1
] | 1.273 | 0.007 | 0.3606 | 0.0115 |
MP | Li2V5O10 | data_[Li4V10O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1150]
_cell_length_b [7.7253]
_cell_length_c [10.4234]
_cell_angle_alpha [75.9717]
_cell_angle_beta [77.1653]
_cell_angle_gamma [77.8141]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V5O10]
_chemical_formula_sum '[Li4 V10 O20]'
_cell_volume [384.1931]
_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 0.4585 0.5940 0.1094 1
Li Li1 2 0.4656 0.6013 0.6039 1
V V2 2 0.0106 0.6874 0.4361 1
V V3 2 0.0249 0.6846 0.9302 1
V V4 2 0.0361 0.1050 0.3464 1
V V5 2 0.0366 0.1114 0.8436 1
V V6 1 0.5000 0.0000 0.0000 1
V V7 1 0.5000 0.0000 0.5000 1
O O8 2 0.1699 0.6883 0.2590 1
O O9 2 0.1820 0.6809 0.7626 1
O O10 2 0.2039 0.0639 0.1549 1
O O11 2 0.2114 0.0642 0.6665 1
O O12 2 0.2169 0.4953 0.5363 1
O O13 2 0.2201 0.8642 0.9765 1
O O14 2 0.2206 0.8688 0.4696 1
O O15 2 0.2226 0.4862 0.0331 1
O O16 2 0.2658 0.2174 0.8976 1
O O17 2 0.2689 0.2234 0.4131 1
] | 0.608 | 0.065 | 0.2327 | 0.0667 |
MP | Mn(C2N3)2 | data_[Mn2C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.2615]
_cell_length_b [7.4434]
_cell_length_c [7.5212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mn(C2N3)2]
_chemical_formula_sum '[Mn2 C8 N12]'
_cell_volume [350.5430]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
C C1 8 0.2388 0.3537 0.1510 1
N N2 8 0.2106 0.9057 0.2075 1
N N3 4 0.1731 0.2864 0.0000 1
] | 0.179 | 0.157 | 0.0997 | 0.1305 |
MP | Ga2Se3 | data_[Ga4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9038]
_cell_length_b [11.8334]
_cell_length_c [5.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ga2Se3]
_chemical_formula_sum '[Ga4 Se6]'
_cell_volume [267.3337]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.3389 0.0088 1
Se Se1 4 0.0000 0.1627 0.2408 1
Se Se2 2 0.0000 0.5000 0.2509 1
] | 0.512 | 0.006 | 0.2083 | 0.0101 |
MP | NaBeSb | data_[Na4Be4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2388]
_cell_length_b [6.2388]
_cell_length_c [6.2388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaBeSb]
_chemical_formula_sum '[Na4 Be4 Sb4]'
_cell_volume [242.8330]
_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 0.0000 0.0000 0.0000 1
Be Be1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
] | 0.998 | 0.186 | 0.3145 | 0.1479 |
MP | TlGeSbO5 | data_[Tl8Ge8Sb8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.6054]
_cell_length_b [6.7744]
_cell_length_c [10.9513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlGeSbO5]
_chemical_formula_sum '[Tl8 Ge8 Sb8 O40]'
_cell_volume [1009.3692]
_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
[
Tl Tl0 4 0.1080 0.7052 0.9039 1
Tl Tl1 4 0.1120 0.2847 0.1458 1
Ge Ge2 4 0.0032 0.8167 0.2507 1
Ge Ge3 4 0.1815 0.5077 0.5010 1
Sb Sb4 4 0.1193 0.0054 0.4998 1
Sb Sb5 4 0.2451 0.2534 0.7550 1
O O6 4 0.0059 0.0421 0.6146 1
O O7 4 0.0144 0.9900 0.3706 1
O O8 4 0.1015 0.3354 0.7710 1
O O9 4 0.1029 0.7107 0.5316 1
O O10 4 0.1110 0.6694 0.2403 1
O O11 4 0.1118 0.2984 0.4592 1
O O12 4 0.2189 0.0402 0.6316 1
O O13 4 0.2259 0.9654 0.3775 1
O O14 4 0.2274 0.0519 0.8863 1
O O15 4 0.2387 0.9608 0.1272 1
] | 2.56 | 0.028 | 0.511 | 0.0345 |
MP | K3Sn5Cl3F10 | data_[K12Sn20Cl12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3785]
_cell_length_b [19.7541]
_cell_length_c [20.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K3Sn5Cl3F10]
_chemical_formula_sum '[K12 Sn20 Cl12 F40]'
_cell_volume [1808.5452]
_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 0.0000 0.4405 0.6627 1
K K1 4 0.0000 0.0000 0.0000 1
Sn Sn2 8 0.0000 0.1268 0.6493 1
Sn Sn3 8 0.0000 0.3285 0.0004 1
Sn Sn4 4 0.0000 0.2024 0.2500 1
Cl Cl5 8 0.0000 0.1844 0.1129 1
Cl Cl6 4 0.0000 0.4206 0.2500 1
F F7 8 0.0000 0.0247 0.6277 1
F F8 8 0.0000 0.1431 0.5382 1
F F9 8 0.0000 0.3745 0.1015 1
F F10 8 0.0000 0.4270 0.5333 1
F F11 4 0.0000 0.0958 0.2500 1
F F12 4 0.0000 0.3264 0.7500 1
] | 3.231 | 0.0 | 0.5659 | 0.0 |
MP | KFe4(PO4)3 | data_[K4Fe16P12O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.9367]
_cell_length_b [16.7208]
_cell_length_c [6.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [KFe4(PO4)3]
_chemical_formula_sum '[K4 Fe16 P12 O48]'
_cell_volume [1055.2386]
_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 0.2089 0.9683 0.5000 1
Fe Fe1 8 0.2496 0.7041 0.2491 1
Fe Fe2 4 0.0172 0.8624 0.0000 1
Fe Fe3 4 0.0383 0.4056 0.5000 1
P P4 4 0.0410 0.7847 0.5000 1
P P5 4 0.0424 0.3339 0.0000 1
P P6 4 0.2130 0.0374 0.0000 1
O O7 8 0.0871 0.3792 0.1978 1
O O8 8 0.0955 0.8244 0.2980 1
O O9 8 0.1692 0.0887 0.1957 1
O O10 4 0.1037 0.6973 0.5000 1
O O11 4 0.1131 0.6801 0.0000 1
O O12 4 0.1141 0.2477 0.0000 1
O O13 4 0.1149 0.2226 0.5000 1
O O14 4 0.1327 0.5218 0.5000 1
O O15 4 0.1437 0.9561 0.0000 1
] | 3.372 | 0.005 | 0.5762 | 0.0088 |
MP | BaTi2O5 | data_[Ba6Ti12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0702]
_cell_length_b [3.9152]
_cell_length_c [9.6948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTi2O5]
_chemical_formula_sum '[Ba6 Ti12 O30]'
_cell_volume [631.6208]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1313 0.5000 0.9868 1
Ba Ba1 2 0.0000 0.5000 0.5000 1
Ti Ti2 4 0.0379 0.0000 0.2088 1
Ti Ti3 4 0.1673 0.0000 0.6986 1
Ti Ti4 4 0.2050 0.0000 0.3735 1
O O5 4 0.0335 0.5000 0.2067 1
O O6 4 0.0582 0.0000 0.7107 1
O O7 4 0.1067 0.0000 0.4227 1
O O8 4 0.1522 0.0000 0.1878 1
O O9 4 0.1756 0.5000 0.6623 1
O O10 4 0.2106 0.0000 0.8787 1
O O11 4 0.2357 0.5000 0.3998 1
O O12 2 0.0000 0.0000 0.0000 1
] | 1.83 | 0.023 | 0.4357 | 0.0295 |
MP | Mg2Nb3Bi3O14 | data_[Mg6Nb9Bi9O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5372]
_cell_length_b [7.5372]
_cell_length_c [17.7097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Nb3Bi3O14]
_chemical_formula_sum '[Mg6 Nb9 Bi9 O42]'
_cell_volume [871.2847]
_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
[
Mg Mg0 3 -0.0000 -0.0000 0.5000 1
Mg Mg1 3 0.0000 0.0000 0.0000 1
Nb Nb2 9 0.0000 0.5000 0.5000 1
Bi Bi3 9 0.0000 0.5000 0.0000 1
O O4 18 0.0466 0.5233 0.6105 1
O O5 18 0.0710 0.5355 0.8544 1
O O6 6 0.0000 0.0000 0.3886 1
] | 2.598 | 0.058 | 0.5145 | 0.061 |
MP | CsV3(TeO6)2 | data_[Cs2V6Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.2752]
_cell_length_b [7.2752]
_cell_length_c [11.8696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [CsV3(TeO6)2]
_chemical_formula_sum '[Cs2 V6 Te4 O24]'
_cell_volume [544.0699]
_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 0.3333 0.6667 0.0143 1
V V1 6 0.1298 0.7958 0.3352 1
Te Te2 2 0.0000 0.0000 0.1017 1
Te Te3 2 0.3333 0.6667 0.5745 1
O O4 6 0.0851 0.5453 0.3145 1
O O5 6 0.1178 0.2473 0.8671 1
O O6 6 0.1209 0.2643 0.1819 1
O O7 6 0.1882 0.4004 0.5001 1
] | 2.311 | 0.022 | 0.4876 | 0.0285 |
MP | CsZn2B3O7 | data_[Cs12Zn24B36O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.6394]
_cell_length_b [19.5044]
_cell_length_c [14.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CsZn2B3O7]
_chemical_formula_sum '[Cs12 Zn24 B36 O84]'
_cell_volume [2479.1218]
_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
[
Cs Cs0 4 0.0000 0.0025 0.7708 1
Cs Cs1 4 0.0000 0.3892 0.3430 1
Cs Cs2 4 0.0000 0.3922 0.7015 1
Zn Zn3 8 0.1860 0.1906 0.0156 1
Zn Zn4 8 0.1892 0.2070 0.3549 1
Zn Zn5 8 0.1906 0.2101 0.6761 1
B B6 8 0.2372 0.4678 0.5213 1
B B7 8 0.2444 0.4214 0.1030 1
B B8 8 0.2484 0.4229 0.9360 1
B B9 4 0.0000 0.2249 0.1856 1
B B10 4 0.0000 0.2255 0.8501 1
B B11 4 0.0000 0.2476 0.5161 1
O O12 8 0.1381 0.2544 0.4700 1
O O13 8 0.1390 0.2364 0.8053 1
O O14 8 0.1404 0.2252 0.1402 1
O O15 8 0.2255 0.3999 0.5227 1
O O16 8 0.2363 0.4937 0.1030 1
O O17 8 0.2378 0.1098 0.3561 1
O O18 8 0.2420 0.1131 0.6817 1
O O19 8 0.2427 0.3881 0.0190 1
O O20 8 0.2433 0.4953 0.9385 1
O O21 4 0.0000 0.2040 0.9400 1
O O22 4 0.0000 0.2252 0.2799 1
O O23 4 0.0000 0.2372 0.6094 1
] | 3.513 | 0.0 | 0.5861 | 0.0 |
MP | KNbSi2O7 | data_[K4Nb4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.8774]
_cell_length_b [8.8774]
_cell_length_c [8.2744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [KNbSi2O7]
_chemical_formula_sum '[K4 Nb4 Si8 O28]'
_cell_volume [652.0883]
_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 0.1781 0.6781 0.9919 1
Nb Nb1 2 0.0000 0.0000 0.2177 1
Nb Nb2 2 0.0000 0.0000 0.7205 1
Si Si3 4 0.1235 0.3765 0.3028 1
Si Si4 4 0.1239 0.3761 0.6930 1
O O5 8 0.0764 0.2128 0.2327 1
O O6 8 0.0765 0.2120 0.7629 1
O O7 4 0.1198 0.3802 0.4978 1
O O8 2 0.0000 0.0000 0.5026 1
O O9 2 0.0000 0.0000 0.9989 1
O O10 2 0.0000 0.5000 0.2316 1
O O11 2 0.0000 0.5000 0.7638 1
] | 3.52 | 0.0 | 0.5866 | 0.0 |
MP | Si | data_[Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.6901]
_cell_length_b [6.6901]
_cell_length_c [3.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si8]'
_cell_volume [172.8568]
_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
[
Si Si0 8 0.1786 0.1786 0.0000 1
] | 0.44 | 0.117 | 0.1884 | 0.1046 |
MP | KBe2B3O7 | data_[K4Be8B12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7205]
_cell_length_b [17.6988]
_cell_length_c [4.4172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KBe2B3O7]
_chemical_formula_sum '[K4 Be8 B12 O28]'
_cell_volume [603.5850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.3627 0.1058 1
K K1 2 0.0000 0.8529 0.6772 1
Be Be2 4 0.1759 0.0374 0.7709 1
Be Be3 4 0.1881 0.5415 0.1261 1
B B4 4 0.1600 0.6846 0.0454 1
B B5 4 0.1649 0.1927 0.6713 1
B B6 2 0.0000 0.0090 0.2656 1
B B7 2 0.0000 0.5198 0.6243 1
O O8 4 0.1553 0.0071 0.4201 1
O O9 4 0.1569 0.5129 0.7753 1
O O10 4 0.1980 0.7611 0.0733 1
O O11 4 0.2064 0.1255 0.7839 1
O O12 4 0.2387 0.3727 0.6374 1
O O13 2 0.0000 0.0097 0.9539 1
O O14 2 0.0000 0.2241 0.6317 1
O O15 2 0.0000 0.5272 0.3119 1
O O16 2 0.0000 0.6693 0.9080 1
] | 5.145 | 0.01 | 0.6803 | 0.0152 |
MP | Na2Al2(GeO4)3 | data_[Na16Al16Ge24O96]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [18.7469]
_cell_length_b [18.8006]
_cell_length_c [7.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na2Al2(GeO4)3]
_chemical_formula_sum '[Na16 Al16 Ge24 O96]'
_cell_volume [2470.4578]
_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
[
Na Na0 16 0.0311 0.2803 0.8753 1
Al Al1 16 0.0973 0.4658 0.8745 1
Ge Ge2 16 0.0346 0.0978 0.6199 1
Ge Ge3 8 0.0000 0.0000 0.9979 1
O O4 16 0.0129 0.0784 0.8609 1
O O5 16 0.0404 0.4002 0.9699 1
O O6 16 0.0597 0.1964 0.1340 1
O O7 16 0.0620 0.1878 0.6267 1
O O8 16 0.0767 0.4859 0.6356 1
O O9 16 0.0999 0.0403 0.5294 1
] | 0.319 | 0.243 | 0.1511 | 0.1797 |
MP | LiCu2PO4 | data_[Li2Cu4P2O8]
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 [I-4]
_cell_length_a [4.5087]
_cell_length_b [4.5087]
_cell_length_c [8.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiCu2PO4]
_chemical_formula_sum '[Li2 Cu4 P2 O8]'
_cell_volume [174.1561]
_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 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.5000 0.7500 1
P P3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1838 0.2125 0.1064 1
] | 0.218 | 0.117 | 0.1152 | 0.1046 |
MP | Pr5AgSe8 | data_[Pr10Ag2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.9565]
_cell_length_b [8.9565]
_cell_length_c [9.0942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Pr5AgSe8]
_chemical_formula_sum '[Pr10 Ag2 Se16]'
_cell_volume [729.5223]
_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
[
Pr Pr0 8 0.1312 0.7478 0.6304 1
Pr Pr1 2 0.0000 0.5000 0.2500 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.0701 0.6817 0.9537 1
Se Se4 8 0.0764 0.8187 0.3139 1
] | 1.454 | 0.017 | 0.3872 | 0.0232 |
MP | H3ClO | data_[H9Cl3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.8476]
_cell_length_b [4.8476]
_cell_length_c [9.3947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [H3ClO]
_chemical_formula_sum '[H9 Cl3 O3]'
_cell_volume [191.1935]
_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
[
H H0 9 0.2169 0.4339 0.0793 1
Cl Cl1 3 0.0000 0.0000 0.0184 1
O O2 3 0.0000 0.0000 0.4476 1
] | 5.386 | 0.006 | 0.6918 | 0.0101 |
MP | CsY2Cl7 | data_[Cs4Y8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0873]
_cell_length_b [7.0573]
_cell_length_c [12.7483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsY2Cl7]
_chemical_formula_sum '[Cs4 Y8 Cl28]'
_cell_volume [1267.4215]
_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 0.0412 0.2500 0.8036 1
Y Y1 4 0.2379 0.2500 0.4591 1
Y Y2 4 0.2496 0.7500 0.6564 1
Cl Cl3 8 0.1280 0.0089 0.5745 1
Cl Cl4 8 0.1386 0.0090 0.0403 1
Cl Cl5 8 0.1788 0.0134 0.3059 1
Cl Cl6 4 0.1154 0.7500 0.8109 1
] | 4.42 | 0.0 | 0.6424 | 0.0 |
MP | NaBiTe2 | data_[Na3Bi3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5104]
_cell_length_b [4.5104]
_cell_length_c [22.8847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaBiTe2]
_chemical_formula_sum '[Na3 Bi3 Te6]'
_cell_volume [403.1935]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2542 1
] | 1.065 | 0.0 | 0.3264 | 0.0 |
MP | MgMnN2 | data_[Mg3Mn3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9559]
_cell_length_b [2.9559]
_cell_length_c [14.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgMnN2]
_chemical_formula_sum '[Mg3 Mn3 N6]'
_cell_volume [111.6738]
_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
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
Mn Mn1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.2409 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | GaCuBr4 | data_[Ga2Cu2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-42c]
_cell_length_a [5.9293]
_cell_length_b [5.9293]
_cell_length_c [10.8714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [112]
_chemical_formula_structural [GaCuBr4]
_chemical_formula_sum '[Ga2 Cu2 Br8]'
_cell_volume [382.2060]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Br Br2 8 0.2285 0.2645 0.1235 1
] | 1.99 | 0.0 | 0.454 | 0.0 |
MP | NdTl(MoO4)2 | data_[Nd2Tl2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [6.4112]
_cell_length_b [6.4112]
_cell_length_c [9.7072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [NdTl(MoO4)2]
_chemical_formula_sum '[Nd2 Tl2 Mo4 O16]'
_cell_volume [398.9939]
_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
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1107 0.3038 0.1393 1
] | 3.567 | 0.0 | 0.5898 | 0.0 |
MP | Li4Nb2Fe3Te3O16 | data_[Li4Nb2Fe3Te3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
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 [P1]
_cell_length_a [6.3625]
_cell_length_b [6.3876]
_cell_length_c [10.1364]
_cell_angle_alpha [89.4969]
_cell_angle_beta [89.2981]
_cell_angle_gamma [61.1118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Nb2Fe3Te3O16]
_chemical_formula_sum '[Li4 Nb2 Fe3 Te3 O16]'
_cell_volume [360.6650]
_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 0.0106 0.0071 0.4919 1
Li Li1 1 0.0232 0.0284 0.0180 1
Li Li2 1 0.3290 0.3343 0.1039 1
Li Li3 1 0.6687 0.6551 0.5841 1
Nb Nb4 1 0.3373 0.3321 0.4932 1
Nb Nb5 1 0.6469 0.6427 0.0153 1
Fe Fe6 1 0.1732 0.1451 0.7879 1
Fe Fe7 1 0.3364 0.8250 0.2864 1
Fe Fe8 1 0.8257 0.3336 0.2848 1
Te Te9 1 0.1367 0.6371 0.7980 1
Te Te10 1 0.6595 0.1693 0.7644 1
Te Te11 1 0.8206 0.8189 0.2765 1
O O12 1 0.0121 0.0080 0.1981 1
O O13 1 0.0404 0.4836 0.6638 1
O O14 1 0.1767 0.1804 0.4163 1
O O15 1 0.2013 0.6471 0.4251 1
O O16 1 0.2838 0.3467 0.9012 1
O O17 1 0.3617 0.8506 0.9237 1
O O18 1 0.4974 0.0397 0.6519 1
O O19 1 0.5058 0.4529 0.6523 1
O O20 1 0.5115 0.5261 0.1458 1
O O21 1 0.5443 0.9552 0.1563 1
O O22 1 0.6375 0.1944 0.4103 1
O O23 1 0.6563 0.6601 0.3828 1
O O24 1 0.8295 0.3526 0.9205 1
O O25 1 0.8514 0.7900 0.9094 1
O O26 1 0.9536 0.5385 0.1556 1
O O27 1 0.9685 0.0456 0.6748 1
] | 2.144 | 0.094 | 0.4706 | 0.0886 |
MP | V5O9 | data_[V10O18]
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 [P1]
_cell_length_a [5.6293]
_cell_length_b [7.1096]
_cell_length_c [8.5813]
_cell_angle_alpha [69.7977]
_cell_angle_beta [74.4641]
_cell_angle_gamma [70.9588]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V5O9]
_chemical_formula_sum '[V10 O18]'
_cell_volume [299.9810]
_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 1 0.0028 0.4960 0.0039 1
V V1 1 0.2737 0.6799 0.5771 1
V V2 1 0.2824 0.1757 0.5749 1
V V3 1 0.3408 0.1715 0.1988 1
V V4 1 0.3602 0.6522 0.2144 1
V V5 1 0.6381 0.8408 0.8023 1
V V6 1 0.6535 0.3510 0.7910 1
V V7 1 0.7197 0.8248 0.4177 1
V V8 1 0.7250 0.3165 0.4280 1
V V9 1 0.9923 0.0021 0.9956 1
O O10 1 0.0039 0.1988 0.7589 1
O O11 1 0.0548 0.2038 0.4157 1
O O12 1 0.0943 0.1825 0.0834 1
O O13 1 0.2642 0.4589 0.1439 1
O O14 1 0.2978 0.4838 0.7978 1
O O15 1 0.3209 0.4666 0.4634 1
O O16 1 0.3738 0.8501 0.9712 1
O O17 1 0.4088 0.8533 0.3281 1
O O18 1 0.4254 0.8622 0.6314 1
O O19 1 0.5806 0.1328 0.3653 1
O O20 1 0.5992 0.1482 0.6750 1
O O21 1 0.6176 0.1598 0.0157 1
O O22 1 0.6847 0.5351 0.5402 1
O O23 1 0.7205 0.5073 0.2047 1
O O24 1 0.7456 0.5389 0.8616 1
O O25 1 0.9073 0.8052 0.9157 1
O O26 1 0.9409 0.7926 0.5786 1
O O27 1 0.9713 0.8095 0.2458 1
] | 0.779 | 0.039 | 0.2715 | 0.0447 |
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