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 | KCaP3(HO2)6 | data_[K4Ca4P12H24O48]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3572]
_cell_length_b [12.0669]
_cell_length_c [13.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCaP3(HO2)6]
_chemical_formula_sum '[K4 Ca4 P12 H24 O48]'
_cell_volume [1083.5098]
_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 0.2262 0.0921 0.0964 1
Ca Ca1 4 0.1249 0.7113 0.7021 1
P P2 4 0.2192 0.5098 0.3127 1
P P3 4 0.3070 0.6780 0.4791 1
P P4 4 0.3861 0.2117 0.8129 1
H H5 4 0.0004 0.7033 0.9628 1
H H6 4 0.1839 0.1543 0.5196 1
H H7 4 0.2193 0.0349 0.3101 1
H H8 4 0.2469 0.5324 0.1116 1
H H9 4 0.2495 0.5370 0.9922 1
H H10 4 0.4292 0.5184 0.8533 1
O O11 4 0.0786 0.0467 0.8557 1
O O12 4 0.0835 0.2120 0.4931 1
O O13 4 0.1452 0.5815 0.2123 1
O O14 4 0.1884 0.2374 0.2792 1
O O15 4 0.1997 0.7331 0.9006 1
O O16 4 0.2085 0.6271 0.5510 1
O O17 4 0.2953 0.5282 0.8009 1
O O18 4 0.2998 0.0053 0.5604 1
O O19 4 0.3702 0.0775 0.7940 1
O O20 4 0.3728 0.5813 0.4123 1
O O21 4 0.4722 0.7481 0.2378 1
O O22 4 0.4788 0.2211 0.9470 1
] | 5.483 | 0.044 | 0.6963 | 0.0492 |
MP | Co3Cu3(TeO6)2 | data_[Co12Cu12Te8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.7071]
_cell_length_b [9.7071]
_cell_length_c [9.7071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Co3Cu3(TeO6)2]
_chemical_formula_sum '[Co12 Cu12 Te8 O48]'
_cell_volume [914.6831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 12 0.0000 0.2500 0.2867 1
Cu Cu1 12 0.0000 0.2500 0.7794 1
Te Te2 8 0.0032 0.4968 0.5032 1
O O3 24 0.0777 0.1249 0.6440 1
O O4 24 0.0831 0.3782 0.1387 1
] | 0.446 | 0.031 | 0.1901 | 0.0374 |
MP | AgClO2 | data_[Ag4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1665]
_cell_length_b [20.6515]
_cell_length_c [3.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgClO2]
_chemical_formula_sum '[Ag4 Cl4 O8]'
_cell_volume [370.7965]
_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
[
Ag Ag0 4 0.2500 0.2500 0.5000 1
Cl Cl1 4 0.0000 0.3382 0.7500 1
O O2 8 0.1192 0.9669 0.2518 1
] | 0.865 | 0.236 | 0.2892 | 0.176 |
MP | Ho2Ge2O7 | data_[Ho8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.8498]
_cell_length_b [6.8498]
_cell_length_c [12.4771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Ho2Ge2O7]
_chemical_formula_sum '[Ho8 Ge8 O28]'
_cell_volume [585.4296]
_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 8 0.1245 0.6473 0.6350 1
Ge Ge1 8 0.0990 0.8477 0.1191 1
O O2 8 0.0316 0.9207 0.8766 1
O O3 8 0.0646 0.3389 0.5709 1
O O4 8 0.1426 0.6832 0.4554 1
O O5 4 0.1972 0.8028 0.2500 1
] | 3.748 | 0.022 | 0.6018 | 0.0285 |
MP | Xe2NO2F13 | data_[Xe8N4O8F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4886]
_cell_length_b [7.8896]
_cell_length_c [9.0284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Xe2NO2F13]
_chemical_formula_sum '[Xe8 N4 O8 F52]'
_cell_volume [1170.8309]
_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
[
Xe Xe0 4 0.1026 0.5000 0.7740 1
Xe Xe1 4 0.1547 0.0000 0.2852 1
N N2 4 0.1968 0.0000 0.7796 1
O O3 4 0.1278 0.0000 0.7561 1
O O4 4 0.2344 0.5000 0.1961 1
F F5 8 0.0580 0.3248 0.6258 1
F F6 8 0.1102 0.3254 0.9406 1
F F7 8 0.1362 0.2526 0.2900 1
F F8 8 0.2095 0.3374 0.7303 1
F F9 4 0.0135 0.5000 0.1773 1
F F10 4 0.0503 0.0000 0.1544 1
F F11 4 0.0692 0.0000 0.4312 1
F F12 4 0.1908 0.0000 0.0662 1
F F13 4 0.2198 0.0000 0.4931 1
] | 2.897 | 0.0 | 0.54 | 0.0 |
MP | LiFe2(PO4)2 | data_[Li2Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.4148]
_cell_length_b [6.3660]
_cell_length_c [8.1566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiFe2(PO4)2]
_chemical_formula_sum '[Li2 Fe4 P4 O16]'
_cell_volume [281.1630]
_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 0.9933 0.9206 1
Fe Fe1 2 0.0000 0.2586 0.2503 1
Fe Fe2 2 0.0000 0.7377 0.2549 1
P P3 2 0.0000 0.0129 0.5940 1
P P4 2 0.0000 0.4874 0.9004 1
O O5 4 0.2322 0.0124 0.7134 1
O O6 4 0.2356 0.4867 0.7883 1
O O7 2 0.0000 0.2090 0.4906 1
O O8 2 0.0000 0.2866 0.0039 1
O O9 2 0.0000 0.6899 0.0066 1
O O10 2 0.0000 0.8130 0.4894 1
] | 1.438 | 0.038 | 0.385 | 0.0438 |
MP | V2SO8 | data_[V8S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9025]
_cell_length_b [13.0561]
_cell_length_c [10.7647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2SO8]
_chemical_formula_sum '[V8 S4 O32]'
_cell_volume [829.5675]
_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 0.2000 0.0884 0.1661 1
S S1 4 0.0285 0.2500 0.9588 1
O O2 8 0.0309 0.6232 0.7353 1
O O3 8 0.1611 0.1556 0.0183 1
O O4 8 0.1961 0.5325 0.1393 1
O O5 4 0.0793 0.2500 0.8296 1
O O6 4 0.1979 0.7500 0.9936 1
] | 1.598 | 0.068 | 0.4068 | 0.069 |
MP | Li2Mn3SbO8 | data_[Li4Mn6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [6.0296]
_cell_length_b [6.0296]
_cell_length_c [9.8031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Li2Mn3SbO8]
_chemical_formula_sum '[Li4 Mn6 Sb2 O16]'
_cell_volume [308.6527]
_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 0.4862 1
Li Li1 2 0.3333 0.6667 0.9049 1
Mn Mn2 6 0.1605 0.8217 0.2133 1
Sb Sb3 2 0.3333 0.6667 0.4851 1
O O4 6 0.0365 0.4791 0.3501 1
O O5 6 0.1428 0.8073 0.5911 1
O O6 2 0.0000 0.0000 0.2961 1
O O7 2 0.3333 0.6667 0.1181 1
] | 1.092 | 0.0 | 0.3311 | 0.0 |
MP | LiFe5(OF2)4 | data_[Li4Fe20O16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F222]
_cell_length_a [5.5182]
_cell_length_b [9.8802]
_cell_length_c [16.5767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [LiFe5(OF2)4]
_chemical_formula_sum '[Li4 Fe20 O16 F32]'
_cell_volume [903.7787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Fe Fe1 8 0.0000 0.0000 0.1614 1
Fe Fe2 8 0.2500 0.2500 0.5910 1
Fe Fe3 4 0.2500 0.2500 0.2500 1
O O4 16 0.0044 0.1982 0.1672 1
F F5 16 0.2394 0.0418 0.5823 1
F F6 8 0.0000 0.2224 0.5000 1
F F7 8 0.2500 0.0277 0.2500 1
] | 1.718 | 0.09 | 0.4221 | 0.0857 |
MP | KLa2NbO6 | data_[K4La8Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8413]
_cell_length_b [5.8289]
_cell_length_c [8.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLa2NbO6]
_chemical_formula_sum '[K4 La8 Nb4 O24]'
_cell_volume [645.6377]
_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 0.1154 0.0000 0.4809 1
La La1 4 0.0884 0.5000 0.2049 1
La La2 4 0.1297 0.0000 0.9283 1
Nb Nb3 4 0.1593 0.5000 0.7031 1
O O4 8 0.0484 0.2688 0.7075 1
O O5 8 0.2364 0.2322 0.1678 1
O O6 4 0.0000 0.2523 0.0000 1
O O7 4 0.1771 0.5000 0.5039 1
] | 3.748 | 0.0 | 0.6018 | 0.0 |
MP | RbSr2Br5 | data_[Rb4Sr8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5537]
_cell_length_b [8.4844]
_cell_length_c [13.6241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSr2Br5]
_chemical_formula_sum '[Rb4 Sr8 Br20]'
_cell_volume [1104.3263]
_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 0.4944 0.0393 0.6711 1
Sr Sr1 4 0.0012 0.5211 0.8217 1
Sr Sr2 4 0.2452 0.5656 0.5055 1
Br Br3 4 0.0394 0.1592 0.8975 1
Br Br4 4 0.2124 0.5498 0.0037 1
Br Br5 4 0.2134 0.1673 0.1825 1
Br Br6 4 0.2239 0.6936 0.2879 1
Br Br7 4 0.4664 0.1652 0.9140 1
] | 4.279 | 0.0 | 0.6344 | 0.0 |
MP | Li2Nb4O11 | data_[Li4Nb8O22]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9669]
_cell_length_b [3.7927]
_cell_length_c [9.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Nb4O11]
_chemical_formula_sum '[Li4 Nb8 O22]'
_cell_volume [481.5619]
_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 0.1150 0.0000 0.7593 1
Nb Nb1 4 0.1287 0.5000 0.4218 1
Nb Nb2 4 0.1522 0.0000 0.1463 1
O O3 4 0.0103 0.5000 0.6867 1
O O4 4 0.1530 0.5000 0.2182 1
O O5 4 0.1641 0.0000 0.4088 1
O O6 4 0.1760 0.0000 0.9941 1
O O7 4 0.1836 0.5000 0.6513 1
O O8 2 0.0000 0.0000 0.0000 1
] | 2.55 | 0.066 | 0.5101 | 0.0675 |
MP | SeS4N3Cl5 | data_[Se4S16N12Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6949]
_cell_length_b [10.1589]
_cell_length_c [17.1122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SeS4N3Cl5]
_chemical_formula_sum '[Se4 S16 N12 Cl20]'
_cell_volume [1337.6786]
_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
[
Se Se0 4 0.1163 0.4310 0.4873 1
S S1 4 0.1078 0.1013 0.3426 1
S S2 4 0.1126 0.0907 0.6869 1
S S3 4 0.1982 0.8132 0.3255 1
S S4 4 0.2477 0.1707 0.2436 1
N N5 4 0.1234 0.9486 0.3501 1
N N6 4 0.1603 0.9435 0.6977 1
N N7 4 0.1815 0.1911 0.7504 1
Cl Cl8 4 0.0684 0.1072 0.0279 1
Cl Cl9 4 0.1066 0.3967 0.3384 1
Cl Cl10 4 0.1125 0.4565 0.6222 1
Cl Cl11 4 0.1461 0.4451 0.9737 1
Cl Cl12 4 0.1939 0.7769 0.0043 1
] | 2.34 | 0.209 | 0.4904 | 0.1611 |
MP | CsTa4P3S19 | data_[Cs4Ta16P12S76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.8935]
_cell_length_b [8.7463]
_cell_length_c [27.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CsTa4P3S19]
_chemical_formula_sum '[Cs4 Ta16 P12 S76]'
_cell_volume [3107.5698]
_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 0.0982 0.5430 0.4806 1
Ta Ta1 4 0.1168 0.3311 0.6870 1
Ta Ta2 4 0.1182 0.3316 0.8121 1
Ta Ta3 4 0.1582 0.0258 0.8877 1
Ta Ta4 4 0.1592 0.0254 0.6122 1
P P5 4 0.1030 0.6696 0.8611 1
P P6 4 0.1031 0.6688 0.6390 1
P P7 4 0.2496 0.0347 0.0005 1
S S8 4 0.0029 0.4448 0.1815 1
S S9 4 0.0031 0.4453 0.3188 1
S S10 4 0.0103 0.1634 0.8655 1
S S11 4 0.0107 0.1627 0.6347 1
S S12 4 0.0243 0.7240 0.2501 1
S S13 4 0.0378 0.7939 0.5850 1
S S14 4 0.0379 0.7932 0.9152 1
S S15 4 0.0910 0.1159 0.7499 1
S S16 4 0.1307 0.1566 0.5316 1
S S17 4 0.1315 0.1576 0.9681 1
S S18 4 0.1933 0.8285 0.6746 1
S S19 4 0.1937 0.8282 0.8254 1
S S20 4 0.1973 0.4854 0.8789 1
S S21 4 0.1978 0.4857 0.6211 1
S S22 4 0.1978 0.9114 0.0585 1
S S23 4 0.1979 0.9138 0.4415 1
S S24 4 0.2241 0.4382 0.7500 1
S S25 4 0.2298 0.1714 0.3423 1
S S26 4 0.2298 0.1718 0.1578 1
] | 1.198 | 0.0 | 0.3487 | 0.0 |
MP | HoAl3(PbO4)2 | data_[Ho4Al12Pb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [9.5280]
_cell_length_b [9.5280]
_cell_length_c [9.5280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [HoAl3(PbO4)2]
_chemical_formula_sum '[Ho4 Al12 Pb8 O32]'
_cell_volume [864.9887]
_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 0.2500 0.2500 0.7500 1
Al Al1 12 0.0000 0.2500 0.5000 1
Pb Pb2 8 0.1339 0.1339 0.1339 1
O O3 24 0.0154 0.3410 0.6590 1
O O4 8 0.1133 0.1133 0.8867 1
] | 3.118 | 0.023 | 0.5574 | 0.0295 |
MP | NdFe3(BO3)4 | data_[Nd3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.6888]
_cell_length_b [9.6888]
_cell_length_c [7.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NdFe3(BO3)4]
_chemical_formula_sum '[Nd3 Fe9 B12 O36]'
_cell_volume [628.0059]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1
Fe Fe1 9 0.0000 0.4493 0.0000 1
B B2 9 0.0000 0.5534 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0252 0.8112 0.1848 1
O O5 9 0.0000 0.1434 0.5000 1
O O6 9 0.0000 0.4100 0.5000 1
] | 2.33 | 0.009 | 0.4894 | 0.014 |
MP | CsC10 | data_[Cs12C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [12.0176]
_cell_length_b [12.0176]
_cell_length_c [12.0176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CsC10]
_chemical_formula_sum '[Cs12 C120]'
_cell_volume [1735.6265]
_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 12 0.0000 0.2227 0.5000 1
C C1 48 0.0602 0.1934 0.2168 1
C C2 48 0.0976 0.2538 0.1197 1
C C3 24 0.0000 0.2913 0.9405 1
] | 0.771 | 0.241 | 0.2698 | 0.1786 |
MP | CaGaBiB2O7 | data_[Ca4Ga4Bi4B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.7215]
_cell_length_b [7.7215]
_cell_length_c [10.8485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [CaGaBiB2O7]
_chemical_formula_sum '[Ca4 Ga4 Bi4 B8 O28]'
_cell_volume [646.8053]
_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 0.1748 0.3252 0.2106 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.0000 0.5000 1
Bi Bi3 4 0.1475 0.3525 0.7927 1
B B4 4 0.1319 0.6319 0.0322 1
B B5 4 0.2092 0.7092 0.3756 1
O O6 8 0.0461 0.9077 0.6579 1
O O7 8 0.0658 0.8010 0.0932 1
O O8 4 0.1224 0.6224 0.4467 1
O O9 4 0.1528 0.6528 0.9019 1
O O10 2 0.0000 0.5000 0.0791 1
O O11 2 0.0000 0.5000 0.6643 1
] | 1.282 | 0.907 | 0.362 | 0.429 |
MP | NaV3(SO7)2 | data_[Na3V9S6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [7.0592]
_cell_length_b [7.0592]
_cell_length_c [17.6984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NaV3(SO7)2]
_chemical_formula_sum '[Na3 V9 S6 O42]'
_cell_volume [763.7961]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
V V1 9 0.0000 0.4584 0.5000 1
S S2 6 0.0000 0.0000 0.3044 1
O O3 18 0.0845 0.5434 0.8102 1
O O4 18 0.1016 0.5483 0.3935 1
O O5 6 0.0000 0.0000 0.3850 1
] | 1.954 | 0.041 | 0.45 | 0.0465 |
MP | H4NF | data_[H8N2F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.4482]
_cell_length_b [4.4482]
_cell_length_c [7.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [H4NF]
_chemical_formula_sum '[H8 N2 F2]'
_cell_volume [123.4334]
_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
[
H H0 6 0.0758 0.5379 0.4231 1
H H1 2 0.3333 0.6667 0.2286 1
N N2 2 0.3333 0.6667 0.3747 1
F F3 2 0.3333 0.6667 0.9976 1
] | 5.959 | 0.0 | 0.7173 | 0.0 |
MP | K2TiS3 | data_[K8Ti4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8770]
_cell_length_b [8.4102]
_cell_length_c [6.5385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TiS3]
_chemical_formula_sum '[K8 Ti4 S12]'
_cell_volume [652.8043]
_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 0.1594 0.3351 0.7368 1
Ti Ti1 4 0.0000 0.0848 0.2500 1
S S2 8 0.1370 0.0068 0.0003 1
S S3 4 0.0000 0.3486 0.2500 1
] | 1.121 | 0.0 | 0.336 | 0.0 |
MP | NbCr3(AgS4)2 | data_[Nb2Cr6Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [7.3051]
_cell_length_b [7.3313]
_cell_length_c [10.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [NbCr3(AgS4)2]
_chemical_formula_sum '[Nb2 Cr6 Ag4 S16]'
_cell_volume [546.8664]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.5000 0.2963 0.7500 1
Cr Cr1 2 0.0000 0.2565 0.7500 1
Cr Cr2 2 0.2544 0.0000 0.0000 1
Cr Cr3 2 0.2633 0.5000 0.0000 1
Ag Ag4 4 0.2311 0.2219 0.3838 1
S S5 4 0.0452 0.2551 0.9835 1
S S6 4 0.2397 0.4970 0.7614 1
S S7 4 0.2497 0.0424 0.7633 1
S S8 4 0.4792 0.2472 0.9885 1
] | 0.13 | 0.028 | 0.0786 | 0.0345 |
MP | NiTe6O13 | data_[Ni6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3058]
_cell_length_b [10.3058]
_cell_length_c [19.2632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NiTe6O13]
_chemical_formula_sum '[Ni6 Te36 O78]'
_cell_volume [1771.8315]
_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
[
Ni Ni0 6 0.0000 0.0000 0.2431 1
Te Te1 18 0.0625 0.2323 0.9085 1
Te Te2 18 0.0835 0.2381 0.4049 1
O O3 18 0.0027 0.2532 0.5516 1
O O4 18 0.0542 0.1932 0.8120 1
O O5 18 0.0549 0.1847 0.0689 1
O O6 18 0.0929 0.8892 0.3065 1
O O7 6 0.0000 0.0000 0.4137 1
] | 2.977 | 0.014 | 0.5464 | 0.0199 |
MP | Ba2LaCl7 | data_[Ba8La4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5246]
_cell_length_b [8.1670]
_cell_length_c [10.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2LaCl7]
_chemical_formula_sum '[Ba8 La4 Cl28]'
_cell_volume [1141.3245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1894 0.4967 0.2865 1
La La1 4 0.0000 0.0115 0.7500 1
Cl Cl2 8 0.0872 0.1551 0.0811 1
Cl Cl3 8 0.1320 0.2489 0.4695 1
Cl Cl4 8 0.1953 0.1183 0.8587 1
Cl Cl5 4 0.0000 0.3763 0.7500 1
] | 3.251 | 0.044 | 0.5674 | 0.0492 |
MP | Ce5Zr3O16 | data_[Ce10Zr6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [10.7025]
_cell_length_b [10.8052]
_cell_length_c [5.4064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Ce5Zr3O16]
_chemical_formula_sum '[Ce10 Zr6 O32]'
_cell_volume [625.2108]
_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
[
Ce Ce0 4 0.2429 0.0000 0.5000 1
Ce Ce1 4 0.2500 0.2500 0.0087 1
Ce Ce2 2 0.0000 0.5000 0.0000 1
Zr Zr3 4 0.0000 0.2559 0.5000 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1133 0.1389 0.2909 1
O O6 8 0.1179 0.3591 0.7290 1
O O7 8 0.1286 0.1068 0.7971 1
O O8 8 0.1309 0.3854 0.2378 1
] | 1.829 | 0.04 | 0.4356 | 0.0456 |
MP | Cs2NaBiBr6 | data_[Cs8Na4Bi4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6501]
_cell_length_b [11.6501]
_cell_length_c [11.6501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaBiBr6]
_chemical_formula_sum '[Cs8 Na4 Bi4 Br24]'
_cell_volume [1581.2249]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2466 1
] | 3.177 | 0.002 | 0.5619 | 0.0042 |
MP | FeBP(HO3)2 | data_[Fe6B6P6H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P3_121]
_cell_length_a [7.6156]
_cell_length_b [7.6156]
_cell_length_c [12.9118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [FeBP(HO3)2]
_chemical_formula_sum '[Fe6 B6 P6 H12 O36]'
_cell_volume [648.5296]
_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
[
Fe Fe0 3 0.0000 0.1276 0.6667 1
Fe Fe1 3 0.0000 0.2438 0.1667 1
B B2 6 0.2498 0.5619 0.5414 1
P P3 6 0.0738 0.3246 0.9043 1
H H4 6 0.0890 0.6387 0.3204 1
H H5 6 0.2671 0.5775 0.0761 1
O O6 6 0.0236 0.2222 0.3311 1
O O7 6 0.0673 0.4695 0.4738 1
O O8 6 0.0875 0.8792 0.4893 1
O O9 6 0.1728 0.7629 0.2818 1
O O10 6 0.2153 0.5629 0.1477 1
O O11 6 0.2442 0.7258 0.6069 1
] | 4.204 | 0.014 | 0.63 | 0.0199 |
MP | SiS2 | data_[Si4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.6505]
_cell_length_b [5.6505]
_cell_length_c [8.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SiS2]
_chemical_formula_sum '[Si4 S8]'
_cell_volume [277.8850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.0000 1
S S1 8 0.2133 0.2500 0.1250 1
] | 3.241 | 0.02 | 0.5667 | 0.0264 |
MP | Tl2PS3 | data_[Tl32P16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.7275]
_cell_length_b [16.7579]
_cell_length_c [13.8963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Tl2PS3]
_chemical_formula_sum '[Tl32 P16 S48]'
_cell_volume [2731.0122]
_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
[
Tl Tl0 8 0.0700 0.1911 0.5620 1
Tl Tl1 8 0.1002 0.0449 0.3382 1
Tl Tl2 8 0.1109 0.5643 0.5608 1
Tl Tl3 8 0.1641 0.6969 0.2494 1
P P4 8 0.2080 0.1231 0.8513 1
P P5 8 0.2442 0.6302 0.0103 1
S S6 8 0.1081 0.1254 0.0886 1
S S7 8 0.1155 0.2213 0.8191 1
S S8 8 0.1287 0.0164 0.8362 1
S S9 8 0.1355 0.6253 0.7842 1
S S10 8 0.1421 0.5346 0.0362 1
S S11 8 0.1641 0.7372 0.0289 1
] | 2.395 | 0.0 | 0.4957 | 0.0 |
MP | Li5MnO3F | data_[Li20Mn4O12F4]
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 [Cm]
_cell_length_a [9.6002]
_cell_length_b [9.6202]
_cell_length_c [4.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5MnO3F]
_chemical_formula_sum '[Li20 Mn4 O12 F4]'
_cell_volume [420.7639]
_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 0.2539 0.2854 0.7564 1
Li Li1 4 0.2563 0.2173 0.2462 1
Li Li2 4 0.4941 0.2916 0.5070 1
Li Li3 4 0.4958 0.2179 0.9921 1
Li Li4 2 0.2709 0.5000 0.2611 1
Li Li5 2 0.4844 0.0000 0.5103 1
Mn Mn6 2 0.0013 0.0000 0.0141 1
Mn Mn7 2 0.2383 0.0000 0.6989 1
O O8 4 0.1210 0.1454 0.8894 1
O O9 4 0.3751 0.1532 0.6185 1
O O10 4 0.3809 0.3573 0.1230 1
F F11 4 0.1255 0.3560 0.3753 1
] | 1.323 | 0.087 | 0.3682 | 0.0835 |
MP | CdPbF6 | data_[Cd3Pb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6705]
_cell_length_b [5.6705]
_cell_length_c [15.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdPbF6]
_chemical_formula_sum '[Cd3 Pb3 F18]'
_cell_volume [424.2749]
_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
[
Cd Cd0 3 -0.0000 0.0000 0.5000 1
Pb Pb1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0107 0.6247 0.7463 1
] | 2.336 | 0.0 | 0.49 | 0.0 |
MP | CaScSi3HO9 | data_[Ca2Sc2Si6H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8666]
_cell_length_b [7.1405]
_cell_length_c [7.5864]
_cell_angle_alpha [104.4215]
_cell_angle_beta [93.6069]
_cell_angle_gamma [91.8373]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaScSi3HO9]
_chemical_formula_sum '[Ca2 Sc2 Si6 H2 O18]'
_cell_volume [359.0967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3434 0.9146 0.6685 1
Sc Sc1 2 0.3512 0.4064 0.6430 1
Si Si2 2 0.1434 0.5237 0.2784 1
Si Si3 2 0.1756 0.0900 0.2588 1
Si Si4 2 0.3663 0.7402 0.0455 1
H H5 2 0.0294 0.1610 0.6949 1
O O6 2 0.0274 0.0232 0.7100 1
O O7 2 0.0539 0.3693 0.6526 1
O O8 2 0.1017 0.2885 0.2156 1
O O9 2 0.2046 0.5948 0.0994 1
O O10 2 0.2810 0.9618 0.0815 1
O O11 2 0.3281 0.5795 0.4382 1
O O12 2 0.3338 0.1279 0.4367 1
O O13 2 0.3948 0.6737 0.8283 1
O O14 2 0.4388 0.2400 0.8159 1
] | 5.102 | 0.003 | 0.6782 | 0.0058 |
MP | CsMgBO3 | data_[Cs16Mg16B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.5087]
_cell_length_b [4.9403]
_cell_length_c [16.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsMgBO3]
_chemical_formula_sum '[Cs16 Mg16 B16 O48]'
_cell_volume [1561.8742]
_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
[
Cs Cs0 4 0.0577 0.2254 0.4585 1
Cs Cs1 4 0.2281 0.2453 0.3701 1
Cs Cs2 4 0.2717 0.2367 0.6416 1
Cs Cs3 4 0.4420 0.2227 0.9004 1
Mg Mg4 4 0.0586 0.7270 0.2808 1
Mg Mg5 4 0.1552 0.7430 0.1651 1
Mg Mg6 4 0.3447 0.7343 0.5093 1
Mg Mg7 4 0.4413 0.7192 0.7219 1
B B8 4 0.0806 0.2254 0.1958 1
B B9 4 0.1767 0.7328 0.4851 1
B B10 4 0.3231 0.7247 0.8079 1
B B11 4 0.4196 0.2174 0.6153 1
O O12 4 0.0384 0.1487 0.7331 1
O O13 4 0.0833 0.5579 0.6971 1
O O14 4 0.1191 0.1293 0.6616 1
O O15 4 0.1273 0.7358 0.3986 1
O O16 4 0.1509 0.7049 0.5490 1
O O17 4 0.2492 0.7429 0.0065 1
O O18 4 0.2501 0.7293 0.7581 1
O O19 4 0.3504 0.7122 0.8982 1
O O20 4 0.3713 0.7294 0.7692 1
O O21 4 0.3815 0.1370 0.0426 1
O O22 4 0.4165 0.5660 0.1136 1
O O23 4 0.4617 0.1570 0.1950 1
] | 3.336 | 0.002 | 0.5736 | 0.0042 |
MP | Li2Si2Ni2O7 | data_[Li8Si8Ni8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4845]
_cell_length_b [13.0211]
_cell_length_c [9.6504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Si2Ni2O7]
_chemical_formula_sum '[Li8 Si8 Ni8 O28]'
_cell_volume [575.4538]
_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 0.0280 0.2491 0.3254 1
Li Li1 4 0.2706 0.1415 0.6194 1
Si Si2 4 0.2123 0.6097 0.5324 1
Si Si3 4 0.3646 0.6769 0.0449 1
Ni Ni4 4 0.1695 0.5089 0.8093 1
Ni Ni5 4 0.4515 0.0856 0.1050 1
O O6 4 0.0760 0.6443 0.8626 1
O O7 4 0.0869 0.1655 0.0185 1
O O8 4 0.2003 0.5247 0.4012 1
O O9 4 0.2978 0.6633 0.1875 1
O O10 4 0.3421 0.1219 0.4284 1
O O11 4 0.3945 0.5491 0.7116 1
O O12 4 0.4402 0.6980 0.5397 1
] | 3.288 | 0.071 | 0.5701 | 0.0714 |
MP | Ti2Zn3(Si2O7)2 | data_[Ti8Zn12Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6998]
_cell_length_b [7.7117]
_cell_length_c [9.8050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2Zn3(Si2O7)2]
_chemical_formula_sum '[Ti8 Zn12 Si16 O56]'
_cell_volume [1071.6540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.0000 0.1859 0.7500 1
Zn Zn2 8 0.1782 0.1057 0.4112 1
Zn Zn3 4 0.0000 0.3939 0.2500 1
Si Si4 8 0.1206 0.3547 0.0994 1
Si Si5 8 0.1844 0.2916 0.7115 1
O O6 8 0.0526 0.4061 0.9107 1
O O7 8 0.0657 0.2235 0.1607 1
O O8 8 0.0830 0.0270 0.9138 1
O O9 8 0.0993 0.1594 0.6760 1
O O10 8 0.1548 0.4883 0.7343 1
O O11 8 0.2046 0.3077 0.5660 1
O O12 8 0.2182 0.2698 0.1239 1
] | 0.226 | 0.151 | 0.1182 | 0.1268 |
MP | Li3Cu2F7 | data_[Li12Cu8F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0886]
_cell_length_b [8.6391]
_cell_length_c [8.9368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cu2F7]
_chemical_formula_sum '[Li12 Cu8 F28]'
_cell_volume [534.0914]
_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 0.0640 0.6909 0.9537 1
Li Li1 4 0.2276 0.1669 0.8600 1
Li Li2 4 0.2890 0.6541 0.3046 1
Cu Cu3 4 0.1865 0.0049 0.1586 1
Cu Cu4 4 0.3705 0.0726 0.5789 1
F F5 4 0.0710 0.6734 0.7349 1
F F6 4 0.1544 0.5787 0.4540 1
F F7 4 0.1597 0.5477 0.1118 1
F F8 4 0.2003 0.2083 0.0705 1
F F9 4 0.2592 0.1073 0.3542 1
F F10 4 0.4145 0.6890 0.9446 1
F F11 4 0.4525 0.0551 0.7997 1
] | 0.615 | 0.052 | 0.2344 | 0.056 |
MP | Ge5P6O25 | data_[Ge15P18O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1326]
_cell_length_b [8.1326]
_cell_length_c [25.1938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge5P6O25]
_chemical_formula_sum '[Ge15 P18 O75]'
_cell_volume [1443.0443]
_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
[
Ge Ge0 6 0.0000 0.0000 0.1773 1
Ge Ge1 6 0.0000 0.0000 0.4320 1
Ge Ge2 3 0.0000 0.0000 0.0000 1
P P3 18 0.0214 0.2890 0.9087 1
O O4 18 0.0274 0.8135 0.4062 1
O O5 18 0.0752 0.2197 0.9586 1
O O6 18 0.0836 0.8719 0.7788 1
O O7 18 0.0873 0.8655 0.1338 1
O O8 3 -0.0000 0.0000 0.5000 1
] | 3.572 | 0.009 | 0.5901 | 0.014 |
MP | Mg30NbCdO32 | data_[Mg30Nb1Cd1O32]
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
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5909]
_cell_length_b [8.5909]
_cell_length_c [8.5872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbCdO32]
_chemical_formula_sum '[Mg30 Nb1 Cd1 O32]'
_cell_volume [633.7630]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2518 0.2518 1
Mg Mg1 8 0.2478 0.5000 0.2523 1
Mg Mg2 4 0.2496 0.2496 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.0000 0.0000 0.0000 1
Cd Cd9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2502 0.2502 0.2494 1
O O11 4 0.0000 0.2510 0.5000 1
O O12 4 0.0000 0.2609 0.0000 1
O O13 4 0.0000 0.5000 0.2532 1
O O14 4 0.2373 0.5000 0.0000 1
O O15 4 0.2485 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2622 1
O O17 2 0.5000 0.5000 0.2641 1
] | 0.134 | 0.088 | 0.0804 | 0.0842 |
MP | TaTl(GeO3)3 | data_[Ta2Tl2Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [7.1336]
_cell_length_b [7.1336]
_cell_length_c [10.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [TaTl(GeO3)3]
_chemical_formula_sum '[Ta2 Tl2 Ge6 O18]'
_cell_volume [453.3142]
_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
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.3333 0.6667 0.0000 1
Ge Ge2 6 0.3783 0.1188 0.2500 1
O O3 12 0.0055 0.2326 0.1101 1
O O4 6 0.4699 0.0689 0.7500 1
] | 3.658 | 0.009 | 0.5959 | 0.014 |
MP | NaMgBP2O11 | data_[Na6Mg6B6P12O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [9.9864]
_cell_length_b [9.9864]
_cell_length_c [14.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [NaMgBP2O11]
_chemical_formula_sum '[Na6 Mg6 B6 P12 O66]'
_cell_volume [1289.1174]
_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
[
Na Na0 6 0.2567 0.5134 0.2500 1
Mg Mg1 6 0.0216 0.5108 0.0833 1
B B2 6 0.1595 0.3189 0.7500 1
P P3 12 0.1532 0.3813 0.9282 1
O O4 12 0.0054 0.2193 0.9403 1
O O5 12 0.0811 0.3778 0.5398 1
O O6 12 0.1095 0.3405 0.3714 1
O O7 12 0.1359 0.5076 0.9764 1
O O8 12 0.1763 0.4243 0.8250 1
O O9 6 0.0000 0.2167 0.3333 1
] | 0.694 | 0.469 | 0.2529 | 0.2835 |
MP | Ba3Sc(BO2)9 | data_[Ba6Sc2B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.2402]
_cell_length_b [7.2402]
_cell_length_c [16.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3Sc(BO2)9]
_chemical_formula_sum '[Ba6 Sc2 B18 O36]'
_cell_volume [767.8519]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.1286 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
B B3 12 0.1711 0.4450 0.5785 1
B B4 6 0.1158 0.6199 0.7500 1
O O5 12 0.0154 0.2421 0.5769 1
O O6 12 0.1198 0.6099 0.5791 1
O O7 6 0.0831 0.4165 0.2500 1
O O8 6 0.1677 0.4567 0.7500 1
] | 5.294 | 0.007 | 0.6875 | 0.0115 |
MP | CrN2 | data_[Cr48N96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.6113]
_cell_length_b [5.6827]
_cell_length_c [26.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr48 N96]'
_cell_volume [3018.9824]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0435 0.0153 0.5651 1
Cr Cr1 4 0.0757 0.4779 0.7986 1
Cr Cr2 4 0.0874 0.0211 0.3739 1
Cr Cr3 4 0.1383 0.4832 0.1010 1
Cr Cr4 4 0.2012 0.5167 0.7337 1
Cr Cr5 4 0.2396 0.9782 0.4641 1
Cr Cr6 4 0.2662 0.4769 0.5398 1
Cr Cr7 4 0.2971 0.0158 0.7666 1
Cr Cr8 4 0.3638 0.0178 0.3989 1
Cr Cr9 4 0.4187 0.4753 0.6300 1
Cr Cr10 4 0.4261 0.0241 0.2050 1
Cr Cr11 4 0.4589 0.5197 0.4355 1
N N12 4 0.0009 0.4761 0.7532 1
N N13 4 0.0227 0.0127 0.4013 1
N N14 4 0.0832 0.2839 0.3388 1
N N15 4 0.0834 0.2198 0.8329 1
N N16 4 0.0899 0.2759 0.5811 1
N N17 4 0.0957 0.2287 0.0782 1
N N18 4 0.1404 0.4989 0.7652 1
N N19 4 0.1617 0.0033 0.9225 1
N N20 4 0.1655 0.5213 0.6669 1
N N21 4 0.2097 0.4949 0.5749 1
N N22 4 0.2456 0.2197 0.2496 1
N N23 4 0.2525 0.2106 0.5051 1
N N24 4 0.2543 0.2766 0.7496 1
N N25 4 0.2544 0.7144 0.4978 1
N N26 4 0.2995 0.0036 0.4267 1
N N27 4 0.3327 0.9975 0.3316 1
N N28 4 0.3468 0.4723 0.5816 1
N N29 4 0.3621 0.0078 0.2333 1
N N30 4 0.4086 0.7205 0.9173 1
N N31 4 0.4151 0.7774 0.4193 1
N N32 4 0.4209 0.2847 0.1682 1
N N33 4 0.4254 0.2181 0.6656 1
N N34 4 0.4871 0.4956 0.6002 1
N N35 4 0.4990 0.5186 0.4997 1
] | 0.064 | 0.345 | 0.0457 | 0.2302 |
MP | Co2P2NO8 | data_[Co16P16N8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5981]
_cell_length_b [13.6386]
_cell_length_c [9.1198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2P2NO8]
_chemical_formula_sum '[Co16 P16 N8 O64]'
_cell_volume [1668.4114]
_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
[
Co Co0 8 0.0822 0.3688 0.5584 1
Co Co1 8 0.1372 0.0586 0.8928 1
P P2 8 0.0763 0.1323 0.5465 1
P P3 8 0.1409 0.4382 0.9097 1
N N4 8 0.1760 0.2517 0.2233 1
O O5 8 0.0385 0.1320 0.9607 1
O O6 8 0.0556 0.3853 0.9716 1
O O7 8 0.1052 0.0733 0.4141 1
O O8 8 0.1110 0.2387 0.5313 1
O O9 8 0.1290 0.4486 0.4207 1
O O10 8 0.1302 0.0860 0.6922 1
O O11 8 0.1439 0.4110 0.7463 1
O O12 8 0.2404 0.4054 0.0029 1
] | 0.878 | 0.471 | 0.2918 | 0.2843 |
MP | La3TaO7 | data_[La12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.2168]
_cell_length_b [7.6395]
_cell_length_c [7.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La3TaO7]
_chemical_formula_sum '[La12 Ta4 O28]'
_cell_volume [669.9350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2277 0.2954 0.2500 1
La La1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1249 0.3142 0.5324 1
O O4 8 0.1303 0.0236 0.2500 1
O O5 4 0.0000 0.4380 0.2500 1
] | 3.456 | 0.0 | 0.5821 | 0.0 |
MP | Li16Ta2N8O | data_[Li48Ta6N24O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0000]
_cell_length_b [6.0000]
_cell_length_c [25.5659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li16Ta2N8O]
_chemical_formula_sum '[Li48 Ta6 N24 O3]'
_cell_volume [797.0562]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0079 0.3668 0.3096 1
Li Li1 18 0.0241 0.3896 0.8085 1
Li Li2 6 0.0000 0.0000 0.0777 1
Li Li3 6 0.0000 0.0000 0.4174 1
Ta Ta4 6 0.0000 0.0000 0.2493 1
N N5 18 0.0014 0.3116 0.2246 1
N N6 6 0.0000 0.0000 0.3262 1
O O7 3 0.0000 0.0000 0.0000 1
] | 3.402 | 0.0 | 0.5783 | 0.0 |
MP | RbNa3H4 | data_[Rb1Na3H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2859]
_cell_length_b [5.2859]
_cell_length_c [5.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbNa3H4]
_chemical_formula_sum '[Rb1 Na3 H4]'
_cell_volume [147.6908]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Na Na1 3 0.0000 0.0000 0.5000 1
H H2 3 0.0000 0.5000 0.5000 1
H H3 1 0.0000 0.0000 0.0000 1
] | 2.551 | 0.1 | 0.5102 | 0.0929 |
MP | Na3DyBr6 | data_[Na6Dy2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4148]
_cell_length_b [7.7368]
_cell_length_c [13.1775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3DyBr6]
_chemical_formula_sum '[Na6 Dy2 Br12]'
_cell_volume [626.3023]
_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 0.2709 0.5596 0.2570 1
Na Na1 2 0.5000 0.0000 0.5000 1
Dy Dy2 2 0.0000 0.0000 0.0000 1
Br Br3 4 0.1087 0.5635 0.7397 1
Br Br4 4 0.2493 0.1955 0.5769 1
Br Br5 4 0.3742 0.6807 0.5616 1
] | 4.504 | 0.0 | 0.6471 | 0.0 |
MP | Li3Mo2(PO4)3 | data_[Li12Mo8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6366]
_cell_length_b [8.9818]
_cell_length_c [15.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mo2(PO4)3]
_chemical_formula_sum '[Li12 Mo8 P12 O48]'
_cell_volume [954.8674]
_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 0.0019 0.7224 0.6787 1
Li Li1 4 0.2817 0.5149 0.3494 1
Li Li2 4 0.3938 0.5894 0.8119 1
Mo Mo3 4 0.1342 0.5386 0.8901 1
Mo Mo4 4 0.3524 0.5303 0.6072 1
P P5 4 0.0346 0.1078 0.1491 1
P P6 4 0.2654 0.6166 0.1538 1
P P7 4 0.4458 0.2496 0.9894 1
O O8 4 0.0166 0.2394 0.6910 1
O O9 4 0.1222 0.5090 0.7446 1
O O10 4 0.1345 0.5732 0.1921 1
O O11 4 0.1545 0.1126 0.1043 1
O O12 4 0.1657 0.5876 0.0334 1
O O13 4 0.1707 0.5489 0.4353 1
O O14 4 0.2466 0.1815 0.4369 1
O O15 4 0.2933 0.7122 0.6766 1
O O16 4 0.4007 0.6299 0.9482 1
O O17 4 0.4487 0.1676 0.8996 1
O O18 4 0.4517 0.5257 0.2220 1
O O19 4 0.4860 0.1391 0.0803 1
] | 4.152 | 0.009 | 0.6269 | 0.014 |
MP | Fe(BO2)2 | data_[Fe4B8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6730]
_cell_length_b [5.7000]
_cell_length_c [4.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe(BO2)2]
_chemical_formula_sum '[Fe4 B8 O16]'
_cell_volume [234.2053]
_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 0.0000 0.3375 0.7500 1
B B1 8 0.1887 0.1077 0.3789 1
O O2 8 0.1412 0.0837 0.0377 1
O O3 8 0.1472 0.3468 0.4753 1
] | 3.803 | 0.015 | 0.6054 | 0.021 |
MP | Li3Fe8O3F13 | data_[Li6Fe16O6F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9664]
_cell_length_b [6.2513]
_cell_length_c [10.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3Fe8O3F13]
_chemical_formula_sum '[Li6 Fe16 O6 F26]'
_cell_volume [669.7114]
_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 0.1932 0.0000 0.5718 1
Li Li1 2 0.3139 0.5000 0.4300 1
Li Li2 2 0.4908 0.5000 0.9895 1
Fe Fe3 4 0.0046 0.2439 0.7528 1
Fe Fe4 4 0.2399 0.2414 0.9916 1
Fe Fe5 4 0.4979 0.2396 0.2497 1
Fe Fe6 2 0.2363 0.5000 0.7337 1
Fe Fe7 2 0.2555 0.0000 0.2656 1
O O8 2 0.1038 0.0000 0.8775 1
O O9 2 0.1400 0.5000 0.8808 1
O O10 2 0.3562 0.0000 0.1235 1
F F11 4 0.1165 0.2177 0.1346 1
F F12 4 0.1255 0.2428 0.6304 1
F F13 4 0.3699 0.2843 0.8705 1
F F14 4 0.3789 0.2505 0.3650 1
F F15 2 0.1183 0.0000 0.3677 1
F F16 2 0.1213 0.5000 0.3632 1
F F17 2 0.3738 0.5000 0.6270 1
F F18 2 0.3830 0.5000 0.1216 1
F F19 2 0.3842 0.0000 0.6508 1
] | 2.348 | 0.071 | 0.4912 | 0.0714 |
MP | LiTiFeO4 | data_[Li4Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9680]
_cell_length_b [5.9907]
_cell_length_c [8.4885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiTiFeO4]
_chemical_formula_sum '[Li4 Ti4 Fe4 O16]'
_cell_volume [303.4871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0327 0.7554 1
O O4 8 0.2338 0.2500 0.9819 1
] | 1.663 | 0.098 | 0.4152 | 0.0914 |
MP | MoH8N2O5F2 | data_[Mo2H16N4O10F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6312]
_cell_length_b [7.4674]
_cell_length_c [8.7827]
_cell_angle_alpha [82.0353]
_cell_angle_beta [71.6018]
_cell_angle_gamma [87.1148]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoH8N2O5F2]
_chemical_formula_sum '[Mo2 H16 N4 O10 F4]'
_cell_volume [408.6816]
_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 2 0.1904 0.2644 0.7340 1
H H1 2 0.0767 0.6299 0.5991 1
H H2 2 0.1684 0.8351 0.6215 1
H H3 2 0.1700 0.2693 0.0338 1
H H4 2 0.3055 0.7268 0.4601 1
H H5 2 0.3502 0.6528 0.0764 1
H H6 2 0.4286 0.1182 0.2167 1
H H7 2 0.4659 0.6485 0.0281 1
H H8 2 0.4837 0.6227 0.6126 1
N N9 2 0.2108 0.7081 0.5816 1
N N10 2 0.2993 0.1836 0.1889 1
O O11 2 0.0417 0.0416 0.8287 1
O O12 2 0.0978 0.0575 0.6509 1
O O13 2 0.1164 0.3276 0.9449 1
O O14 2 0.3241 0.6055 0.6782 1
O O15 2 0.4574 0.2122 0.7082 1
F F16 2 0.0399 0.5698 0.2988 1
F F17 2 0.2945 0.3531 0.4828 1
] | 1.675 | 0.594 | 0.4167 | 0.3307 |
MP | Li2CrP2O7 | data_[Li8Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5766]
_cell_length_b [5.6328]
_cell_length_c [7.9773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CrP2O7]
_chemical_formula_sum '[Li8 Cr4 P8 O28]'
_cell_volume [578.8793]
_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
[
Li Li0 8 0.2197 0.1557 0.3102 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
P P2 8 0.1131 0.3610 0.8562 1
O O3 8 0.1124 0.2273 0.0286 1
O O4 8 0.1195 0.1822 0.7147 1
O O5 8 0.1941 0.4475 0.4169 1
O O6 4 0.0000 0.4929 0.7500 1
] | 3.491 | 0.036 | 0.5846 | 0.042 |
MP | Li4CrP2O9 | data_[Li16Cr4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4906]
_cell_length_b [6.7695]
_cell_length_c [7.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4CrP2O9]
_chemical_formula_sum '[Li16 Cr4 P8 O36]'
_cell_volume [694.6596]
_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 0.2460 0.5000 1
Li Li1 4 0.0979 0.0000 0.7384 1
Li Li2 4 0.1249 0.5000 0.1963 1
Li Li3 4 0.2500 0.2500 0.0000 1
Cr Cr4 4 0.2500 0.2500 0.5000 1
P P5 4 0.1024 0.5000 0.7419 1
P P6 4 0.1271 0.0000 0.2044 1
O O7 8 0.1298 0.3085 0.6245 1
O O8 8 0.1828 0.1938 0.2609 1
O O9 4 0.0026 0.5000 0.2637 1
O O10 4 0.0352 0.0000 0.3115 1
O O11 4 0.1295 0.0000 0.9897 1
O O12 4 0.1533 0.5000 0.9320 1
O O13 4 0.2379 0.0000 0.5821 1
] | 0.176 | 0.042 | 0.0985 | 0.0474 |
MP | Ba(SmS2)2 | data_[Ba4Sm8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3586]
_cell_length_b [4.1458]
_cell_length_c [14.8651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(SmS2)2]
_chemical_formula_sum '[Ba4 Sm8 S16]'
_cell_volume [761.6337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2455 0.7500 0.3406 1
Sm Sm1 4 0.0752 0.7500 0.1072 1
Sm Sm2 4 0.0757 0.7500 0.6039 1
S S3 4 0.0169 0.2500 0.7170 1
S S4 4 0.0774 0.7500 0.9207 1
S S5 4 0.1295 0.2500 0.4794 1
S S6 4 0.2105 0.2500 0.1723 1
] | 1.759 | 0.0 | 0.4272 | 0.0 |
MP | Ca21(Cd2Bi9)2 | data_[Ca84Cd16Bi72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9663]
_cell_length_b [17.1788]
_cell_length_c [17.7277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca21(Cd2Bi9)2]
_chemical_formula_sum '[Ca84 Cd16 Bi72]'
_cell_volume [5467.1317]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0534 0.3759 0.6155 1
Ca Ca1 8 0.0720 0.3319 0.8461 1
Ca Ca2 8 0.0853 0.1581 0.3528 1
Ca Ca3 8 0.0867 0.1635 0.1451 1
Ca Ca4 8 0.1112 0.1189 0.5755 1
Ca Ca5 8 0.1155 0.3734 0.0560 1
Ca Ca6 8 0.1366 0.1333 0.9394 1
Ca Ca7 8 0.1561 0.3375 0.4351 1
Ca Ca8 8 0.2475 0.1773 0.7570 1
Ca Ca9 4 0.0958 0.5000 0.2547 1
Ca Ca10 4 0.2343 0.5000 0.9077 1
Ca Ca11 4 0.2468 0.5000 0.5795 1
Cd Cd12 8 0.2304 0.3767 0.7535 1
Cd Cd13 4 0.0059 0.0000 0.7968 1
Cd Cd14 4 0.1592 0.0000 0.7542 1
Bi Bi15 8 0.0703 0.1551 0.7558 1
Bi Bi16 8 0.0789 0.3188 0.2556 1
Bi Bi17 8 0.2310 0.3020 0.6032 1
Bi Bi18 8 0.2432 0.3005 0.9096 1
Bi Bi19 4 0.0000 0.2434 0.0000 1
Bi Bi20 4 0.0000 0.2445 0.5000 1
Bi Bi21 4 0.0371 0.5000 0.9217 1
Bi Bi22 4 0.0502 0.0000 0.4320 1
Bi Bi23 4 0.0665 0.0000 0.0556 1
Bi Bi24 4 0.0767 0.5000 0.4631 1
Bi Bi25 4 0.1081 0.5000 0.7420 1
Bi Bi26 4 0.1527 0.0000 0.2583 1
Bi Bi27 4 0.2367 0.5000 0.1096 1
Bi Bi28 4 0.2490 0.5000 0.3810 1
] | 0.152 | 0.0 | 0.0883 | 0.0 |
MP | Cs2HgI4 | data_[Cs4Hg2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1414]
_cell_length_b [8.6150]
_cell_length_c [11.2866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs2HgI4]
_chemical_formula_sum '[Cs4 Hg2 I8]'
_cell_volume [743.7059]
_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 0.1977 0.7500 0.5349 1
Cs Cs1 2 0.2998 0.7500 0.0903 1
Hg Hg2 2 0.1849 0.2500 0.2765 1
I I3 4 0.0395 0.0137 0.7852 1
I I4 2 0.3561 0.2500 0.5465 1
I I5 2 0.4247 0.2500 0.1448 1
] | 2.041 | 0.0 | 0.4596 | 0.0 |
MP | Mn3CdTe4 | data_[Mn9Cd3Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5677]
_cell_length_b [4.5677]
_cell_length_c [44.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn3CdTe4]
_chemical_formula_sum '[Mn9 Cd3 Te12]'
_cell_volume [802.1788]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.2489 1
Mn Mn1 3 0.0000 0.0000 0.5000 1
Mn Mn2 3 0.0000 0.0000 0.7503 1
Cd Cd3 3 0.0000 0.0000 0.0005 1
Te Te4 3 0.0000 0.0000 0.0647 1
Te Te5 3 0.0000 0.0000 0.3104 1
Te Te6 3 0.0000 0.0000 0.5626 1
Te Te7 3 0.0000 0.0000 0.8127 1
] | 0.177 | 0.033 | 0.0989 | 0.0392 |
MP | ZnSiO3 | data_[Zn8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4287]
_cell_length_b [9.3124]
_cell_length_c [5.2993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnSiO3]
_chemical_formula_sum '[Zn8 Si8 O24]'
_cell_volume [457.4909]
_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
[
Zn Zn0 4 0.2502 0.1460 0.5230 1
Zn Zn1 4 0.2552 0.0048 0.0297 1
Si Si2 4 0.0463 0.6629 0.7526 1
Si Si3 4 0.4443 0.6669 0.1871 1
O O4 4 0.1032 0.7387 0.5080 1
O O5 4 0.1242 0.5065 0.7784 1
O O6 4 0.1320 0.1635 0.8028 1
O O7 4 0.3621 0.5219 0.2532 1
O O8 4 0.3773 0.1597 0.2516 1
O O9 4 0.3978 0.7039 0.8761 1
] | 3.337 | 0.059 | 0.5737 | 0.0618 |
MP | Zr4H22N4O3F20 | data_[Zr16H88N16O12F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [23.8321]
_cell_length_b [6.9018]
_cell_length_c [15.2281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zr4H22N4O3F20]
_chemical_formula_sum '[Zr16 H88 N16 O12 F80]'
_cell_volume [2189.6080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1524 0.0260 0.2310 1
Zr Zr1 4 0.2863 0.9532 0.1701 1
Zr Zr2 4 0.4400 0.0472 0.9103 1
Zr Zr3 4 0.4968 0.4559 0.4961 1
H H4 4 0.0152 0.4648 0.2724 1
H H5 4 0.0471 0.3687 0.7274 1
H H6 4 0.0497 0.4000 0.2024 1
H H7 4 0.0840 0.0801 0.3475 1
H H8 4 0.1295 0.4765 0.5565 1
H H9 4 0.1391 0.4137 0.1435 1
H H10 4 0.1568 0.1320 0.4181 1
H H11 4 0.1576 0.4586 0.0647 1
H H12 4 0.1749 0.3665 0.8844 1
H H13 4 0.2363 0.3403 0.9871 1
H H14 4 0.2716 0.3298 0.3176 1
H H15 4 0.2733 0.4337 0.8441 1
H H16 4 0.2839 0.1211 0.4828 1
H H17 4 0.2881 0.2041 0.9473 1
H H18 4 0.2981 0.4998 0.7633 1
H H19 4 0.3424 0.4437 0.3870 1
H H20 4 0.3554 0.0483 0.5490 1
H H21 4 0.3827 0.3711 0.1822 1
H H22 4 0.3834 0.3914 0.6949 1
H H23 4 0.4190 0.4859 0.6323 1
H H24 4 0.4528 0.4872 0.2603 1
H H25 4 0.4791 0.0143 0.1447 1
N N26 4 0.0221 0.4971 0.7120 1
N N27 4 0.0944 0.2781 0.9091 1
N N28 4 0.2965 0.4576 0.3279 1
N N29 4 0.4103 0.4940 0.1923 1
O O30 4 0.1221 0.1317 0.3464 1
O O31 4 0.2069 0.4389 0.9426 1
O O32 4 0.3195 0.1116 0.5528 1
F F33 4 0.0116 0.2522 0.5368 1
F F34 4 0.0127 0.4212 0.3804 1
F F35 4 0.0167 0.0024 0.8810 1
F F36 4 0.0170 0.3473 0.0252 1
F F37 4 0.0457 0.0670 0.1614 1
F F38 4 0.1023 0.0278 0.0712 1
F F39 4 0.1255 0.2283 0.7625 1
F F40 4 0.1368 0.3652 0.2024 1
F F41 4 0.2072 0.0820 0.5366 1
F F42 4 0.2154 0.1778 0.7219 1
F F43 4 0.2201 0.8415 0.6850 1
F F44 4 0.2301 0.1188 0.3584 1
F F45 4 0.3021 0.3386 0.6832 1
F F46 4 0.3160 0.7808 0.6521 1
F F47 4 0.3350 0.9757 0.3337 1
F F48 4 0.3956 0.0706 0.7484 1
F F49 4 0.4166 0.0318 0.0250 1
F F50 4 0.4174 0.3481 0.8860 1
F F51 4 0.4230 0.4301 0.5266 1
F F52 4 0.4258 0.2557 0.3734 1
] | 2.744 | 0.238 | 0.5272 | 0.177 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5667]
_cell_length_b [5.5667]
_cell_length_c [13.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [423.5917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.0000 0.0000 0.2084 1
] | 0.519 | 0.119 | 0.2101 | 0.106 |
MP | K2LiTe2 | data_[K2Li1Te2]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [13.9354]
_cell_length_b [13.9354]
_cell_length_c [17.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2LiTe2]
_chemical_formula_sum '[K2 Li1 Te2]'
_cell_volume [3328.6420]
_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 0.5000 0.5000 0.3309 1
Li Li1 1 0.5000 0.5000 0.0000 1
Te Te2 2 0.5000 0.5000 0.1519 1
] | 0.0 | 1.017 | 0.0 | 0.4586 |
MP | CsNaS | data_[Cs2Na2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.8430]
_cell_length_b [4.8430]
_cell_length_c [7.9763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CsNaS]
_chemical_formula_sum '[Cs2 Na2 S2]'
_cell_volume [187.0839]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.3482 1
Na Na1 2 0.0000 0.0000 0.0000 1
S S2 2 0.0000 0.5000 0.8073 1
] | 2.413 | 0.0 | 0.4974 | 0.0 |
MP | K2LiAlP2 | data_[K8Li4Al4P8]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.1626]
_cell_length_b [14.9119]
_cell_length_c [6.1242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2LiAlP2]
_chemical_formula_sum '[K8 Li4 Al4 P8]'
_cell_volume [562.7871]
_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 0.2273 0.3268 0.5000 1
Li Li1 4 0.0000 0.5000 0.2500 1
Al Al2 4 0.0000 0.0000 0.2500 1
P P3 8 0.2211 0.9116 0.0000 1
] | 1.885 | 0.0 | 0.4421 | 0.0 |
MP | CaH6PtO6 | data_[Ca2H12Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.9845]
_cell_length_b [5.9845]
_cell_length_c [10.4109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CaH6PtO6]
_chemical_formula_sum '[Ca2 H12 Pt2 O12]'
_cell_volume [322.9053]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.2500 1
H H1 12 0.0961 0.3359 0.8475 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0743 0.3071 0.3867 1
] | 2.014 | 0.15 | 0.4567 | 0.1261 |
MP | NdScS3 | data_[Nd4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1701]
_cell_length_b [9.6094]
_cell_length_c [6.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdScS3]
_chemical_formula_sum '[Nd4 Sc4 S12]'
_cell_volume [448.9249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0974 0.2500 0.0379 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
S S2 8 0.1884 0.5625 0.8218 1
S S3 4 0.0373 0.7500 0.3713 1
] | 1.859 | 0.0 | 0.4391 | 0.0 |
MP | Sr3UO6 | data_[Sr6U2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0530]
_cell_length_b [6.2842]
_cell_length_c [10.5807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3UO6]
_chemical_formula_sum '[Sr6 U2 O12]'
_cell_volume [331.4434]
_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 0.2717 0.0488 0.7572 1
Sr Sr1 2 0.5000 0.0000 0.5000 1
U U2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1062 0.0625 0.2241 1
O O4 4 0.2501 0.7272 0.0767 1
O O5 4 0.3317 0.1764 0.0498 1
] | 2.213 | 0.0 | 0.4777 | 0.0 |
MP | LiMnF3 | data_[Li16Mn16F48]
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 [Pbca]
_cell_length_a [5.7399]
_cell_length_b [19.7168]
_cell_length_c [9.3145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li16 Mn16 F48]'
_cell_volume [1054.1474]
_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
[
Li Li0 8 0.0447 0.7269 0.3352 1
Li Li1 8 0.1687 0.0311 0.1668 1
Mn Mn2 8 0.1575 0.1218 0.8446 1
Mn Mn3 8 0.1621 0.1205 0.4626 1
F F4 8 0.0100 0.6750 0.8409 1
F F5 8 0.0325 0.6804 0.5147 1
F F6 8 0.1470 0.1941 0.3059 1
F F7 8 0.1553 0.5516 0.3341 1
F F8 8 0.1645 0.5723 0.0138 1
F F9 8 0.1811 0.5680 0.6647 1
] | 3.76 | 0.039 | 0.6026 | 0.0447 |
MP | Ca2Mn2V3AgO12 | data_[Ca16Mn16V24Ag8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.7413]
_cell_length_b [12.7413]
_cell_length_c [12.8457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca2Mn2V3AgO12]
_chemical_formula_sum '[Ca16 Mn16 V24 Ag8 O96]'
_cell_volume [2085.3842]
_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 16 0.1212 0.2500 0.8750 1
Mn Mn1 16 0.0000 0.2500 0.1250 1
V V2 16 0.1280 0.2500 0.3750 1
V V3 8 0.0000 0.0000 0.0000 1
Ag Ag4 8 0.0000 0.0000 0.2500 1
O O5 32 0.0419 0.2014 0.2824 1
O O6 32 0.0575 0.0947 0.5801 1
O O7 32 0.1572 0.2153 0.0730 1
] | 2.009 | 0.01 | 0.4561 | 0.0152 |
MP | KIO3 | data_[K3I3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.3361]
_cell_length_b [6.3361]
_cell_length_c [8.0271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KIO3]
_chemical_formula_sum '[K3 I3 O9]'
_cell_volume [279.0799]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0070 1
I I1 3 0.0000 0.0000 0.5051 1
O O2 9 0.0370 0.5185 0.0643 1
] | 2.568 | 0.007 | 0.5118 | 0.0115 |
MP | Li3MnPCO7 | data_[Li6Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0206]
_cell_length_b [6.5809]
_cell_length_c [8.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3MnPCO7]
_chemical_formula_sum '[Li6 Mn2 P2 C2 O14]'
_cell_volume [283.5265]
_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 0.2292 0.5217 0.2677 1
Li Li1 2 0.2994 0.2500 0.8966 1
Mn Mn2 2 0.2811 0.7500 0.6587 1
P P3 2 0.2374 0.2500 0.5934 1
C C4 2 0.1706 0.7500 0.9606 1
O O5 4 0.3484 0.0656 0.6941 1
O O6 2 0.0120 0.2500 0.1609 1
O O7 2 0.0764 0.7500 0.4217 1
O O8 2 0.0983 0.7500 0.1007 1
O O9 2 0.3250 0.2500 0.4282 1
O O10 2 0.4190 0.7500 0.9364 1
] | 3.942 | 0.05 | 0.6142 | 0.0544 |
MP | KNbV2O8 | data_[K4Nb4V8O32]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.2018]
_cell_length_b [5.6825]
_cell_length_c [8.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNbV2O8]
_chemical_formula_sum '[K4 Nb4 V8 O32]'
_cell_volume [752.1821]
_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 0.1257 0.7500 0.0507 1
Nb Nb1 4 0.1164 0.2500 0.6900 1
V V2 4 0.0290 0.2500 0.2905 1
V V3 4 0.2127 0.7500 0.4874 1
O O4 8 0.0360 0.5011 0.7688 1
O O5 8 0.1995 0.0069 0.6010 1
O O6 4 0.0516 0.2500 0.4882 1
O O7 4 0.1200 0.2500 0.1884 1
O O8 4 0.1337 0.7500 0.3590 1
O O9 4 0.1845 0.2500 0.8836 1
] | 2.405 | 0.007 | 0.4967 | 0.0115 |
MP | LiMnOF2 | data_[Li8Mn8O8F16]
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 [Pca2_1]
_cell_length_a [9.0038]
_cell_length_b [10.0006]
_cell_length_c [5.6276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiMnOF2]
_chemical_formula_sum '[Li8 Mn8 O8 F16]'
_cell_volume [506.7322]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1623 0.5480 0.9475 1
Li Li1 4 0.1824 0.9393 0.5296 1
Mn Mn2 4 0.0033 0.7374 0.2546 1
Mn Mn3 4 0.1597 0.2646 0.2495 1
O O4 4 0.0203 0.3364 0.4533 1
O O5 4 0.1717 0.3449 0.8997 1
F F6 4 0.0059 0.8301 0.5793 1
F F7 4 0.1534 0.8804 0.2011 1
F F8 4 0.1746 0.6017 0.2761 1
F F9 4 0.1907 0.1255 0.6093 1
] | 1.123 | 0.101 | 0.3364 | 0.0936 |
MP | LiAlSiO4 | data_[Li12Al12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [10.5877]
_cell_length_b [10.5877]
_cell_length_c [11.3835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [LiAlSiO4]
_chemical_formula_sum '[Li12 Al12 Si12 O48]'
_cell_volume [1105.1257]
_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
[
Li Li0 6 0.0000 0.5000 0.3388 1
Li Li1 3 0.0000 0.0000 0.1667 1
Li Li2 3 0.0000 0.5000 0.6667 1
Al Al3 6 0.0000 0.2509 0.1667 1
Al Al4 6 0.2513 0.7487 0.8333 1
Si Si5 6 0.0000 0.2475 0.6667 1
Si Si6 6 0.2482 0.7518 0.3333 1
O O7 12 0.0869 0.1979 0.7576 1
O O8 12 0.0964 0.3994 0.0729 1
O O9 12 0.1060 0.3997 0.5961 1
O O10 12 0.2001 0.5916 0.9175 1
] | 4.849 | 0.007 | 0.6655 | 0.0115 |
MP | Zn2Ga2S5 | data_[Zn4Ga4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.7433]
_cell_length_b [3.7433]
_cell_length_c [30.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Zn2Ga2S5]
_chemical_formula_sum '[Zn4 Ga4 S10]'
_cell_volume [368.7350]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.1908 1
Zn Zn1 2 0.3333 0.6667 0.9325 1
Ga Ga2 2 0.0000 0.0000 0.3099 1
Ga Ga3 2 0.3333 0.6667 0.5840 1
S S4 2 0.3333 0.6667 0.0549 1
S S5 2 0.3333 0.6667 0.2643 1
S S6 2 0.3333 0.6667 0.4569 1
S S7 2 0.3333 0.6667 0.6596 1
S S8 2 0.3333 0.6667 0.8491 1
] | 0.0 | 0.137 | 0.0 | 0.1179 |
MP | CsMnF3 | data_[Cs6Mn6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3306]
_cell_length_b [6.3306]
_cell_length_c [15.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsMnF3]
_chemical_formula_sum '[Cs6 Mn6 F18]'
_cell_volume [533.8948]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.0976 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.3333 0.6667 0.6518 1
Mn Mn3 2 0.0000 0.0000 0.0000 1
F F4 12 0.1654 0.8346 0.5793 1
F F5 6 0.0449 0.5225 0.7500 1
] | 3.456 | 0.0 | 0.5821 | 0.0 |
MP | NaVSiCO7 | data_[Na2V2Si2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4077]
_cell_length_b [6.4261]
_cell_length_c [9.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaVSiCO7]
_chemical_formula_sum '[Na2 V2 Si2 C2 O14]'
_cell_volume [314.4141]
_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 2 0.2352 0.5142 0.7761 1
V V1 2 0.2018 0.7341 0.3438 1
Si Si2 2 0.2752 0.2402 0.4380 1
C C3 2 0.2776 0.7565 0.0801 1
O O4 2 0.0569 0.7504 0.1402 1
O O5 2 0.1052 0.2544 0.5835 1
O O6 2 0.2051 0.0401 0.3377 1
O O7 2 0.2136 0.4531 0.3414 1
O O8 2 0.3102 0.7555 0.9469 1
O O9 2 0.4310 0.7441 0.5019 1
O O10 2 0.4533 0.7595 0.1888 1
] | 1.843 | 0.09 | 0.4372 | 0.0857 |
MP | CaNdCrO4 | data_[Ca4Nd4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.4316]
_cell_length_b [11.9147]
_cell_length_c [5.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaNdCrO4]
_chemical_formula_sum '[Ca4 Nd4 Cr4 O16]'
_cell_volume [365.7033]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3971 0.4806 1
Nd Nd1 4 0.0000 0.1118 0.5186 1
Cr Cr2 4 0.0000 0.2504 0.0022 1
O O3 8 0.2478 0.2725 0.7486 1
O O4 4 0.0000 0.0773 0.9352 1
O O5 4 0.0000 0.4179 0.0662 1
] | 2.705 | 0.046 | 0.5239 | 0.0509 |
MP | Sn(S4I)4 | data_[Sn8S128I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [22.9173]
_cell_length_b [23.5740]
_cell_length_c [12.4394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Sn(S4I)4]
_chemical_formula_sum '[Sn8 S128 I32]'
_cell_volume [6720.3871]
_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
[
Sn Sn0 8 0.0000 0.0000 0.0020 1
S S1 16 0.0046 0.3501 0.2687 1
S S2 16 0.0047 0.0981 0.6360 1
S S3 16 0.0104 0.3554 0.9983 1
S S4 16 0.0686 0.1705 0.4355 1
S S5 16 0.0765 0.1786 0.8164 1
S S6 16 0.0853 0.2528 0.4835 1
S S7 16 0.0905 0.2585 0.7538 1
S S8 16 0.1103 0.0017 0.3656 1
I I9 16 0.0018 0.0940 0.1275 1
I I10 16 0.0972 0.4989 0.3782 1
] | 1.798 | 0.0 | 0.4319 | 0.0 |
MP | Cs3VSe4 | data_[Cs6V2Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.6945]
_cell_length_b [8.6945]
_cell_length_c [8.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Cs3VSe4]
_chemical_formula_sum '[Cs6 V2 Se8]'
_cell_volume [657.2472]
_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 6 0.0000 0.0000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
Se Se2 8 0.1536 0.1536 0.8464 1
] | 1.489 | 0.0 | 0.3921 | 0.0 |
MP | Na3U6CrF30 | data_[Na6U12Cr2F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [9.9040]
_cell_length_b [9.9040]
_cell_length_c [13.0737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Na3U6CrF30]
_chemical_formula_sum '[Na6 U12 Cr2 F60]'
_cell_volume [1110.5724]
_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 0.3333 0.6667 0.8374 1
Na Na1 2 0.0000 0.0000 0.0000 1
U U2 12 0.0754 0.4001 0.1017 1
Cr Cr3 2 0.0000 0.0000 0.2500 1
F F4 12 0.0857 0.1828 0.1612 1
F F5 12 0.1154 0.3068 0.4807 1
F F6 12 0.1204 0.5328 0.9491 1
F F7 12 0.1312 0.4334 0.2842 1
F F8 12 0.1708 0.5115 0.6374 1
] | 0.197 | 0.004 | 0.107 | 0.0073 |
MP | Rb2P3 | data_[Rb16P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.0939]
_cell_length_b [9.7943]
_cell_length_c [14.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Rb2P3]
_chemical_formula_sum '[Rb16 P24]'
_cell_volume [1325.7106]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.2231 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
P P2 16 0.2063 0.0000 0.0729 1
P P3 8 0.0000 0.0000 0.1466 1
] | 0.764 | 0.0 | 0.2683 | 0.0 |
MP | CaMn(SiO3)2 | data_[Ca4Mn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0756]
_cell_length_b [9.2650]
_cell_length_c [5.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaMn(SiO3)2]
_chemical_formula_sum '[Ca4 Mn4 Si8 O24]'
_cell_volume [482.1428]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2991 0.7500 1
Mn Mn1 4 0.0000 0.0956 0.2500 1
Si Si2 8 0.2124 0.4087 0.2597 1
O O3 8 0.1204 0.0928 0.6547 1
O O4 8 0.1355 0.2581 0.1703 1
O O5 8 0.1524 0.4833 0.4954 1
] | 2.832 | 0.01 | 0.5346 | 0.0152 |
MP | Cs2RbYBr6 | data_[Cs8Rb4Y4Br24]
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
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1723]
_cell_length_b [12.1723]
_cell_length_c [12.1723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbYBr6]
_chemical_formula_sum '[Cs8 Rb4 Y4 Br24]'
_cell_volume [1803.4861]
_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
Y Y2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2301 1
] | 4.171 | 0.012 | 0.6281 | 0.0176 |
MP | Zn2SiO4 | data_[Zn36Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1506]
_cell_length_b [14.1506]
_cell_length_c [9.4207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zn2SiO4]
_chemical_formula_sum '[Zn36 Si18 O72]'
_cell_volume [1633.6822]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 18 0.0151 0.8061 0.0841 1
Zn Zn1 18 0.0217 0.8081 0.4183 1
Si Si2 18 0.0143 0.8040 0.7505 1
O O3 18 0.0027 0.6820 0.7484 1
O O4 18 0.0758 0.8703 0.8963 1
O O5 18 0.0803 0.8739 0.6074 1
O O6 18 0.1041 0.8889 0.2491 1
] | 2.754 | 0.0 | 0.5281 | 0.0 |
MP | EuTm2O4 | data_[Eu4Tm8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9690]
_cell_length_b [3.3612]
_cell_length_c [11.8336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuTm2O4]
_chemical_formula_sum '[Eu4 Tm8 O16]'
_cell_volume [396.5211]
_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
[
Eu Eu0 4 0.2484 0.2500 0.6490 1
Tm Tm1 4 0.0767 0.2500 0.8875 1
Tm Tm2 4 0.0767 0.2500 0.3899 1
O O3 4 0.0152 0.7500 0.2834 1
O O4 4 0.0762 0.2500 0.0772 1
O O5 4 0.1248 0.7500 0.5196 1
O O6 4 0.2115 0.7500 0.8270 1
] | 0.43 | 0.021 | 0.1855 | 0.0275 |
MP | AgBiPbS3 | data_[Ag2Bi2Pb2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0992]
_cell_length_b [5.7979]
_cell_length_c [12.2799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [AgBiPbS3]
_chemical_formula_sum '[Ag2 Bi2 Pb2 S6]'
_cell_volume [291.8537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.9999 1
Bi Bi1 2 0.0000 0.0000 0.6673 1
Pb Pb2 2 0.0000 0.0000 0.3319 1
S S3 2 0.0000 0.5000 0.0106 1
S S4 2 0.0000 0.5000 0.3311 1
S S5 2 0.0000 0.5000 0.6593 1
] | 0.068 | 0.04 | 0.0479 | 0.0456 |
MP | K2Cr3O10 | data_[K8Cr12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6558]
_cell_length_b [18.2481]
_cell_length_c [9.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cr3O10]
_chemical_formula_sum '[K8 Cr12 O40]'
_cell_volume [1054.0983]
_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 0.0901 0.1963 0.5639 1
K K1 4 0.4948 0.0907 0.1284 1
Cr Cr2 4 0.0811 0.5035 0.8431 1
Cr Cr3 4 0.2547 0.5908 0.6684 1
Cr Cr4 4 0.4192 0.7205 0.9624 1
O O5 4 0.0088 0.5793 0.1710 1
O O6 4 0.0254 0.6375 0.5321 1
O O7 4 0.1255 0.0630 0.7471 1
O O8 4 0.1872 0.7356 0.3101 1
O O9 4 0.1925 0.5103 0.7239 1
O O10 4 0.2866 0.5247 0.0481 1
O O11 4 0.3594 0.2261 0.9451 1
O O12 4 0.3642 0.5688 0.5786 1
O O13 4 0.4036 0.6901 0.1103 1
O O14 4 0.4485 0.6452 0.8553 1
] | 2.01 | 0.023 | 0.4563 | 0.0295 |
MP | Na5Ca6Nd5Zr16O48 | data_[Na5Ca6Nd5Zr16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6714]
_cell_length_b [32.6682]
_cell_length_c [5.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na5Ca6Nd5Zr16O48]
_chemical_formula_sum '[Na5 Ca6 Nd5 Zr16 O48]'
_cell_volume [1085.2410]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.4960 0.3697 0.5234 1
Na Na1 2 0.9878 0.2504 0.9717 1
Na Na2 1 0.5120 0.0000 0.4716 1
Ca Ca3 2 0.0114 0.3704 0.0521 1
Ca Ca4 2 0.0151 0.1236 0.0484 1
Ca Ca5 2 0.4874 0.1262 0.5478 1
Nd Nd6 2 0.5155 0.2498 0.4357 1
Nd Nd7 1 0.5114 0.5000 0.4425 1
Nd Nd8 1 0.9881 0.0000 0.9392 1
Nd Nd9 1 0.9894 0.5000 0.9499 1
Zr Zr10 2 0.0011 0.0626 0.4957 1
Zr Zr11 2 0.0044 0.4341 0.5034 1
Zr Zr12 2 0.0047 0.3119 0.5047 1
Zr Zr13 2 0.4978 0.3117 0.9871 1
Zr Zr14 2 0.4988 0.4341 0.9959 1
Zr Zr15 2 0.5006 0.1870 0.9942 1
Zr Zr16 2 0.5020 0.0630 0.0055 1
Zr Zr17 2 0.9998 0.1866 0.5048 1
O O18 2 0.1102 0.2494 0.5305 1
O O19 2 0.1748 0.4278 0.8278 1
O O20 2 0.1957 0.3278 0.7966 1
O O21 2 0.2007 0.1700 0.7939 1
O O22 2 0.2037 0.0745 0.7989 1
O O23 2 0.2853 0.3229 0.2828 1
O O24 2 0.2973 0.1751 0.2971 1
O O25 2 0.3005 0.0795 0.2946 1
O O26 2 0.3090 0.4287 0.3108 1
O O27 2 0.4071 0.2495 0.0307 1
O O28 2 0.6101 0.1250 0.9598 1
O O29 2 0.6104 0.3753 0.9676 1
O O30 2 0.6851 0.1996 0.6881 1
O O31 2 0.6925 0.2978 0.6923 1
O O32 2 0.7064 0.4548 0.7145 1
O O33 2 0.7182 0.0488 0.7160 1
O O34 2 0.7788 0.2998 0.2162 1
O O35 2 0.7832 0.2013 0.2152 1
O O36 2 0.7908 0.4539 0.2159 1
O O37 2 0.8164 0.0498 0.1897 1
O O38 2 0.8916 0.1247 0.4589 1
O O39 2 0.9113 0.3754 0.4557 1
O O40 1 0.0952 0.0000 0.5344 1
O O41 1 0.1086 0.5000 0.5442 1
O O42 1 0.3946 0.0000 0.0333 1
O O43 1 0.3974 0.5000 0.0364 1
] | 3.673 | 0.005 | 0.5969 | 0.0088 |
MP | YNb2NO5 | data_[Y4Nb8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2944]
_cell_length_b [5.9435]
_cell_length_c [15.0434]
_cell_angle_alpha [89.6742]
_cell_angle_beta [89.3038]
_cell_angle_gamma [89.6657]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YNb2NO5]
_chemical_formula_sum '[Y4 Nb8 N4 O20]'
_cell_volume [473.3275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.2502 0.2065 0.5030 1
Y Y1 2 0.2505 0.7018 0.0014 1
Nb Nb2 2 0.2163 0.6782 0.3340 1
Nb Nb3 2 0.2329 0.1851 0.1699 1
Nb Nb4 2 0.2523 0.6726 0.6624 1
Nb Nb5 2 0.2797 0.1872 0.8373 1
N N6 2 0.0345 0.4222 0.4021 1
N N7 2 0.3915 0.3878 0.9179 1
O O8 2 0.0378 0.9195 0.1015 1
O O9 2 0.0831 0.8583 0.7524 1
O O10 2 0.0963 0.3677 0.7434 1
O O11 2 0.1028 0.3851 0.0855 1
O O12 2 0.1036 0.8952 0.4161 1
O O13 2 0.3958 0.8687 0.2426 1
O O14 2 0.3989 0.8820 0.5809 1
O O15 2 0.4002 0.3726 0.2552 1
O O16 2 0.4632 0.9092 0.8993 1
O O17 2 0.4681 0.4074 0.6021 1
] | 2.526 | 0.081 | 0.5079 | 0.079 |
MP | KBiF6 | data_[K8Bi8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.6141]
_cell_length_b [10.6141]
_cell_length_c [10.6141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [KBiF6]
_chemical_formula_sum '[K8 Bi8 F48]'
_cell_volume [1195.7684]
_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 8 0.2500 0.2500 0.2500 1
Bi Bi1 8 0.0000 0.0000 0.0000 1
F F2 48 0.0595 0.1096 0.6474 1
] | 2.706 | 0.0 | 0.5239 | 0.0 |
MP | Cs2TbAuCl6 | data_[Cs8Tb4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8929]
_cell_length_b [10.8929]
_cell_length_c [10.8929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TbAuCl6]
_chemical_formula_sum '[Cs8 Tb4 Au4 Cl24]'
_cell_volume [1292.5135]
_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
Tb Tb1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2441 1
] | 2.181 | 0.081 | 0.4745 | 0.079 |
MP | Mg30CrCuO32 | data_[Mg30Cr1Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5163]
_cell_length_b [8.5163]
_cell_length_c [8.5433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CrCuO32]
_chemical_formula_sum '[Mg30 Cr1 Cu1 O32]'
_cell_volume [619.6222]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2488 0.2457 1
Mg Mg1 8 0.2497 0.5000 0.2489 1
Mg Mg2 4 0.2482 0.2482 0.0000 1
Mg Mg3 4 0.2507 0.2507 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cr Cr8 1 0.0000 0.0000 0.5000 1
Cu Cu9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2494 0.2494 0.2508 1
O O11 4 0.0000 0.2443 0.5000 1
O O12 4 0.0000 0.2609 0.0000 1
O O13 4 0.0000 0.5000 0.2538 1
O O14 4 0.2488 0.5000 0.5000 1
O O15 4 0.2513 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2652 1
O O17 2 0.5000 0.5000 0.2514 1
] | 1.041 | 0.022 | 0.3222 | 0.0285 |
MP | Zn2SiH2O5 | data_[Zn8Si4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [8.5161]
_cell_length_b [10.8812]
_cell_length_c [5.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zn2SiH2O5]
_chemical_formula_sum '[Zn8 Si4 H8 O20]'
_cell_volume [479.3196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.2035 0.3372 0.9966 1
Si Si1 4 0.0000 0.3540 0.4917 1
H H2 4 0.0893 0.0000 0.8529 1
H H3 4 0.1240 0.0000 0.3189 1
O O4 8 0.1600 0.2956 0.3635 1
O O5 4 0.0000 0.3335 0.8053 1
O O6 4 0.1963 0.0000 0.4660 1
O O7 2 0.0000 0.0000 0.9730 1
O O8 2 0.0000 0.5000 0.4108 1
] | 3.143 | 0.018 | 0.5593 | 0.0243 |
MP | Pr2(MoO4)3 | data_[Pr4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.6662]
_cell_length_b [7.6662]
_cell_length_c [11.0438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Pr2(MoO4)3]
_chemical_formula_sum '[Pr4 Mo6 O24]'
_cell_volume [649.0544]
_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 4 0.1885 0.6885 0.7384 1
Mo Mo1 4 0.2081 0.7081 0.3569 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0005 0.7738 0.2994 1
O O4 8 0.0402 0.8140 0.9054 1
O O5 4 0.1292 0.3708 0.6884 1
O O6 4 0.1955 0.6955 0.5177 1
] | 3.669 | 0.015 | 0.5966 | 0.021 |
MP | Na2Be2(SiO3)3 | data_[Na8Be8Si12O36]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8663]
_cell_length_b [9.5099]
_cell_length_c [6.8802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2Be2(SiO3)3]
_chemical_formula_sum '[Na8 Be8 Si12 O36]'
_cell_volume [776.4043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1530 0.5327 0.6520 1
Be Be1 8 0.0695 0.5596 0.0944 1
Si Si2 4 0.0033 0.7500 0.3996 1
Si Si3 4 0.0623 0.2500 0.1713 1
Si Si4 4 0.2460 0.2500 0.4749 1
O O5 8 0.0404 0.1089 0.0465 1
O O6 8 0.0532 0.6039 0.3170 1
O O7 8 0.1874 0.6031 0.9986 1
O O8 4 0.0261 0.7500 0.6402 1
O O9 4 0.1364 0.2500 0.6240 1
O O10 4 0.1934 0.2500 0.2494 1
] | 4.852 | 0.0 | 0.6656 | 0.0 |
MP | Sc2CdPt | data_[Sc4Cd2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9036]
_cell_length_b [12.2652]
_cell_length_c [16.7092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2CdPt]
_chemical_formula_sum '[Sc4 Cd2 Pt2]'
_cell_volume [2234.6026]
_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
[
Sc Sc0 4 0.2161 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 0.077 | 2.398 | 0.0527 | 0.7154 |
MP | DyAlGe2O7 | data_[Dy4Al4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [P2_1/c]
_cell_length_a [7.2244]
_cell_length_b [6.5385]
_cell_length_c [12.6911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyAlGe2O7]
_chemical_formula_sum '[Dy4 Al4 Ge8 O28]'
_cell_volume [530.4283]
_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
[
Dy Dy0 4 0.2567 0.1449 0.0288 1
Al Al1 4 0.2901 0.1011 0.7720 1
Ge Ge2 4 0.1965 0.5899 0.7773 1
Ge Ge3 4 0.2863 0.6565 0.0466 1
O O4 4 0.0773 0.1220 0.8089 1
O O5 4 0.0887 0.6713 0.5222 1
O O6 4 0.2490 0.0044 0.4243 1
O O7 4 0.2794 0.1167 0.2205 1
O O8 4 0.2917 0.0565 0.6324 1
O O9 4 0.3444 0.6828 0.3127 1
O O10 4 0.4874 0.6541 0.5816 1
] | 3.64 | 0.023 | 0.5947 | 0.0295 |
MP | K4Zr3Mn(PO4)6 | data_[K8Zr6Mn2P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.3766]
_cell_length_b [10.3650]
_cell_length_c [10.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K4Zr3Mn(PO4)6]
_chemical_formula_sum '[K8 Zr6 Mn2 P12 O48]'
_cell_volume [1116.5008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0561 0.7009 0.7907 1
K K1 2 0.1900 0.4364 0.4385 1
K K2 2 0.3222 0.0688 0.9289 1
K K3 2 0.4568 0.7996 0.3089 1
Zr Zr4 2 0.1065 0.8561 0.1464 1
Zr Zr5 2 0.1678 0.0844 0.5849 1
Zr Zr6 2 0.3388 0.4135 0.0864 1
Mn Mn7 2 0.3994 0.6482 0.6448 1
P P8 2 0.0199 0.5380 0.1266 1
P P9 2 0.1230 0.7686 0.4634 1
P P10 2 0.2134 0.3744 0.7698 1
P P11 2 0.2903 0.1244 0.2681 1
P P12 2 0.3730 0.7311 0.9596 1
P P13 2 0.4828 0.9610 0.6229 1
O O14 2 0.0078 0.1958 0.5248 1
O O15 2 0.0174 0.6804 0.0809 1
O O16 2 0.0468 0.9523 0.9760 1
O O17 2 0.0570 0.0202 0.7472 1
O O18 2 0.0684 0.4160 0.7702 1
O O19 2 0.0992 0.9114 0.5047 1
O O20 2 0.1604 0.4939 0.1487 1
O O21 2 0.1658 0.7686 0.3186 1
O O22 2 0.1952 0.0265 0.2028 1
O O23 2 0.2209 0.7011 0.5477 1
O O24 2 0.2263 0.2430 0.6974 1
O O25 2 0.2436 0.1477 0.4088 1
O O26 2 0.2552 0.3502 0.9120 1
O O27 2 0.2708 0.2530 0.1922 1
O O28 2 0.2747 0.7969 0.0537 1
O O29 2 0.2960 0.4735 0.7019 1
O O30 2 0.3227 0.7381 0.8229 1
O O31 2 0.3394 0.0053 0.6484 1
O O32 2 0.3966 0.5904 0.0068 1
O O33 2 0.4269 0.0734 0.2603 1
O O34 2 0.4466 0.4747 0.2425 1
O O35 2 0.4506 0.5543 0.4683 1
O O36 2 0.4874 0.8219 0.5760 1
O O37 2 0.4979 0.3062 0.0200 1
] | 2.864 | 0.067 | 0.5373 | 0.0682 |
MP | GaAgS2 | data_[Ga4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.1684]
_cell_length_b [8.1766]
_cell_length_c [6.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaAgS2]
_chemical_formula_sum '[Ga4 Ag4 S8]'
_cell_volume [353.4196]
_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
[
Ga Ga0 4 0.4902 0.1225 0.5077 1
Ag Ag1 4 0.0028 0.1032 0.5053 1
S S2 4 0.3427 0.3474 0.2424 1
S S3 4 0.3923 0.1144 0.7696 1
] | 1.02 | 0.003 | 0.3185 | 0.0058 |
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