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 | Ca10V6O25 | data_[Ca10V6O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.0252]
_cell_length_b [10.0252]
_cell_length_c [6.8041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ca10V6O25]
_chemical_formula_sum '[Ca10 V6 O25]'
_cell_volume [592.2212]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0183 0.7729 0.7278 1
Ca Ca1 2 0.3333 0.6667 0.0135 1
Ca Ca2 2 0.3333 0.6667 0.5082 1
V V3 6 0.0266 0.4020 0.7589 1
O O4 6 0.0738 0.3142 0.9453 1
O O5 6 0.0979 0.3576 0.5526 1
O O6 6 0.1332 0.6051 0.7754 1
O O7 6 0.1682 0.6686 0.2563 1
O O8 1 0.0000 0.0000 0.5000 1
] | 2.315 | 0.035 | 0.488 | 0.0411 |
MP | BaF2 | data_[Ba2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4554]
_cell_length_b [4.4554]
_cell_length_c [6.2167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaF2]
_chemical_formula_sum '[Ba2 F4]'
_cell_volume [106.8710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7500 1
F F1 2 0.0000 0.0000 0.0000 1
F F2 2 0.3333 0.6667 0.2500 1
] | 5.931 | 0.136 | 0.7161 | 0.1172 |
MP | C3N4 | data_[C12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [5.4502]
_cell_length_b [5.4502]
_cell_length_c [5.4502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C12 N16]'
_cell_volume [161.8988]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 12 0.0000 0.2500 0.8750 1
N N1 16 0.0340 0.0340 0.0340 1
] | 2.917 | 0.504 | 0.5416 | 0.2973 |
MP | PrCoSbPbO6 | data_[Pr2Co2Sb2Pb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6887]
_cell_length_b [5.7913]
_cell_length_c [9.8489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [PrCoSbPbO6]
_chemical_formula_sum '[Pr2 Co2 Sb2 Pb2 O12]'
_cell_volume [265.3012]
_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 2 0.2659 0.1982 0.2515 1
Co Co1 2 0.5040 0.2622 0.0026 1
Sb Sb2 2 0.9998 0.2572 0.4991 1
Pb Pb3 2 0.7501 0.2665 0.7535 1
O O4 2 0.1767 0.2196 0.7440 1
O O5 2 0.2347 0.4574 0.0454 1
O O6 2 0.3098 0.0370 0.5373 1
O O7 2 0.6622 0.4457 0.4514 1
O O8 2 0.7437 0.0187 0.9580 1
O O9 2 0.8532 0.2601 0.2573 1
] | 1.214 | 0.121 | 0.3513 | 0.1073 |
MP | NaScSnO4 | data_[Na4Sc4Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.1753]
_cell_length_b [11.3268]
_cell_length_c [9.6301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaScSnO4]
_chemical_formula_sum '[Na4 Sc4 Sn4 O16]'
_cell_volume [346.3549]
_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 2 0.0000 0.3993 0.7424 1
Na Na1 2 0.5000 0.1032 0.2543 1
Sc Sc2 2 0.5000 0.1360 0.9307 1
Sc Sc3 2 0.5000 0.3566 0.4199 1
Sn Sn4 2 0.0000 0.1460 0.5832 1
Sn Sn5 2 0.0000 0.3633 0.0619 1
O O6 2 0.0000 0.0935 0.7909 1
O O7 2 0.0000 0.1789 0.0724 1
O O8 2 0.0000 0.2328 0.3893 1
O O9 2 0.0000 0.4653 0.4848 1
O O10 2 0.5000 0.0344 0.5244 1
O O11 2 0.5000 0.2660 0.6219 1
O O12 2 0.5000 0.3273 0.9215 1
O O13 2 0.5000 0.4027 0.2025 1
] | 2.617 | 0.006 | 0.5161 | 0.0101 |
MP | DyClO | data_[Dy2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9102]
_cell_length_b [3.9102]
_cell_length_c [6.7236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [DyClO]
_chemical_formula_sum '[Dy2 Cl2 O2]'
_cell_volume [102.8017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.5000 0.1669 1
Cl Cl1 2 0.0000 0.5000 0.6278 1
O O2 2 0.0000 0.0000 0.0000 1
] | 5.167 | 0.04 | 0.6814 | 0.0456 |
MP | GaPO4 | data_[Ga4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.0732]
_cell_length_b [7.0845]
_cell_length_c [7.0021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [GaPO4]
_chemical_formula_sum '[Ga4 P4 O16]'
_cell_volume [350.8746]
_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 0.1871 0.0000 0.5000 1
P P1 4 0.0000 0.3164 0.7500 1
O O2 8 0.0299 0.1962 0.5682 1
O O3 8 0.1753 0.4425 0.7849 1
] | 4.44 | 0.007 | 0.6435 | 0.0115 |
MP | Mn2BO4 | data_[Mn8B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3169]
_cell_length_b [9.6322]
_cell_length_c [9.9568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2BO4]
_chemical_formula_sum '[Mn8 B4 O16]'
_cell_volume [301.2173]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0927 0.0976 0.8197 1
Mn Mn1 4 0.2905 0.6182 0.0632 1
B B2 4 0.4324 0.1695 0.1323 1
O O3 4 0.1053 0.5115 0.8875 1
O O4 4 0.3514 0.2407 0.0039 1
O O5 4 0.3612 0.0302 0.1308 1
O O6 4 0.4203 0.7407 0.2383 1
] | 0.538 | 0.0 | 0.2151 | 0.0 |
MP | CoH8S2(NO2)4 | data_[Co1H8S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2585]
_cell_length_b [5.9569]
_cell_length_c [7.4374]
_cell_angle_alpha [86.7334]
_cell_angle_beta [72.2249]
_cell_angle_gamma [80.6946]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoH8S2(NO2)4]
_chemical_formula_sum '[Co1 H8 S2 N4 O8]'
_cell_volume [218.9232]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.4976 0.9985 0.0035 1
H H1 1 0.0763 0.6872 0.3464 1
H H2 1 0.3614 0.4856 0.2192 1
H H3 1 0.3716 0.9048 0.3819 1
H H4 1 0.3818 0.2944 0.7417 1
H H5 1 0.6384 0.7131 0.2493 1
H H6 1 0.6436 0.0873 0.6232 1
H H7 1 0.6714 0.4921 0.7989 1
H H8 1 0.9446 0.2686 0.6955 1
S S9 1 0.1445 0.7725 0.7863 1
S S10 1 0.8570 0.2215 0.2231 1
N N11 1 0.2787 0.6389 0.2867 1
N N12 1 0.4411 0.7933 0.2689 1
N N13 1 0.5702 0.2010 0.7349 1
N N14 1 0.7458 0.3415 0.7275 1
O O15 1 0.1277 0.1916 0.0757 1
O O16 1 0.1719 0.9683 0.6520 1
O O17 1 0.1876 0.5559 0.6876 1
O O18 1 0.3552 0.7564 0.8898 1
O O19 1 0.6414 0.2400 0.1219 1
O O20 1 0.8183 0.4374 0.3213 1
O O21 1 0.8301 0.0248 0.3555 1
O O22 1 0.8698 0.8023 0.9291 1
] | 0.983 | 0.18 | 0.3118 | 0.1444 |
MP | RbNO3 | data_[Rb9N9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [11.6606]
_cell_length_b [11.6606]
_cell_length_c [7.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [RbNO3]
_chemical_formula_sum '[Rb9 N9 O27]'
_cell_volume [870.4031]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0923 0.5680 0.9189 1
Rb Rb1 3 0.1019 0.2290 0.0544 1
Rb Rb2 3 0.4386 0.1777 0.9169 1
N N3 3 0.0821 0.1861 0.5751 1
N N4 3 0.1306 0.5957 0.4114 1
N N5 3 0.4655 0.2375 0.4087 1
O O6 3 0.0615 0.1337 0.4204 1
O O7 3 0.0698 0.8023 0.9618 1
O O8 3 0.0959 0.4743 0.4052 1
O O9 3 0.1089 0.6455 0.5503 1
O O10 3 0.1719 0.0162 0.0144 1
O O11 3 0.1878 0.6712 0.2749 1
O O12 3 0.4044 0.1125 0.3900 1
O O13 3 0.4925 0.2893 0.5652 1
O O14 3 0.5006 0.3119 0.2705 1
] | 3.134 | 0.039 | 0.5586 | 0.0447 |
MP | TiZnO3 | data_[Ti6Zn6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.1419]
_cell_length_b [5.1419]
_cell_length_c [13.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [TiZnO3]
_chemical_formula_sum '[Ti6 Zn6 O18]'
_cell_volume [319.4530]
_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
[
Ti Ti0 6 0.0000 0.0000 0.4990 1
Zn Zn1 6 0.0000 0.0000 0.2203 1
O O2 18 0.0085 0.3762 0.7701 1
] | 2.828 | 0.055 | 0.5343 | 0.0585 |
MP | Sr(SmS2)2 | data_[Sr4Sm8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6341]
_cell_length_b [8.6341]
_cell_length_c [8.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(SmS2)2]
_chemical_formula_sum '[Sr4 Sm8 S16]'
_cell_volume [642.0650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Sm Sm1 8 0.1260 0.7500 0.1250 1
S S2 16 0.0754 0.6726 0.4397 1
] | 2.293 | 0.012 | 0.4858 | 0.0176 |
MP | Cu2WSe4 | data_[Cu4W2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.6069]
_cell_length_b [5.6069]
_cell_length_c [11.4075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cu2WSe4]
_chemical_formula_sum '[Cu4 W2 Se8]'
_cell_volume [358.6274]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.0000 1
W W1 2 0.0000 0.0000 0.0000 1
Se Se2 8 0.2414 0.7586 0.1244 1
] | 1.276 | 0.0 | 0.361 | 0.0 |
MP | Sb8Pb7S19 | data_[Sb32Pb28S76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8293]
_cell_length_b [11.9827]
_cell_length_c [22.0585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb8Pb7S19]
_chemical_formula_sum '[Sb32 Pb28 S76]'
_cell_volume [3652.6582]
_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
[
Sb Sb0 8 0.0893 0.1854 0.8223 1
Sb Sb1 8 0.1160 0.4853 0.4469 1
Sb Sb2 8 0.1232 0.0972 0.0025 1
Sb Sb3 8 0.1473 0.3829 0.1051 1
Pb Pb4 8 0.0802 0.1750 0.3725 1
Pb Pb5 8 0.1495 0.2235 0.5698 1
Pb Pb6 8 0.1978 0.0700 0.1883 1
Pb Pb7 4 0.0000 0.4961 0.7500 1
S S8 8 0.0012 0.2735 0.4735 1
S S9 8 0.0411 0.4497 0.6186 1
S S10 8 0.0430 0.0073 0.5822 1
S S11 8 0.0858 0.2753 0.1900 1
S S12 8 0.1443 0.3188 0.7474 1
S S13 8 0.1770 0.3892 0.3588 1
S S14 8 0.2148 0.0390 0.8221 1
S S15 8 0.2251 0.0982 0.4780 1
S S16 8 0.2297 0.3400 0.9268 1
S S17 4 0.0000 0.0567 0.7500 1
] | 1.303 | 0.012 | 0.3652 | 0.0176 |
MP | K2Gd2Sb2Se9 | data_[K16Gd16Sb16Se72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.1240]
_cell_length_b [8.4697]
_cell_length_c [21.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Gd2Sb2Se9]
_chemical_formula_sum '[K16 Gd16 Sb16 Se72]'
_cell_volume [3495.7836]
_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 0.1130 0.2500 0.9437 1
K K1 8 0.1696 0.2516 0.5567 1
Gd Gd2 8 0.0900 0.2490 0.2965 1
Gd Gd3 8 0.2066 0.2495 0.7968 1
Sb Sb4 4 0.0312 0.5000 0.6082 1
Sb Sb5 4 0.0385 0.0000 0.6352 1
Sb Sb6 4 0.0759 0.5000 0.1089 1
Sb Sb7 4 0.0975 0.0000 0.1341 1
Se Se8 8 0.0514 0.2431 0.7198 1
Se Se9 8 0.1683 0.2433 0.2194 1
Se Se10 4 0.0000 0.2722 0.5000 1
Se Se11 4 0.0000 0.2727 0.0000 1
Se Se12 4 0.0099 0.5000 0.1796 1
Se Se13 4 0.0124 0.0000 0.1803 1
Se Se14 4 0.1096 0.5000 0.4047 1
Se Se15 4 0.1132 0.0000 0.4121 1
Se Se16 4 0.1669 0.5000 0.6783 1
Se Se17 4 0.1705 0.0000 0.6820 1
Se Se18 4 0.1749 0.5000 0.8698 1
Se Se19 4 0.1799 0.0000 0.8737 1
Se Se20 4 0.1934 0.0000 0.3721 1
Se Se21 4 0.1947 0.5000 0.3710 1
Se Se22 4 0.2018 0.5000 0.0929 1
Se Se23 4 0.2052 0.0000 0.0902 1
] | 0.922 | 0.0 | 0.3003 | 0.0 |
MP | SbXe2OF15 | data_[Sb2Xe4O2F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7669]
_cell_length_b [9.1464]
_cell_length_c [12.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SbXe2OF15]
_chemical_formula_sum '[Sb2 Xe4 O2 F30]'
_cell_volume [652.4604]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.1870 0.7500 0.4344 1
Xe Xe1 2 0.2015 0.2500 0.2919 1
Xe Xe2 2 0.4118 0.7500 0.0945 1
O O3 2 0.3923 0.7500 0.9487 1
F F4 4 0.0448 0.5992 0.7522 1
F F5 4 0.1601 0.5923 0.0833 1
F F6 4 0.2012 0.5421 0.4417 1
F F7 4 0.3338 0.0924 0.8797 1
F F8 4 0.4434 0.0983 0.2871 1
F F9 2 0.0715 0.7500 0.5687 1
F F10 2 0.1305 0.2500 0.6474 1
F F11 2 0.1884 0.2500 0.1365 1
F F12 2 0.3152 0.7500 0.3072 1
F F13 2 0.4848 0.2500 0.4777 1
] | 1.256 | 0.067 | 0.3579 | 0.0682 |
MP | Cs2SnI6 | data_[Cs8Sn4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0655]
_cell_length_b [12.0655]
_cell_length_c [12.0655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2SnI6]
_chemical_formula_sum '[Cs8 Sn4 I24]'
_cell_volume [1756.4507]
_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
Sn Sn1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2412 1
] | 0.294 | 0.0 | 0.1427 | 0.0 |
MP | NbAg7S6 | data_[Nb2Ag14S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7361]
_cell_length_b [7.4531]
_cell_length_c [13.3538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NbAg7S6]
_chemical_formula_sum '[Nb2 Ag14 S12]'
_cell_volume [632.4769]
_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 0.0067 0.2442 0.5034 1
Ag Ag1 2 0.1058 0.1206 0.9101 1
Ag Ag2 2 0.3077 0.4868 0.9901 1
Ag Ag3 2 0.3111 0.2165 0.7817 1
Ag Ag4 2 0.4805 0.0429 0.6513 1
Ag Ag5 2 0.6977 0.3194 0.2327 1
Ag Ag6 2 0.7189 0.4150 0.9546 1
Ag Ag7 2 0.9154 0.3992 0.6948 1
S S8 2 0.1078 0.2451 0.3674 1
S S9 2 0.1191 0.0226 0.1145 1
S S10 2 0.1488 0.4984 0.6320 1
S S11 2 0.5107 0.2145 0.0128 1
S S12 2 0.6447 0.2424 0.3986 1
S S13 2 0.7483 0.2677 0.7841 1
] | 0.911 | 0.045 | 0.2982 | 0.0501 |
MP | CaEr15Si8Se11ClO28 | data_[Ca2Er30Si16Se22Cl2O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.2174]
_cell_length_b [11.8638]
_cell_length_c [11.8581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaEr15Si8Se11ClO28]
_chemical_formula_sum '[Ca2 Er30 Si16 Se22 Cl2 O56]'
_cell_volume [1947.6789]
_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 0.3311 0.0000 0.8186 1
Er Er1 4 0.0807 0.2640 0.3304 1
Er Er2 4 0.1246 0.1772 0.0507 1
Er Er3 4 0.1260 0.8263 0.6988 1
Er Er4 4 0.3741 0.3257 0.9526 1
Er Er5 4 0.3758 0.3284 0.2961 1
Er Er6 4 0.4207 0.2353 0.6705 1
Er Er7 2 0.1690 0.5000 0.1810 1
Er Er8 2 0.1697 0.5000 0.6583 1
Er Er9 2 0.3305 0.0000 0.3417 1
Si Si10 4 0.1606 0.3758 0.9099 1
Si Si11 4 0.3393 0.1243 0.0899 1
Si Si12 2 0.0895 0.0000 0.4639 1
Si Si13 2 0.0898 0.0000 0.2153 1
Si Si14 2 0.4089 0.5000 0.7831 1
Si Si15 2 0.4093 0.5000 0.5361 1
Se Se16 4 0.0030 0.3541 0.0049 1
Se Se17 4 0.2494 0.2532 0.6420 1
Se Se18 4 0.2511 0.2506 0.3565 1
Se Se19 4 0.4995 0.1454 0.4983 1
Se Se20 2 0.1258 0.5000 0.3758 1
Se Se21 2 0.3764 0.5000 0.1248 1
Se Se22 2 0.3774 0.0000 0.6211 1
Cl Cl23 2 0.1253 0.0000 0.8758 1
O O24 4 0.0369 0.1241 0.1474 1
O O25 4 0.0372 0.8763 0.4259 1
O O26 4 0.0854 0.2657 0.8353 1
O O27 4 0.2126 0.6387 0.8382 1
O O28 4 0.2133 0.3610 0.0862 1
O O29 4 0.2814 0.1430 0.9138 1
O O30 4 0.2838 0.1383 0.1543 1
O O31 4 0.4167 0.2318 0.1679 1
O O32 4 0.4657 0.3795 0.5810 1
O O33 4 0.4661 0.3784 0.8530 1
O O34 2 0.1079 0.5000 0.8568 1
O O35 2 0.1429 0.0000 0.3927 1
O O36 2 0.1605 0.0000 0.6476 1
O O37 2 0.1650 0.0000 0.1800 1
O O38 2 0.3338 0.5000 0.8168 1
O O39 2 0.3340 0.5000 0.3516 1
O O40 2 0.3555 0.5000 0.6059 1
O O41 2 0.3923 0.0000 0.1430 1
] | 2.575 | 0.039 | 0.5124 | 0.0447 |
MP | Li2Cr3(CoO6)2 | data_[Li8Cr12Co8O48]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.6433]
_cell_length_b [9.1497]
_cell_length_c [9.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Cr3(CoO6)2]
_chemical_formula_sum '[Li8 Cr12 Co8 O48]'
_cell_volume [1061.4706]
_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 0.1869 0.2796 0.7283 1
Cr Cr1 8 0.1434 0.3995 0.3942 1
Cr Cr2 4 0.0000 0.0373 0.7500 1
Co Co3 8 0.1191 0.2468 0.0330 1
O O4 8 0.0209 0.3564 0.4320 1
O O5 8 0.0644 0.0651 0.1316 1
O O6 8 0.0886 0.1457 0.8350 1
O O7 8 0.1593 0.4176 0.8928 1
O O8 8 0.1761 0.3328 0.2305 1
O O9 8 0.2227 0.3269 0.5233 1
] | 1.789 | 0.002 | 0.4308 | 0.0042 |
MP | Na5LiMn2P2(CO7)2 | data_[Na10Li2Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [P-1]
_cell_length_a [6.7670]
_cell_length_b [8.9833]
_cell_length_c [10.3751]
_cell_angle_alpha [90.0329]
_cell_angle_beta [90.3428]
_cell_angle_gamma [90.6406]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5LiMn2P2(CO7)2]
_chemical_formula_sum '[Na10 Li2 Mn4 P4 C4 O28]'
_cell_volume [630.6530]
_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 0.0009 0.7416 0.8737 1
Na Na1 2 0.2439 0.9174 0.6290 1
Na Na2 2 0.2479 0.9164 0.1305 1
Na Na3 2 0.4984 0.7422 0.3737 1
Na Na4 2 0.4990 0.7409 0.8733 1
Li Li5 2 0.0121 0.7299 0.3689 1
Mn Mn6 2 0.2472 0.3619 0.8582 1
Mn Mn7 2 0.2498 0.3612 0.3632 1
P P8 2 0.2416 0.5874 0.5986 1
P P9 2 0.2506 0.5883 0.1032 1
C C10 2 0.2421 0.0559 0.3827 1
C C11 2 0.2490 0.0606 0.8816 1
O O12 2 0.0649 0.6815 0.6452 1
O O13 2 0.0691 0.6802 0.1475 1
O O14 2 0.2308 0.9115 0.3924 1
O O15 2 0.2342 0.4260 0.6540 1
O O16 2 0.2344 0.5773 0.4477 1
O O17 2 0.2462 0.5711 0.9530 1
O O18 2 0.2471 0.1443 0.9844 1
O O19 2 0.2472 0.1397 0.4853 1
O O20 2 0.2472 0.1228 0.7686 1
O O21 2 0.2494 0.1192 0.2697 1
O O22 2 0.2510 0.4307 0.1635 1
O O23 2 0.2525 0.9166 0.8926 1
O O24 2 0.4325 0.6732 0.6403 1
O O25 2 0.4369 0.6806 0.1431 1
] | 3.571 | 0.014 | 0.5901 | 0.0199 |
MP | Na3CrPCO7 | data_[Na6Cr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
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 [5.2959]
_cell_length_b [6.6725]
_cell_length_c [9.1614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CrPCO7]
_chemical_formula_sum '[Na6 Cr2 P2 C2 O14]'
_cell_volume [323.6287]
_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 0.2527 0.5023 0.2627 1
Na Na1 2 0.2827 0.2500 0.9135 1
Cr Cr2 2 0.2685 0.7500 0.6444 1
P P3 2 0.1891 0.2500 0.5823 1
C C4 2 0.2179 0.7500 0.9460 1
O O5 4 0.2690 0.0637 0.6761 1
O O6 2 0.0067 0.2500 0.1126 1
O O7 2 0.1064 0.7500 0.4360 1
O O8 2 0.2534 0.7500 0.0866 1
O O9 2 0.3081 0.2500 0.4311 1
O O10 2 0.4163 0.7500 0.8624 1
] | 2.607 | 0.012 | 0.5153 | 0.0176 |
MP | AsS4N4F5 | data_[As2S8N8F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7859]
_cell_length_b [11.4016]
_cell_length_c [7.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AsS4N4F5]
_chemical_formula_sum '[As2 S8 N8 F10]'
_cell_volume [493.9054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.1525 0.7500 0.1483 1
S S1 4 0.1728 0.1196 0.3950 1
S S2 4 0.3396 0.6271 0.8534 1
N N3 4 0.0976 0.5819 0.7038 1
N N4 2 0.2547 0.2500 0.3742 1
N N5 2 0.2868 0.7500 0.9487 1
F F6 4 0.0631 0.1397 0.9622 1
F F7 4 0.3685 0.6381 0.2519 1
F F8 2 0.0427 0.7500 0.3311 1
] | 1.712 | 0.269 | 0.4214 | 0.1933 |
MP | Ho2(SeO3)3 | data_[Ho8Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2210]
_cell_length_b [14.0314]
_cell_length_c [6.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2(SeO3)3]
_chemical_formula_sum '[Ho8 Se12 O36]'
_cell_volume [787.6962]
_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 0.2011 0.5613 0.1794 1
Se Se1 8 0.0474 0.6258 0.6767 1
Se Se2 4 0.0449 0.2500 0.9064 1
O O3 8 0.0544 0.1500 0.7562 1
O O4 8 0.0731 0.5383 0.8550 1
O O5 8 0.1274 0.0750 0.4091 1
O O6 8 0.2066 0.5948 0.5237 1
O O7 4 0.1624 0.7500 0.0660 1
] | 3.512 | 0.078 | 0.586 | 0.0768 |
MP | RbTeNO3F4 | data_[Rb4Te4N4O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
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 [8.2097]
_cell_length_b [8.3675]
_cell_length_c [10.7959]
_cell_angle_alpha [70.6113]
_cell_angle_beta [89.3148]
_cell_angle_gamma [71.9807]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbTeNO3F4]
_chemical_formula_sum '[Rb4 Te4 N4 O12 F16]'
_cell_volume [661.8391]
_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 2 0.1173 0.7410 0.7778 1
Rb Rb1 2 0.4012 0.2338 0.1480 1
Te Te2 2 0.1801 0.2403 0.5388 1
Te Te3 2 0.3159 0.7584 0.1705 1
N N4 2 0.0159 0.3262 0.8726 1
N N5 2 0.4825 0.6702 0.5386 1
O O6 2 0.0190 0.2049 0.8259 1
O O7 2 0.1318 0.5843 0.1023 1
O O8 2 0.1489 0.3595 0.8940 1
O O9 2 0.3682 0.3824 0.3918 1
O O10 2 0.3691 0.6061 0.5875 1
O O11 2 0.4637 0.7833 0.4241 1
F F12 2 0.0110 0.4395 0.3951 1
F F13 2 0.0144 0.8444 0.4248 1
F F14 2 0.1876 0.0126 0.1543 1
F F15 2 0.2157 0.1392 0.4016 1
F F16 2 0.2677 0.8565 0.9821 1
F F17 2 0.3091 0.9841 0.6501 1
F F18 2 0.4906 0.5648 0.1213 1
F F19 2 0.4948 0.1474 0.8464 1
] | 3.186 | 0.01 | 0.5626 | 0.0152 |
MP | Pb3SO6 | data_[Pb6S2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8918]
_cell_length_b [7.4362]
_cell_length_c [8.3253]
_cell_angle_alpha [103.7573]
_cell_angle_beta [91.0577]
_cell_angle_gamma [91.5828]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pb3SO6]
_chemical_formula_sum '[Pb6 S2 O12]'
_cell_volume [354.0317]
_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
[
Pb Pb0 2 0.2329 0.7650 0.1575 1
Pb Pb1 2 0.2522 0.9233 0.6217 1
Pb Pb2 2 0.2573 0.3912 0.5865 1
S S3 2 0.2649 0.3011 0.1441 1
O O4 2 0.0066 0.1733 0.6212 1
O O5 2 0.0802 0.4419 0.1726 1
O O6 2 0.2339 0.1721 0.9799 1
O O7 2 0.2515 0.1938 0.2772 1
O O8 2 0.4880 0.4048 0.1582 1
O O9 2 0.4937 0.8196 0.3802 1
] | 2.937 | 0.004 | 0.5432 | 0.0073 |
MP | BaLaCuS3 | data_[Ba4La4Cu4S12]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3534]
_cell_length_b [4.2578]
_cell_length_c [11.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLaCuS3]
_chemical_formula_sum '[Ba4 La4 Cu4 S12]'
_cell_volume [574.9228]
_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 0.1833 0.7500 0.4922 1
La La1 4 0.0104 0.7500 0.8180 1
Cu Cu2 4 0.2479 0.2500 0.7084 1
S S3 4 0.0512 0.2500 0.6514 1
S S4 4 0.1106 0.7500 0.0602 1
S S5 4 0.2251 0.2500 0.2958 1
] | 1.095 | 0.0 | 0.3316 | 0.0 |
MP | Ti3Fe2Cu(PO4)6 | data_[Ti9Fe6Cu3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6825]
_cell_length_b [8.6825]
_cell_length_c [20.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Fe2Cu(PO4)6]
_chemical_formula_sum '[Ti9 Fe6 Cu3 P18 O72]'
_cell_volume [1351.6672]
_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
[
Ti Ti0 3 0.0000 0.0000 0.3548 1
Ti Ti1 3 0.0000 0.0000 0.6447 1
Ti Ti2 3 0.0000 0.0000 0.8578 1
Fe Fe3 3 0.0000 0.0000 0.0037 1
Fe Fe4 3 0.0000 0.0000 0.5012 1
Cu Cu5 3 0.0000 0.0000 0.1452 1
P P6 9 0.0394 0.3724 0.9150 1
P P7 9 0.0399 0.6674 0.4168 1
O O8 9 0.0029 0.1895 0.3094 1
O O9 9 0.0038 0.8129 0.8109 1
O O10 9 0.0174 0.1827 0.9248 1
O O11 9 0.0234 0.8378 0.4243 1
O O12 9 0.1283 0.4614 0.8532 1
O O13 9 0.1555 0.6840 0.3573 1
O O14 9 0.1635 0.6883 0.7396 1
O O15 9 0.1651 0.4867 0.2461 1
] | 0.126 | 0.039 | 0.0767 | 0.0447 |
MP | Li4CO4 | data_[Li8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.6535]
_cell_length_b [5.7728]
_cell_length_c [7.2721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4CO4]
_chemical_formula_sum '[Li8 C2 O8]'
_cell_volume [154.4464]
_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 0.0561 0.1032 0.0166 1
Li Li1 2 0.2582 0.4880 0.1872 1
Li Li2 2 0.4441 0.0729 0.8750 1
Li Li3 2 0.6580 0.3055 0.5541 1
C C4 2 0.8529 0.2150 0.2543 1
O O5 2 0.1636 0.2915 0.4670 1
O O6 2 0.5454 0.2109 0.2492 1
O O7 2 0.7776 0.3505 0.0632 1
O O8 2 0.9199 0.0194 0.7148 1
] | 5.341 | 0.15 | 0.6897 | 0.1261 |
MP | Cu3BiS3 | data_[Cu12Bi4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7656]
_cell_length_b [7.7440]
_cell_length_c [10.4405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cu3BiS3]
_chemical_formula_sum '[Cu12 Bi4 S12]'
_cell_volume [547.0080]
_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
[
Cu Cu0 4 0.0263 0.9416 0.5358 1
Cu Cu1 4 0.0761 0.3119 0.6034 1
Cu Cu2 4 0.1399 0.1487 0.9024 1
Bi Bi3 4 0.1298 0.3055 0.2560 1
S S4 4 0.0859 0.6805 0.4309 1
S S5 4 0.0946 0.6785 0.0621 1
S S6 4 0.1080 0.9463 0.7477 1
] | 0.706 | 0.014 | 0.2556 | 0.0199 |
MP | Nd2MoO6 | data_[Nd16Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [5.7380]
_cell_length_b [5.7380]
_cell_length_c [32.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Nd2MoO6]
_chemical_formula_sum '[Nd16 Mo8 O48]'
_cell_volume [1053.9332]
_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
[
Nd Nd0 16 0.0000 0.0000 0.1626 1
Mo Mo1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1690 0.1739 0.9637 1
O O3 16 0.2436 0.2500 0.3750 1
] | 2.665 | 0.0 | 0.5204 | 0.0 |
MP | Na5Gd(MoO4)4 | data_[Na20Gd4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.6195]
_cell_length_b [11.6195]
_cell_length_c [11.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na5Gd(MoO4)4]
_chemical_formula_sum '[Na20 Gd4 Mo16 O64]'
_cell_volume [1566.7669]
_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 16 0.1215 0.2042 0.2825 1
Na Na1 4 0.0000 0.0000 0.0000 1
Gd Gd2 4 0.0000 0.0000 0.5000 1
Mo Mo3 16 0.0940 0.6805 0.4860 1
O O4 16 0.0298 0.3519 0.3990 1
O O5 16 0.0610 0.3887 0.9151 1
O O6 16 0.0844 0.3191 0.6893 1
O O7 16 0.1765 0.2840 0.1060 1
] | 3.392 | 0.0 | 0.5776 | 0.0 |
MP | Ba2TaBiO6 | data_[Ba8Ta4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6870]
_cell_length_b [8.6870]
_cell_length_c [8.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TaBiO6]
_chemical_formula_sum '[Ba8 Ta4 Bi4 O24]'
_cell_volume [655.5455]
_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 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2692 1
] | 2.676 | 0.014 | 0.5213 | 0.0199 |
MP | Ga2NiO4 | data_[Ga32Ni16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2137]
_cell_length_b [5.9711]
_cell_length_c [19.5633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ga2NiO4]
_chemical_formula_sum '[Ga32 Ni16 O64]'
_cell_volume [1175.5444]
_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
[
Ga Ga0 4 0.0302 0.2474 0.8419 1
Ga Ga1 4 0.0314 0.2500 0.3438 1
Ga Ga2 4 0.2807 0.2516 0.0953 1
Ga Ga3 4 0.2812 0.2501 0.5930 1
Ga Ga4 2 0.0062 0.5000 0.5016 1
Ga Ga5 2 0.0560 0.0000 0.1853 1
Ga Ga6 2 0.0563 0.5000 0.6849 1
Ga Ga7 2 0.1568 0.5000 0.9719 1
Ga Ga8 2 0.2558 0.0000 0.7495 1
Ga Ga9 2 0.2564 0.5000 0.2533 1
Ga Ga10 2 0.3064 0.5000 0.4352 1
Ga Ga11 2 0.3069 0.0000 0.9386 1
Ni Ni12 2 0.0029 0.0000 0.9996 1
Ni Ni13 2 0.0311 0.0000 0.5933 1
Ni Ni14 2 0.0323 0.5000 0.0952 1
Ni Ni15 2 0.1562 0.0000 0.4686 1
Ni Ni16 2 0.2813 0.0000 0.3439 1
Ni Ni17 2 0.2817 0.5000 0.8422 1
Ni Ni18 2 0.4061 0.5000 0.7181 1
Ni Ni19 2 0.4062 0.0000 0.2191 1
O O20 4 0.1031 0.2421 0.5342 1
O O21 4 0.1064 0.2690 0.0342 1
O O22 4 0.2094 0.2418 0.4033 1
O O23 4 0.2100 0.2643 0.9055 1
O O24 4 0.3517 0.2561 0.7830 1
O O25 4 0.3535 0.2413 0.2850 1
O O26 4 0.4592 0.2417 0.1536 1
O O27 4 0.4593 0.2581 0.6530 1
O O28 2 0.0893 0.5000 0.2854 1
O O29 2 0.0900 0.5000 0.7854 1
O O30 2 0.0908 0.0000 0.2851 1
O O31 2 0.0921 0.0000 0.7830 1
O O32 2 0.2215 0.0000 0.6508 1
O O33 2 0.2218 0.5000 0.1553 1
O O34 2 0.2225 0.0000 0.1529 1
O O35 2 0.2230 0.5000 0.6528 1
O O36 2 0.3323 0.5000 0.0361 1
O O37 2 0.3398 0.0000 0.5344 1
O O38 2 0.3408 0.5000 0.5350 1
O O39 2 0.3413 0.0000 0.0363 1
O O40 2 0.4717 0.0000 0.4026 1
O O41 2 0.4728 0.5000 0.8947 1
O O42 2 0.4732 0.5000 0.4030 1
O O43 2 0.4761 0.0000 0.9051 1
] | 1.651 | 0.011 | 0.4137 | 0.0164 |
MP | KVH24(SO10)2 | data_[K4V4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.3828]
_cell_length_b [12.3828]
_cell_length_c [12.3828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [KVH24(SO10)2]
_chemical_formula_sum '[K4 V4 H96 S8 O80]'
_cell_volume [1898.7129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
V V1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0065 0.2223 0.2865 1
H H3 24 0.0213 0.2140 0.9406 1
H H4 24 0.0264 0.7072 0.4348 1
H H5 24 0.1263 0.2136 0.3241 1
S S6 8 0.1748 0.6748 0.8252 1
O O7 24 0.0011 0.5027 0.6639 1
O O8 24 0.0516 0.2012 0.3493 1
O O9 24 0.0631 0.7203 0.8295 1
O O10 8 0.2448 0.7448 0.7552 1
] | 0.597 | 0.013 | 0.23 | 0.0188 |
MP | Li2TiFeO4 | data_[Li4Ti2Fe2O8]
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 [I-4m2]
_cell_length_a [4.0996]
_cell_length_b [4.0996]
_cell_length_c [9.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Li2TiFeO4]
_chemical_formula_sum '[Li4 Ti2 Fe2 O8]'
_cell_volume [151.4451]
_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 0.5000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Ti Ti2 2 0.0000 0.5000 0.2500 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.0000 0.2507 1
O O5 4 0.0000 0.5000 0.0350 1
] | 0.882 | 0.054 | 0.2926 | 0.0577 |
MP | Ba3Ta2ZnO9 | data_[Ba3Ta2Zn1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8522]
_cell_length_b [5.8522]
_cell_length_c [7.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Ta2ZnO9]
_chemical_formula_sum '[Ba3 Ta2 Zn1 O9]'
_cell_volume [213.1069]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6622 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.1750 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1728 0.8272 0.3229 1
O O5 3 0.0000 0.5000 0.0000 1
] | 3.349 | 0.0 | 0.5745 | 0.0 |
MP | Li2V3TeO8 | data_[Li8V12Te4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6166]
_cell_length_b [8.6782]
_cell_length_c [8.8485]
_cell_angle_alpha [89.9059]
_cell_angle_beta [89.7100]
_cell_angle_gamma [89.7712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V3TeO8]
_chemical_formula_sum '[Li8 V12 Te4 O32]'
_cell_volume [661.6444]
_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 1 0.1188 0.1176 0.3774 1
Li Li1 1 0.2486 0.7517 0.2459 1
Li Li2 1 0.2543 0.2523 0.7536 1
Li Li3 1 0.3816 0.6184 0.6224 1
Li Li4 1 0.6153 0.8754 0.1210 1
Li Li5 1 0.7509 0.2532 0.2541 1
Li Li6 1 0.7529 0.7509 0.7488 1
Li Li7 1 0.8811 0.3814 0.8788 1
V V8 1 0.1110 0.3836 0.1220 1
V V9 1 0.1180 0.8675 0.6114 1
V V10 1 0.1254 0.6127 0.8752 1
V V11 1 0.3702 0.1138 0.1206 1
V V12 1 0.3783 0.3723 0.3899 1
V V13 1 0.3876 0.8786 0.8736 1
V V14 1 0.6111 0.6153 0.3778 1
V V15 1 0.6190 0.1226 0.8920 1
V V16 1 0.6286 0.3859 0.6248 1
V V17 1 0.8729 0.8862 0.3767 1
V V18 1 0.8787 0.6290 0.1098 1
V V19 1 0.8897 0.1171 0.6240 1
Te Te20 1 0.0031 0.9967 0.0019 1
Te Te21 1 0.4978 0.4980 0.9979 1
Te Te22 1 0.5018 0.0024 0.4988 1
Te Te23 1 0.9959 0.5010 0.5017 1
O O24 1 0.0939 0.8629 0.3893 1
O O25 1 0.0989 0.1017 0.6416 1
O O26 1 0.1065 0.1371 0.1392 1
O O27 1 0.1184 0.6089 0.1158 1
O O28 1 0.1324 0.3619 0.3984 1
O O29 1 0.1379 0.6083 0.6327 1
O O30 1 0.1408 0.3887 0.9112 1
O O31 1 0.1701 0.8316 0.8249 1
O O32 1 0.3195 0.3344 0.1745 1
O O33 1 0.3618 0.8933 0.0908 1
O O34 1 0.3625 0.1114 0.3645 1
O O35 1 0.3659 0.8624 0.6034 1
O O36 1 0.3938 0.1204 0.8811 1
O O37 1 0.3948 0.6336 0.8573 1
O O38 1 0.3986 0.5997 0.3599 1
O O39 1 0.4074 0.3602 0.6075 1
O O40 1 0.5976 0.1446 0.1002 1
O O41 1 0.6035 0.8631 0.3600 1
O O42 1 0.6140 0.9105 0.8616 1
O O43 1 0.6214 0.3914 0.3844 1
O O44 1 0.6331 0.6384 0.1006 1
O O45 1 0.6399 0.3910 0.8655 1
O O46 1 0.6403 0.6091 0.5890 1
O O47 1 0.6774 0.1646 0.6818 1
O O48 1 0.8188 0.6658 0.3260 1
O O49 1 0.8559 0.1098 0.4137 1
O O50 1 0.8610 0.8892 0.1353 1
O O51 1 0.8639 0.1360 0.9001 1
O O52 1 0.8811 0.8910 0.6167 1
O O53 1 0.8939 0.3607 0.6407 1
O O54 1 0.8992 0.3989 0.1419 1
O O55 1 0.9035 0.6358 0.8906 1
] | 1.203 | 0.094 | 0.3495 | 0.0886 |
MP | Mg3Si3(WO6)2 | data_[Mg24Si24W16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.0964]
_cell_length_b [12.0964]
_cell_length_c [12.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg3Si3(WO6)2]
_chemical_formula_sum '[Mg24 Si24 W16 O96]'
_cell_volume [1769.9785]
_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
[
Mg Mg0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
W W2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0359 0.0583 0.6636 1
] | 2.131 | 0.172 | 0.4693 | 0.1397 |
MP | Y2O3 | data_[Y12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1228]
_cell_length_b [3.5160]
_cell_length_c [8.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2O3]
_chemical_formula_sum '[Y12 O18]'
_cell_volume [424.6632]
_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
[
Y Y0 4 0.0320 0.0000 0.8140 1
Y Y1 4 0.1352 0.5000 0.4880 1
Y Y2 4 0.1914 0.5000 0.1373 1
O O3 4 0.0290 0.5000 0.6571 1
O O4 4 0.1280 0.0000 0.2818 1
O O5 4 0.1745 0.0000 0.9695 1
O O6 4 0.2067 0.0000 0.6226 1
O O7 2 0.0000 0.5000 0.0000 1
] | 3.956 | 0.034 | 0.615 | 0.0402 |
MP | Li14Mn2S9 | data_[Li14Mn2S9]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.0733]
_cell_length_b [7.0733]
_cell_length_c [9.9130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li14Mn2S9]
_chemical_formula_sum '[Li14 Mn2 S9]'
_cell_volume [429.5135]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0246 0.6775 0.4102 1
Li Li1 6 0.0414 0.3647 0.0893 1
Li Li2 2 0.0000 0.0000 0.2480 1
Mn Mn3 2 0.3333 0.6667 0.7555 1
S S4 6 0.0284 0.3388 0.8385 1
S S5 2 0.3333 0.6667 0.5151 1
S S6 1 0.0000 0.0000 0.5000 1
] | 1.772 | 0.0 | 0.4288 | 0.0 |
MP | La4MgSi4(C2O11)2 | data_[La8Mg2Si8C8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
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/c]
_cell_length_a [11.9192]
_cell_length_b [5.5506]
_cell_length_c [14.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La4MgSi4(C2O11)2]
_chemical_formula_sum '[La8 Mg2 Si8 C8 O44]'
_cell_volume [856.5404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2348 0.5086 0.7625 1
La La1 4 0.2421 0.0345 0.5499 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Si Si3 4 0.0524 0.5056 0.1626 1
Si Si4 4 0.2389 0.5009 0.4098 1
C C5 4 0.4083 0.5147 0.6642 1
C C6 4 0.4616 0.6631 0.9885 1
O O7 4 0.0868 0.7232 0.1023 1
O O8 4 0.0900 0.0002 0.3562 1
O O9 4 0.1001 0.2443 0.6282 1
O O10 4 0.1559 0.5670 0.2858 1
O O11 4 0.1670 0.5087 0.4817 1
O O12 4 0.3025 0.2455 0.4162 1
O O13 4 0.3391 0.7362 0.9428 1
O O14 4 0.3575 0.7178 0.6788 1
O O15 4 0.3601 0.1854 0.1868 1
O O16 4 0.4883 0.5055 0.6318 1
O O17 4 0.4960 0.0096 0.5686 1
] | 1.632 | 0.267 | 0.4112 | 0.1922 |
MP | Ba2CaMnFe2F14 | data_[Ba8Ca4Mn4Fe8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9637]
_cell_length_b [5.4824]
_cell_length_c [15.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaMnFe2F14]
_chemical_formula_sum '[Ba8 Ca4 Mn4 Fe8 F56]'
_cell_volume [1168.6962]
_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 0.1917 0.4521 0.6194 1
Ca Ca1 4 0.0000 0.0613 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Fe Fe3 8 0.1185 0.4922 0.8771 1
F F4 8 0.0106 0.4148 0.1588 1
F F5 8 0.0610 0.0807 0.6244 1
F F6 8 0.0818 0.3261 0.9846 1
F F7 8 0.1254 0.2057 0.8032 1
F F8 8 0.1255 0.2030 0.4509 1
F F9 8 0.1629 0.2990 0.2796 1
F F10 8 0.2494 0.4441 0.9183 1
] | 2.152 | 0.007 | 0.4715 | 0.0115 |
MP | Ca6Si2H6O13 | data_[Ca12Si4H12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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-3]
_cell_length_a [10.1067]
_cell_length_b [10.1067]
_cell_length_c [7.5585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ca6Si2H6O13]
_chemical_formula_sum '[Ca12 Si4 H12 O26]'
_cell_volume [668.6355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0419 0.3750 0.3774 1
Ca Ca1 6 0.0458 0.3828 0.8711 1
Si Si2 2 0.3333 0.6667 0.0966 1
Si Si3 2 0.3333 0.6667 0.6569 1
H H4 6 0.0039 0.1661 0.6287 1
H H5 6 0.0059 0.8256 0.8757 1
O O6 6 0.0673 0.7955 0.3689 1
O O7 6 0.0756 0.7853 0.8811 1
O O8 6 0.1524 0.5562 0.1477 1
O O9 6 0.1531 0.5549 0.6053 1
O O10 2 0.3333 0.6667 0.8766 1
] | 3.496 | 0.006 | 0.5849 | 0.0101 |
MP | RbAuS | data_[Rb4Au4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.7430]
_cell_length_b [8.1627]
_cell_length_c [7.0979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbAuS]
_chemical_formula_sum '[Rb4 Au4 S4]'
_cell_volume [390.6774]
_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 0.0000 0.3755 0.2500 1
Au Au1 4 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.1863 0.7500 1
] | 1.995 | 0.0 | 0.4546 | 0.0 |
MP | CdBiS2Br | data_[Cd4Bi4S8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2085]
_cell_length_b [4.0588]
_cell_length_c [9.7125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdBiS2Br]
_chemical_formula_sum '[Cd4 Bi4 S8 Br4]'
_cell_volume [520.4522]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.2176 0.5000 0.3060 1
S S3 4 0.0819 0.0000 0.2562 1
S S4 4 0.1444 0.5000 0.5539 1
Br Br5 4 0.1383 0.5000 0.9281 1
] | 1.729 | 0.018 | 0.4235 | 0.0243 |
MP | Li4B2O5 | data_[Li16B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6597]
_cell_length_b [7.1785]
_cell_length_c [6.0571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4B2O5]
_chemical_formula_sum '[Li16 B8 O20]'
_cell_volume [397.5399]
_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 0.1314 0.1968 0.2648 1
Li Li1 8 0.1339 0.4759 0.9673 1
B B2 8 0.0960 0.1513 0.6588 1
O O3 8 0.0361 0.2993 0.5190 1
O O4 8 0.2363 0.0885 0.7151 1
O O5 4 0.0000 0.0454 0.7500 1
] | 5.032 | 0.046 | 0.6747 | 0.0509 |
MP | GeAsSe | data_[Ge8As8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.1471]
_cell_length_b [10.3842]
_cell_length_c [12.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [GeAsSe]
_chemical_formula_sum '[Ge8 As8 Se8]'
_cell_volume [677.5696]
_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
[
Ge Ge0 4 0.2015 0.7500 0.2500 1
Ge Ge1 4 0.2500 0.0000 0.7662 1
As As2 8 0.0795 0.0851 0.3626 1
Se Se3 8 0.0735 0.1572 0.8839 1
] | 1.48 | 0.0 | 0.3909 | 0.0 |
MP | ZnS | data_[Zn44S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8532]
_cell_length_b [3.8532]
_cell_length_c [138.4842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn44 S44]'
_cell_volume [1780.6577]
_cell_formula_units_Z [44]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.0000 0.0682 1
Zn Zn2 1 0.0000 0.0000 0.1364 1
Zn Zn3 1 0.0000 0.0000 0.2046 1
Zn Zn4 1 0.0000 0.0000 0.2727 1
Zn Zn5 1 0.0000 0.0000 0.3409 1
Zn Zn6 1 0.0000 0.0000 0.4091 1
Zn Zn7 1 0.0000 0.0000 0.4773 1
Zn Zn8 1 0.0000 0.0000 0.5455 1
Zn Zn9 1 0.0000 0.0000 0.6136 1
Zn Zn10 1 0.0000 0.0000 0.6818 1
Zn Zn11 1 0.0000 0.0000 0.7500 1
Zn Zn12 1 0.0000 0.0000 0.8182 1
Zn Zn13 1 0.0000 0.0000 0.8636 1
Zn Zn14 1 0.0000 0.0000 0.9318 1
Zn Zn15 1 0.3333 0.6667 0.0227 1
Zn Zn16 1 0.3333 0.6667 0.0909 1
Zn Zn17 1 0.3333 0.6667 0.1591 1
Zn Zn18 1 0.3333 0.6667 0.2273 1
Zn Zn19 1 0.3333 0.6667 0.2955 1
Zn Zn20 1 0.3333 0.6667 0.3636 1
Zn Zn21 1 0.3333 0.6667 0.4318 1
Zn Zn22 1 0.3333 0.6667 0.5000 1
Zn Zn23 1 0.3333 0.6667 0.5682 1
Zn Zn24 1 0.3333 0.6667 0.6364 1
Zn Zn25 1 0.3333 0.6667 0.7046 1
Zn Zn26 1 0.3333 0.6667 0.7727 1
Zn Zn27 1 0.3333 0.6667 0.8409 1
Zn Zn28 1 0.3333 0.6667 0.9091 1
Zn Zn29 1 0.3333 0.6667 0.9773 1
Zn Zn30 1 0.6667 0.3333 0.0455 1
Zn Zn31 1 0.6667 0.3333 0.1136 1
Zn Zn32 1 0.6667 0.3333 0.1818 1
Zn Zn33 1 0.6667 0.3333 0.2500 1
Zn Zn34 1 0.6667 0.3333 0.3182 1
Zn Zn35 1 0.6667 0.3333 0.3864 1
Zn Zn36 1 0.6667 0.3333 0.4545 1
Zn Zn37 1 0.6667 0.3333 0.5227 1
Zn Zn38 1 0.6667 0.3333 0.5909 1
Zn Zn39 1 0.6667 0.3333 0.6591 1
Zn Zn40 1 0.6667 0.3333 0.7273 1
Zn Zn41 1 0.6667 0.3333 0.7955 1
Zn Zn42 1 0.6667 0.3333 0.8864 1
Zn Zn43 1 0.6667 0.3333 0.9546 1
S S44 1 0.0000 0.0000 0.0171 1
S S45 1 0.0000 0.0000 0.0852 1
S S46 1 0.0000 0.0000 0.1534 1
S S47 1 0.0000 0.0000 0.2216 1
S S48 1 0.0000 0.0000 0.2898 1
S S49 1 0.0000 0.0000 0.3580 1
S S50 1 0.0000 0.0000 0.4261 1
S S51 1 0.0000 0.0000 0.4943 1
S S52 1 0.0000 0.0000 0.5625 1
S S53 1 0.0000 0.0000 0.6307 1
S S54 1 0.0000 0.0000 0.6989 1
S S55 1 0.0000 0.0000 0.7670 1
S S56 1 0.0000 0.0000 0.8352 1
S S57 1 0.0000 0.0000 0.8807 1
S S58 1 0.0000 0.0000 0.9489 1
S S59 1 0.3333 0.6667 0.0398 1
S S60 1 0.3333 0.6667 0.1080 1
S S61 1 0.3333 0.6667 0.1761 1
S S62 1 0.3333 0.6667 0.2443 1
S S63 1 0.3333 0.6667 0.3125 1
S S64 1 0.3333 0.6667 0.3807 1
S S65 1 0.3333 0.6667 0.4489 1
S S66 1 0.3333 0.6667 0.5170 1
S S67 1 0.3333 0.6667 0.5852 1
S S68 1 0.3333 0.6667 0.6534 1
S S69 1 0.3333 0.6667 0.7216 1
S S70 1 0.3333 0.6667 0.7898 1
S S71 1 0.3333 0.6667 0.8580 1
S S72 1 0.3333 0.6667 0.9261 1
S S73 1 0.3333 0.6667 0.9943 1
S S74 1 0.6667 0.3333 0.0625 1
S S75 1 0.6667 0.3333 0.1307 1
S S76 1 0.6667 0.3333 0.1989 1
S S77 1 0.6667 0.3333 0.2670 1
S S78 1 0.6667 0.3333 0.3352 1
S S79 1 0.6667 0.3333 0.4034 1
S S80 1 0.6667 0.3333 0.4716 1
S S81 1 0.6667 0.3333 0.5398 1
S S82 1 0.6667 0.3333 0.6080 1
S S83 1 0.6667 0.3333 0.6761 1
S S84 1 0.6667 0.3333 0.7443 1
S S85 1 0.6667 0.3333 0.8125 1
S S86 1 0.6667 0.3333 0.9034 1
S S87 1 0.6667 0.3333 0.9716 1
] | 2.015 | 0.0 | 0.4568 | 0.0 |
MP | SrH18Cl2O17 | data_[Sr4H72Cl8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [19.2619]
_cell_length_b [6.8848]
_cell_length_c [11.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrH18Cl2O17]
_chemical_formula_sum '[Sr4 H72 Cl8 O68]'
_cell_volume [1500.2272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.4412 0.7500 1
H H1 16 0.0402 0.2712 0.0386 1
H H2 16 0.1082 0.1675 0.6210 1
H H3 16 0.1347 0.3638 0.5683 1
H H4 16 0.2355 0.4528 0.0623 1
H H5 8 0.0000 0.0397 0.1826 1
Cl Cl6 8 0.1693 0.1832 0.2500 1
O O7 16 0.0919 0.2960 0.5946 1
O O8 16 0.1560 0.0669 0.1436 1
O O9 8 0.0000 0.2733 0.0936 1
O O10 8 0.1235 0.3523 0.2500 1
O O11 8 0.2045 0.5000 0.0000 1
O O12 8 0.2410 0.2483 0.2500 1
O O13 4 0.0000 0.0519 0.7500 1
] | 5.134 | 0.011 | 0.6798 | 0.0164 |
MP | H4BrN | data_[H8Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8468]
_cell_length_b [5.8468]
_cell_length_c [4.3518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [H4BrN]
_chemical_formula_sum '[H8 Br2 N2]'
_cell_volume [148.7635]
_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 8 0.0000 0.1467 0.1371 1
Br Br1 2 0.0000 0.5000 0.3975 1
N N2 2 0.0000 0.0000 0.0000 1
] | 4.311 | 0.0 | 0.6362 | 0.0 |
MP | RbNaCaTh(Si2O5)4 | data_[Rb2Na2Ca2Th2Si16O40]
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
Ca 1.0000 1.8000 1.1400
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42c]
_cell_length_a [7.6833]
_cell_length_b [7.6833]
_cell_length_c [14.8636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [112]
_chemical_formula_structural [RbNaCaTh(Si2O5)4]
_chemical_formula_sum '[Rb2 Na2 Ca2 Th2 Si16 O40]'
_cell_volume [877.4383]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.7500 1
Ca Ca2 2 0.0000 0.5000 0.2500 1
Th Th3 2 0.0000 0.0000 0.2500 1
Si Si4 8 0.2622 0.3331 0.8906 1
Si Si5 8 0.2660 0.3350 0.1089 1
O O6 8 0.1071 0.2373 0.8391 1
O O7 8 0.1072 0.2506 0.1638 1
O O8 8 0.2434 0.3118 0.0001 1
O O9 8 0.2546 0.4559 0.3624 1
O O10 8 0.2587 0.4586 0.6363 1
] | 4.935 | 0.001 | 0.6699 | 0.0024 |
MP | K3InCl6 | data_[K12In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9974]
_cell_length_b [7.7491]
_cell_length_c [12.5893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3InCl6]
_chemical_formula_sum '[K12 In4 Cl24]'
_cell_volume [1199.5042]
_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 0.0998 0.5224 0.3616 1
K K1 4 0.3158 0.0618 0.2637 1
K K2 4 0.3210 0.5677 0.1115 1
In In3 2 0.0000 0.0000 0.5000 1
In In4 2 0.5000 0.0000 0.0000 1
Cl Cl5 4 0.1015 0.7187 0.5911 1
Cl Cl6 4 0.1148 0.0105 0.3733 1
Cl Cl7 4 0.1369 0.1777 0.6507 1
Cl Cl8 4 0.3480 0.7099 0.3949 1
Cl Cl9 4 0.3495 0.2051 0.0040 1
Cl Cl10 4 0.4996 0.1363 0.8123 1
] | 3.53 | 0.0 | 0.5873 | 0.0 |
MP | Li6V3Fe(PO4)6 | data_[Li6V3Fe1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
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 [P1]
_cell_length_a [8.6337]
_cell_length_b [8.6350]
_cell_length_c [8.6504]
_cell_angle_alpha [61.6283]
_cell_angle_beta [61.3214]
_cell_angle_gamma [61.4028]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6V3Fe(PO4)6]
_chemical_formula_sum '[Li6 V3 Fe1 P6 O24]'
_cell_volume [470.8603]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0253 0.0061 0.9970 1
Li Li1 1 0.2432 0.8470 0.6573 1
Li Li2 1 0.4741 0.5023 0.4906 1
Li Li3 1 0.6603 0.2401 0.8463 1
Li Li4 1 0.7502 0.1530 0.3478 1
Li Li5 1 0.8446 0.6622 0.2414 1
V V6 1 0.1441 0.1451 0.1380 1
V V7 1 0.3562 0.3623 0.3552 1
V V8 1 0.6445 0.6461 0.6459 1
Fe Fe9 1 0.8518 0.8502 0.8524 1
P P10 1 0.0471 0.7510 0.4507 1
P P11 1 0.2489 0.5448 0.9578 1
P P12 1 0.4528 0.0510 0.7480 1
P P13 1 0.5455 0.9614 0.2490 1
P P14 1 0.7500 0.4531 0.0470 1
P P15 1 0.9561 0.2478 0.5407 1
O O16 1 0.0140 0.8056 0.6139 1
O O17 1 0.0458 0.9213 0.2700 1
O O18 1 0.0868 0.7370 0.9344 1
O O19 1 0.1260 0.2888 0.5024 1
O O20 1 0.1998 0.3829 0.9876 1
O O21 1 0.2379 0.5940 0.4295 1
O O22 1 0.2626 0.0704 0.9057 1
O O23 1 0.2992 0.5131 0.1192 1
O O24 1 0.3750 0.0002 0.2087 1
O O25 1 0.4085 0.5722 0.7644 1
O O26 1 0.4547 0.2325 0.5791 1
O O27 1 0.4880 0.8894 0.6896 1
O O28 1 0.5281 0.1207 0.2978 1
O O29 1 0.5714 0.7684 0.4064 1
O O30 1 0.5942 0.4328 0.2408 1
O O31 1 0.6125 0.0132 0.8098 1
O O32 1 0.6925 0.4853 0.8892 1
O O33 1 0.7340 0.9370 0.0837 1
O O34 1 0.7655 0.4101 0.5707 1
O O35 1 0.8093 0.6121 0.0141 1
O O36 1 0.8878 0.6907 0.4868 1
O O37 1 0.9053 0.2594 0.0710 1
O O38 1 0.9336 0.0863 0.7311 1
O O39 1 0.9726 0.2022 0.3801 1
] | 1.617 | 0.047 | 0.4093 | 0.0518 |
MP | As3Pb5ClO12 | data_[As6Pb10Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.4629]
_cell_length_b [10.4629]
_cell_length_c [7.4819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [As3Pb5ClO12]
_chemical_formula_sum '[As6 Pb10 Cl2 O24]'
_cell_volume [709.3303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 6 0.0251 0.4055 0.7500 1
Pb Pb1 6 0.0104 0.7570 0.7500 1
Pb Pb2 4 0.3333 0.6667 0.0037 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0913 0.3562 0.5669 1
O O5 6 0.1151 0.5980 0.7500 1
O O6 6 0.1645 0.6715 0.2500 1
] | 3.058 | 0.004 | 0.5528 | 0.0073 |
MP | CsLa3O5 | data_[Cs4La12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9519]
_cell_length_b [3.8001]
_cell_length_c [18.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsLa3O5]
_chemical_formula_sum '[Cs4 La12 O20]'
_cell_volume [777.5429]
_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 0.0312 0.7500 0.3742 1
La La1 4 0.1114 0.7500 0.8359 1
La La2 4 0.1542 0.2500 0.0109 1
La La3 4 0.1847 0.7500 0.1832 1
O O4 4 0.0232 0.7500 0.0796 1
O O5 4 0.0698 0.2500 0.2287 1
O O6 4 0.1928 0.2500 0.7857 1
O O7 4 0.2252 0.7500 0.9478 1
O O8 4 0.2298 0.7500 0.6152 1
] | 3.487 | 0.041 | 0.5843 | 0.0465 |
MP | HgH8C2S2(NCl)4 | data_[Hg4H32C8S8N16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7819]
_cell_length_b [15.1167]
_cell_length_c [11.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH8C2S2(NCl)4]
_chemical_formula_sum '[Hg4 H32 C8 S8 N16 Cl16]'
_cell_volume [1365.9175]
_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
[
Hg Hg0 4 0.2850 0.0200 0.1772 1
H H1 4 0.0769 0.0624 0.6923 1
H H2 4 0.1004 0.6650 0.4257 1
H H3 4 0.1289 0.6169 0.8822 1
H H4 4 0.2071 0.1430 0.4761 1
H H5 4 0.2468 0.5990 0.4026 1
H H6 4 0.2753 0.0822 0.6206 1
H H7 4 0.3767 0.2333 0.8963 1
H H8 4 0.4486 0.1375 0.9951 1
C C9 4 0.0334 0.1409 0.5422 1
C C10 4 0.3609 0.7046 0.5210 1
S S11 4 0.1020 0.7173 0.0819 1
S S12 4 0.3440 0.6999 0.1020 1
N N13 4 0.0109 0.6049 0.8777 1
N N14 4 0.1861 0.1246 0.5500 1
N N15 4 0.2268 0.6517 0.4478 1
N N16 4 0.4779 0.1909 0.9569 1
Cl Cl17 4 0.1379 0.0775 0.9558 1
Cl Cl18 4 0.2087 0.1589 0.2859 1
Cl Cl19 4 0.3484 0.6033 0.8254 1
Cl Cl20 4 0.3692 0.5251 0.2827 1
] | 3.128 | 0.033 | 0.5582 | 0.0392 |
MP | CuGeI3 | data_[Cu2Ge2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.9108]
_cell_length_b [9.8728]
_cell_length_c [4.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuGeI3]
_chemical_formula_sum '[Cu2 Ge2 I6]'
_cell_volume [337.4745]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.4614 0.5000 0.5388 1
Ge Ge1 2 0.3911 0.0000 0.1018 1
I I2 4 0.0218 0.1848 0.1119 1
I I3 2 0.1278 0.5000 0.6236 1
] | 0.669 | 0.255 | 0.2472 | 0.186 |
MP | Li8SiO6 | data_[Li16Si2O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.4512]
_cell_length_b [5.4512]
_cell_length_c [10.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8SiO6]
_chemical_formula_sum '[Li16 Si2 O12]'
_cell_volume [275.2937]
_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 6 0.0000 0.3081 0.2701 1
Li Li1 6 0.0000 0.3940 0.6293 1
Li Li2 4 0.3333 0.6667 0.4115 1
Si Si3 2 0.0000 0.0000 0.4995 1
O O4 6 0.0000 0.2884 0.4530 1
O O5 4 0.3333 0.6667 0.2198 1
O O6 2 0.0000 0.0000 0.1568 1
] | 4.451 | 0.0 | 0.6441 | 0.0 |
MP | Tl3BiI6 | data_[Tl12Bi4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0165]
_cell_length_b [9.2790]
_cell_length_c [13.9621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3BiI6]
_chemical_formula_sum '[Tl12 Bi4 I24]'
_cell_volume [1759.3331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0467 0.1593 0.3083 1
Tl Tl1 4 0.2059 0.6414 0.9851 1
Tl Tl2 4 0.3502 0.1231 0.1309 1
Bi Bi3 4 0.2667 0.5036 0.2985 1
I I4 4 0.1024 0.5116 0.4144 1
I I5 4 0.1080 0.1423 0.6196 1
I I6 4 0.1879 0.6927 0.7073 1
I I7 4 0.3162 0.1985 0.3838 1
I I8 4 0.4028 0.6640 0.4687 1
I I9 4 0.4251 0.0141 0.6817 1
] | 2.509 | 0.009 | 0.5064 | 0.014 |
MP | Cs3As5O9 | data_[Cs3As5O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.7044]
_cell_length_b [8.7044]
_cell_length_c [6.2108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cs3As5O9]
_chemical_formula_sum '[Cs3 As5 O9]'
_cell_volume [407.5280]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.3716 0.9957 1
As As1 3 0.0000 0.7392 0.4981 1
As As2 2 0.3333 0.6667 0.4726 1
O O3 6 0.1866 0.7181 0.6266 1
O O4 3 0.0000 0.6807 0.2354 1
] | 3.143 | 0.0 | 0.5593 | 0.0 |
MP | TmH9C5(NO4)2 | data_[Tm2H18C10N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.1881]
_cell_length_b [7.2816]
_cell_length_c [6.6292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TmH9C5(NO4)2]
_chemical_formula_sum '[Tm2 H18 C10 N4 O16]'
_cell_volume [514.7884]
_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
[
Tm Tm0 2 0.0000 0.5491 0.0000 1
H H1 4 0.0068 0.9955 0.1836 1
H H2 4 0.1281 0.1523 0.4640 1
H H3 4 0.1877 0.2040 0.8718 1
H H4 4 0.2246 0.9639 0.5766 1
H H5 2 0.0000 0.6336 0.5000 1
C C6 4 0.0859 0.9206 0.2925 1
C C7 4 0.2355 0.2577 0.0324 1
C C8 2 0.0000 0.4824 0.5000 1
N N9 4 0.1531 0.0182 0.4557 1
O O10 4 0.0034 0.4009 0.3318 1
O O11 4 0.1067 0.7555 0.2576 1
O O12 4 0.1530 0.7101 0.8772 1
O O13 4 0.1722 0.3652 0.1135 1
] | 4.388 | 0.107 | 0.6406 | 0.0978 |
MP | Li4Mn3Fe2Sb3O16 | data_[Li8Mn6Fe4Sb6O32]
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
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9660]
_cell_length_b [6.0566]
_cell_length_c [9.8344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Fe2Sb3O16]
_chemical_formula_sum '[Li8 Mn6 Fe4 Sb6 O32]'
_cell_volume [652.5985]
_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 0.0125 0.0000 0.0106 1
Li Li1 2 0.1764 0.5000 0.6008 1
Li Li2 2 0.3389 0.0000 0.1187 1
Li Li3 2 0.5000 0.5000 0.4965 1
Mn Mn4 4 0.0863 0.2546 0.2870 1
Mn Mn5 2 0.1687 0.0000 0.7864 1
Fe Fe6 2 0.1572 0.5000 0.0151 1
Fe Fe7 2 0.3232 0.0000 0.4979 1
Sb Sb8 4 0.4164 0.2479 0.7824 1
Sb Sb9 2 0.3279 0.5000 0.2834 1
O O10 4 0.0676 0.2448 0.8986 1
O O11 4 0.2481 0.2745 0.1615 1
O O12 4 0.2706 0.2280 0.6562 1
O O13 4 0.4047 0.2599 0.4055 1
O O14 2 0.0223 0.5000 0.1768 1
O O15 2 0.1569 0.0000 0.4016 1
O O16 2 0.1695 0.5000 0.3936 1
O O17 2 0.3441 0.5000 0.8932 1
O O18 2 0.3460 0.0000 0.8978 1
O O19 2 0.4833 0.0000 0.6613 1
O O20 2 0.4902 0.5000 0.6793 1
O O21 2 0.4952 0.5000 0.1963 1
] | 0.549 | 0.062 | 0.2179 | 0.0643 |
MP | Nd2WO6 | data_[Nd8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4512]
_cell_length_b [9.4249]
_cell_length_c [10.2917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Nd2WO6]
_chemical_formula_sum '[Nd8 W4 O24]'
_cell_volume [528.7543]
_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 0.0229 0.3962 0.0377 1
Nd Nd1 4 0.0346 0.2813 0.6318 1
W W2 4 0.0409 0.0038 0.1479 1
O O3 4 0.0753 0.6518 0.4724 1
O O4 4 0.1700 0.5493 0.2112 1
O O5 4 0.1835 0.8618 0.2595 1
O O6 4 0.1899 0.8653 0.6789 1
O O7 4 0.2230 0.3878 0.4348 1
O O8 4 0.2490 0.9116 0.0086 1
] | 3.728 | 0.0 | 0.6005 | 0.0 |
MP | Lu4V4O13 | data_[Lu16V16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1228]
_cell_length_b [7.1820]
_cell_length_c [12.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu4V4O13]
_chemical_formula_sum '[Lu16 V16 O52]'
_cell_volume [1015.3106]
_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
[
Lu Lu0 8 0.0075 0.2590 0.2705 1
Lu Lu1 4 0.2463 0.5000 0.7557 1
Lu Lu2 2 0.0000 0.0000 0.0000 1
Lu Lu3 2 0.0000 0.5000 0.0000 1
V V4 4 0.2430 0.5000 0.2459 1
V V5 4 0.2500 0.2500 0.0000 1
V V6 4 0.2500 0.2500 0.5000 1
V V7 2 0.0000 0.0000 0.5000 1
V V8 2 0.0000 0.5000 0.5000 1
O O9 8 0.0581 0.2390 0.9220 1
O O10 8 0.0818 0.2191 0.4645 1
O O11 8 0.2008 0.2373 0.3281 1
O O12 8 0.2407 0.1955 0.8425 1
O O13 4 0.0660 0.5000 0.6778 1
O O14 4 0.0777 0.5000 0.1962 1
O O15 4 0.0787 0.0000 0.6793 1
O O16 4 0.1961 0.5000 0.5053 1
O O17 4 0.2194 0.0000 0.0584 1
] | 0.343 | 0.221 | 0.1589 | 0.1678 |
MP | PCN2Cl3 | data_[P12C12N24Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.7695]
_cell_length_b [10.3893]
_cell_length_c [11.3412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PCN2Cl3]
_chemical_formula_sum '[P12 C12 N24 Cl36]'
_cell_volume [1830.7998]
_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
[
P P0 4 0.0774 0.1621 0.3481 1
P P1 4 0.2905 0.6229 0.8896 1
P P2 4 0.3505 0.2024 0.9925 1
C C3 4 0.1578 0.5317 0.7525 1
C C4 4 0.1966 0.1655 0.8504 1
C C5 4 0.3803 0.0551 0.5312 1
N N6 4 0.1175 0.2041 0.8093 1
N N7 4 0.1315 0.0347 0.3369 1
N N8 4 0.2235 0.6127 0.7649 1
N N9 4 0.2517 0.2185 0.9362 1
N N10 4 0.3295 0.0129 0.4347 1
N N11 4 0.3938 0.1747 0.5662 1
Cl Cl12 4 0.0424 0.6568 0.2469 1
Cl Cl13 4 0.0576 0.1666 0.5181 1
Cl Cl14 4 0.1027 0.5200 0.6030 1
Cl Cl15 4 0.2273 0.0269 0.7777 1
Cl Cl16 4 0.2374 0.7150 0.0161 1
Cl Cl17 4 0.3648 0.0568 0.1110 1
Cl Cl18 4 0.3817 0.7448 0.8534 1
Cl Cl19 4 0.4264 0.1535 0.8728 1
Cl Cl20 4 0.4410 0.5581 0.1280 1
] | 3.52 | 0.061 | 0.5866 | 0.0635 |
MP | K3W2N5 | data_[K24W16N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [13.0399]
_cell_length_b [13.0399]
_cell_length_c [9.5622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [K3W2N5]
_chemical_formula_sum '[K24 W16 N40]'
_cell_volume [1625.9494]
_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 0.0797 0.7751 0.8107 1
K K1 8 0.0985 0.2804 0.4816 1
K K2 4 0.0000 0.0000 0.0512 1
K K3 4 0.0000 0.0000 0.5059 1
W W4 8 0.0947 0.7772 0.2280 1
W W5 8 0.1114 0.3159 0.0560 1
N N6 8 0.0039 0.1385 0.2866 1
N N7 8 0.0357 0.6827 0.0945 1
N N8 8 0.0830 0.1365 0.6869 1
N N9 8 0.1455 0.6993 0.3831 1
N N10 8 0.1542 0.1902 0.9707 1
] | 2.151 | 0.0 | 0.4714 | 0.0 |
MP | SrAgP | data_[Sr2Ag2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4344]
_cell_length_b [4.4344]
_cell_length_c [8.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrAgP]
_chemical_formula_sum '[Sr2 Ag2 P2]'
_cell_volume [142.9632]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.7500 1
P P2 2 0.3333 0.6667 0.2500 1
] | 0.113 | 0.0 | 0.0707 | 0.0 |
MP | KTbCr2O8 | data_[K4Tb4Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8119]
_cell_length_b [9.2137]
_cell_length_c [13.9103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KTbCr2O8]
_chemical_formula_sum '[K4 Tb4 Cr8 O32]'
_cell_volume [744.8737]
_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 0.2372 0.4090 0.4126 1
Tb Tb1 4 0.2232 0.0421 0.8578 1
Cr Cr2 4 0.2283 0.1843 0.1174 1
Cr Cr3 4 0.2326 0.3470 0.6622 1
O O4 4 0.0048 0.3433 0.5874 1
O O5 4 0.0160 0.3031 0.1038 1
O O6 4 0.0195 0.7321 0.6073 1
O O7 4 0.0282 0.6203 0.0981 1
O O8 4 0.1721 0.4847 0.7334 1
O O9 4 0.2053 0.1104 0.2261 1
O O10 4 0.2071 0.0550 0.0338 1
O O11 4 0.2460 0.8092 0.2208 1
] | 2.724 | 0.0 | 0.5255 | 0.0 |
MP | Mg2NiPt | data_[Mg4Ni2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6278]
_cell_length_b [10.4850]
_cell_length_c [15.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2NiPt]
_chemical_formula_sum '[Mg4 Ni2 Pt2]'
_cell_volume [1515.6813]
_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
[
Mg Mg0 4 0.2490 0.5000 0.5000 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 1.57 | 2.228 | 0.4031 | 0.6913 |
MP | CsTiH24(SO10)2 | data_[Cs4Ti4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.4342]
_cell_length_b [12.4626]
_cell_length_c [12.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsTiH24(SO10)2]
_chemical_formula_sum '[Cs4 Ti4 H96 S8 O80]'
_cell_volume [1933.2018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
H H2 8 0.0085 0.2285 0.2821 1
H H3 8 0.0219 0.7089 0.4354 1
H H4 8 0.0222 0.2138 0.9388 1
H H5 8 0.0585 0.5264 0.7082 1
H H6 8 0.0654 0.5220 0.2882 1
H H7 8 0.1274 0.2203 0.3207 1
H H8 8 0.1842 0.6280 0.2197 1
H H9 8 0.2104 0.0614 0.9769 1
H H10 8 0.2134 0.5613 0.5258 1
H H11 8 0.2191 0.1834 0.6293 1
H H12 8 0.2226 0.5094 0.2279 1
H H13 8 0.2306 0.2211 0.5111 1
S S14 8 0.1715 0.6735 0.8272 1
O O15 8 0.0013 0.1650 0.0012 1
O O16 8 0.0046 0.0040 0.8363 1
O O17 8 0.0528 0.2070 0.3445 1
O O18 8 0.0618 0.7216 0.8316 1
O O19 8 0.1597 0.5536 0.2074 1
O O20 8 0.1643 0.5633 0.7804 1
O O21 8 0.1653 0.0003 0.0026 1
O O22 8 0.2071 0.1591 0.5547 1
O O23 8 0.2158 0.6657 0.9386 1
O O24 8 0.2434 0.7422 0.7595 1
] | 0.086 | 0.028 | 0.0574 | 0.0345 |
MP | NaMg3In(MoO4)5 | data_[Na2Mg6In2Mo10O40]
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
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1117]
_cell_length_b [7.1746]
_cell_length_c [18.2620]
_cell_angle_alpha [87.3844]
_cell_angle_beta [87.4920]
_cell_angle_gamma [79.1760]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaMg3In(MoO4)5]
_chemical_formula_sum '[Na2 Mg6 In2 Mo10 O40]'
_cell_volume [913.6717]
_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 1 0.3655 0.1621 0.2164 1
Na Na1 1 0.6336 0.8375 0.7833 1
Mg Mg2 1 0.2506 0.1991 0.7649 1
Mg Mg3 1 0.2788 0.9216 0.6286 1
Mg Mg4 1 0.3084 0.6755 0.0060 1
Mg Mg5 1 0.3235 0.4264 0.3860 1
Mg Mg6 1 0.6721 0.5763 0.6166 1
Mg Mg7 1 0.7498 0.7987 0.2317 1
In In8 1 0.6869 0.3293 0.9923 1
In In9 1 0.7202 0.0774 0.3748 1
Mo Mo10 1 0.1826 0.7214 0.8083 1
Mo Mo11 1 0.2273 0.4394 0.5936 1
Mo Mo12 1 0.2332 0.1874 0.9737 1
Mo Mo13 1 0.2535 0.9533 0.4153 1
Mo Mo14 1 0.2820 0.6742 0.2142 1
Mo Mo15 1 0.7180 0.3250 0.7840 1
Mo Mo16 1 0.7480 0.0442 0.5874 1
Mo Mo17 1 0.7704 0.8084 0.0261 1
Mo Mo18 1 0.7737 0.5611 0.4068 1
Mo Mo19 1 0.8197 0.2791 0.1922 1
O O20 1 0.0128 0.7137 0.0054 1
O O21 1 0.0200 0.4651 0.3970 1
O O22 1 0.0244 0.0419 0.3779 1
O O23 1 0.0421 0.7860 0.2360 1
O O24 1 0.0633 0.2034 0.1710 1
O O25 1 0.2130 0.4929 0.7687 1
O O26 1 0.2521 0.9634 0.5114 1
O O27 1 0.2549 0.1481 0.8787 1
O O28 1 0.2707 0.2150 0.6477 1
O O29 1 0.2759 0.8965 0.7442 1
O O30 1 0.2919 0.3880 0.5003 1
O O31 1 0.2994 0.9652 0.0220 1
O O32 1 0.3000 0.6174 0.1202 1
O O33 1 0.3130 0.7010 0.8911 1
O O34 1 0.3316 0.7124 0.3917 1
O O35 1 0.3362 0.4553 0.2706 1
O O36 1 0.3605 0.6227 0.6166 1
O O37 1 0.3767 0.3660 0.9971 1
O O38 1 0.4069 0.1181 0.3752 1
O O39 1 0.4463 0.8331 0.2304 1
O O40 1 0.5552 0.1660 0.7694 1
O O41 1 0.5919 0.8838 0.6246 1
O O42 1 0.6185 0.6372 0.0043 1
O O43 1 0.6359 0.3811 0.3827 1
O O44 1 0.6642 0.5441 0.7294 1
O O45 1 0.6702 0.2871 0.6092 1
O O46 1 0.6833 0.2989 0.1110 1
O O47 1 0.7006 0.0316 0.9763 1
O O48 1 0.7008 0.3875 0.8784 1
O O49 1 0.7092 0.6126 0.4987 1
O O50 1 0.7236 0.1024 0.2554 1
O O51 1 0.7296 0.7831 0.3502 1
O O52 1 0.7471 0.8513 0.1213 1
O O53 1 0.7492 0.0322 0.4891 1
O O54 1 0.7890 0.5055 0.2320 1
O O55 1 0.9372 0.7976 0.8292 1
O O56 1 0.9567 0.2134 0.7637 1
O O57 1 0.9789 0.5344 0.6028 1
O O58 1 0.9797 0.9606 0.6205 1
O O59 1 0.9896 0.2870 0.9967 1
] | 2.963 | 0.006 | 0.5453 | 0.0101 |
MP | Sr3ScRhO6 | data_[Sr18Sc6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7792]
_cell_length_b [9.7792]
_cell_length_c [11.1591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3ScRhO6]
_chemical_formula_sum '[Sr18 Sc6 Rh6 O36]'
_cell_volume [924.1937]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3689 0.7500 1
Sc Sc1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0202 0.1733 0.8805 1
] | 2.258 | 0.0 | 0.4823 | 0.0 |
MP | Li4Mn3P4(HO8)2 | data_[Li8Mn6P8H4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3875]
_cell_length_b [9.4355]
_cell_length_c [8.6675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Mn3P4(HO8)2]
_chemical_formula_sum '[Li8 Mn6 P8 H4 O32]'
_cell_volume [685.5468]
_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 0.0494 0.1441 0.0913 1
Li Li1 4 0.2935 0.5062 0.2079 1
Mn Mn2 4 0.3740 0.6355 0.5990 1
Mn Mn3 2 0.5000 0.0000 0.5000 1
P P4 4 0.1619 0.6788 0.8036 1
P P5 4 0.3782 0.1859 0.0646 1
H H6 4 0.1041 0.1999 0.8519 1
O O7 4 0.0136 0.1902 0.7129 1
O O8 4 0.1482 0.6120 0.6332 1
O O9 4 0.1996 0.2117 0.0170 1
O O10 4 0.2308 0.6679 0.3306 1
O O11 4 0.2639 0.5866 0.9629 1
O O12 4 0.3928 0.1373 0.9026 1
O O13 4 0.4490 0.0734 0.2107 1
O O14 4 0.4732 0.1741 0.6326 1
] | 3.698 | 0.049 | 0.5986 | 0.0535 |
MP | Sr2HN | data_[Sr6H3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8259]
_cell_length_b [3.8259]
_cell_length_c [19.0339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2HN]
_chemical_formula_sum '[Sr6 H3 N3]'
_cell_volume [241.2762]
_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
[
Sr Sr0 6 0.0000 0.0000 0.2386 1
H H1 3 0.0000 0.0000 0.0000 1
N N2 3 -0.0000 -0.0000 0.5000 1
] | 1.806 | 0.0 | 0.4329 | 0.0 |
MP | LiVSO4F3 | data_[Li4V4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.0715]
_cell_length_b [10.3380]
_cell_length_c [8.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiVSO4F3]
_chemical_formula_sum '[Li4 V4 S4 O16 F12]'
_cell_volume [588.9807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.6760 0.4772 0.4211 1
Li Li1 2 0.8086 0.0213 0.4275 1
V V2 2 0.0007 0.2565 0.9931 1
V V3 2 0.5002 0.2431 0.9928 1
S S4 2 0.2555 0.2513 0.3195 1
S S5 2 0.7473 0.2510 0.6616 1
O O6 2 0.1036 0.3124 0.2017 1
O O7 2 0.1645 0.1515 0.4135 1
O O8 2 0.3540 0.3542 0.4057 1
O O9 2 0.4010 0.1871 0.2000 1
O O10 2 0.5987 0.3101 0.7765 1
O O11 2 0.6702 0.1436 0.5658 1
O O12 2 0.8200 0.3570 0.5621 1
O O13 2 0.9011 0.1932 0.7743 1
F F14 2 0.2496 0.2513 0.8942 1
F F15 2 0.5058 0.4148 0.0532 1
F F16 2 0.5551 0.0820 0.9179 1
F F17 2 0.7517 0.2474 0.1008 1
F F18 2 0.9437 0.4183 0.9227 1
F F19 2 0.9989 0.0834 0.0480 1
] | 1.401 | 0.056 | 0.3797 | 0.0594 |
MP | HgWO4 | data_[Hg8W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.4707]
_cell_length_b [15.3587]
_cell_length_c [5.3056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [HgWO4]
_chemical_formula_sum '[Hg8 W8 O32]'
_cell_volume [608.7695]
_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
[
Hg Hg0 8 0.2500 0.1791 0.7500 1
W W1 8 0.0000 0.0823 0.3049 1
O O2 8 0.0000 0.0812 0.9643 1
O O3 8 0.0000 0.1850 0.5351 1
O O4 8 0.1544 0.0000 0.5000 1
O O5 8 0.2500 0.1376 0.2500 1
] | 0.979 | 0.264 | 0.311 | 0.1907 |
MP | Rb3NiF7 | data_[Rb6Ni2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1196]
_cell_length_b [8.1196]
_cell_length_c [5.9415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb3NiF7]
_chemical_formula_sum '[Rb6 Ni2 F14]'
_cell_volume [391.7168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1905 0.6905 0.5000 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1100 0.3900 0.2169 1
F F4 4 0.1570 0.6570 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
] | 0.861 | 0.011 | 0.2884 | 0.0164 |
MP | Ho(BO2)6 | data_[Ho6B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.4875]
_cell_length_b [8.4875]
_cell_length_c [20.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ho(BO2)6]
_chemical_formula_sum '[Ho6 B36 O72]'
_cell_volume [1299.7051]
_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
[
Ho Ho0 6 0.0000 0.0000 0.4999 1
B B1 18 0.0064 0.7103 0.5822 1
B B2 18 0.0960 0.6821 0.7978 1
O O3 18 0.0035 0.4702 0.4621 1
O O4 18 0.0621 0.2400 0.4297 1
O O5 18 0.0800 0.7278 0.1814 1
O O6 18 0.0869 0.2240 0.5816 1
] | 0.129 | 0.136 | 0.0781 | 0.1172 |
MP | CrCu(PSe3)2 | data_[Cr2Cu2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.2565]
_cell_length_b [10.8289]
_cell_length_c [7.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CrCu(PSe3)2]
_chemical_formula_sum '[Cr2 Cu2 P4 Se12]'
_cell_volume [465.7265]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.3329 0.0000 1
Cu Cu1 2 0.0000 0.6704 0.0000 1
P P2 4 0.0521 0.9995 0.1614 1
Se Se3 4 0.2304 0.4918 0.2381 1
Se Se4 4 0.2375 0.1764 0.2386 1
Se Se5 4 0.2384 0.3307 0.7617 1
] | 0.64 | 0.0 | 0.2404 | 0.0 |
MP | Li2Fe2(SiO3)3 | data_[Li8Fe8Si12O36]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3898]
_cell_length_b [9.6545]
_cell_length_c [6.2809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Fe2(SiO3)3]
_chemical_formula_sum '[Li8 Fe8 Si12 O36]'
_cell_volume [751.3015]
_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 0.0840 0.0589 0.8514 1
Fe Fe1 8 0.1638 0.0024 0.2983 1
Si Si2 4 0.0360 0.2500 0.4651 1
Si Si3 4 0.0812 0.7500 0.9641 1
Si Si4 4 0.2144 0.7500 0.5672 1
O O5 8 0.0724 0.6026 0.0856 1
O O6 8 0.0957 0.1088 0.5412 1
O O7 8 0.2258 0.1047 0.0024 1
O O8 4 0.0249 0.2500 0.2003 1
O O9 4 0.0934 0.7500 0.4606 1
O O10 4 0.1967 0.7500 0.8278 1
] | 3.335 | 0.079 | 0.5735 | 0.0775 |
MP | Co4Mo4O19 | data_[Co4Mo4O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8722]
_cell_length_b [6.9442]
_cell_length_c [9.4277]
_cell_angle_alpha [76.9748]
_cell_angle_beta [81.3190]
_cell_angle_gamma [74.9667]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co4Mo4O19]
_chemical_formula_sum '[Co4 Mo4 O19]'
_cell_volume [421.2866]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.1656 0.6483 0.6931 1
Co Co1 1 0.1998 0.8285 0.9670 1
Co Co2 1 0.8039 0.1678 0.0318 1
Co Co3 1 0.8329 0.3505 0.3070 1
Mo Mo4 1 0.0113 0.1939 0.6789 1
Mo Mo5 1 0.2428 0.2975 0.0544 1
Mo Mo6 1 0.7577 0.7019 0.9457 1
Mo Mo7 1 0.9891 0.8059 0.3202 1
O O8 1 0.0767 0.7768 0.4923 1
O O9 1 0.1250 0.3165 0.2357 1
O O10 1 0.1283 0.1326 0.9853 1
O O11 1 0.1459 0.9235 0.7468 1
O O12 1 0.1633 0.3710 0.6721 1
O O13 1 0.2038 0.5456 0.9307 1
O O14 1 0.2047 0.7496 0.1926 1
O O15 1 0.4058 0.6153 0.6471 1
O O16 1 0.4548 0.0205 0.4604 1
O O17 1 0.4975 0.8110 0.9375 1
O O18 1 0.5035 0.1921 0.0623 1
O O19 1 0.5926 0.3834 0.3528 1
O O20 1 0.7950 0.4539 0.0694 1
O O21 1 0.7958 0.2500 0.8066 1
O O22 1 0.8369 0.6290 0.3280 1
O O23 1 0.8548 0.0772 0.2528 1
O O24 1 0.8733 0.8656 0.0147 1
O O25 1 0.8746 0.6829 0.7642 1
O O26 1 0.9214 0.2236 0.5076 1
] | 0.012 | 0.325 | 0.0122 | 0.2208 |
MP | In4Se3 | data_[In16Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [12.5711]
_cell_length_b [15.5937]
_cell_length_c [4.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [In4Se3]
_chemical_formula_sum '[In16 Se12]'
_cell_volume [819.1959]
_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
[
In In0 4 0.0246 0.6850 0.5000 1
In In1 4 0.1046 0.9231 0.5000 1
In In2 4 0.1454 0.5320 0.5000 1
In In3 4 0.1618 0.2102 0.5000 1
Se Se4 4 0.1370 0.7693 0.0000 1
Se Se5 4 0.1508 0.0964 0.0000 1
Se Se6 4 0.1563 0.4245 0.0000 1
] | 0.15 | 0.019 | 0.0875 | 0.0254 |
MP | Mn4Be3Si3TeO12 | data_[Mn8Be6Si6Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.5258]
_cell_length_b [8.5258]
_cell_length_c [8.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Mn4Be3Si3TeO12]
_chemical_formula_sum '[Mn8 Be6 Si6 Te2 O24]'
_cell_volume [619.7433]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1880 0.1880 0.1880 1
Be Be1 6 0.0000 0.2500 0.5000 1
Si Si2 6 0.0000 0.5000 0.2500 1
Te Te3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0727 0.3554 0.6446 1
] | 3.177 | 0.0 | 0.5619 | 0.0 |
MP | C2SeN2 | data_[C16Se8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9150]
_cell_length_b [13.7706]
_cell_length_c [8.3396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [C2SeN2]
_chemical_formula_sum '[C16 Se8 N16]'
_cell_volume [794.1324]
_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
[
C C0 8 0.0913 0.6118 0.1074 1
Se Se1 8 0.1653 0.1276 0.0129 1
C C2 8 0.2272 0.6371 0.8070 1
N N3 8 0.0527 0.0997 0.3216 1
N N4 8 0.1643 0.6399 0.6772 1
] | 3.372 | 0.451 | 0.5762 | 0.2762 |
MP | Cs(Bi2Te3)2 | data_[Cs8Bi32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [52.4306]
_cell_length_b [4.4622]
_cell_length_c [14.7079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs(Bi2Te3)2]
_chemical_formula_sum '[Cs8 Bi32 Te48]'
_cell_volume [3377.9694]
_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
[
Cs Cs0 4 0.0548 0.0000 0.5112 1
Cs Cs1 4 0.1873 0.5000 0.5163 1
Bi Bi2 4 0.0150 0.0000 0.7915 1
Bi Bi3 4 0.0403 0.0000 0.1362 1
Bi Bi4 4 0.0892 0.5000 0.9397 1
Bi Bi5 4 0.1147 0.5000 0.2753 1
Bi Bi6 4 0.1366 0.0000 0.7517 1
Bi Bi7 4 0.1636 0.0000 0.0906 1
Bi Bi8 4 0.2129 0.5000 0.9137 1
Bi Bi9 4 0.2352 0.5000 0.2570 1
Te Te10 4 0.0074 0.5000 0.6473 1
Te Te11 4 0.0332 0.5000 0.9630 1
Te Te12 4 0.0577 0.5000 0.2775 1
Te Te13 4 0.0808 0.0000 0.7892 1
Te Te14 4 0.1050 0.0000 0.1005 1
Te Te15 4 0.1233 0.5000 0.6126 1
Te Te16 4 0.1234 0.0000 0.4177 1
Te Te17 4 0.1541 0.5000 0.9282 1
Te Te18 4 0.1756 0.5000 0.2389 1
Te Te19 4 0.2031 0.0000 0.7623 1
Te Te20 4 0.2247 0.0000 0.0753 1
Te Te21 4 0.2392 0.0000 0.3985 1
] | 0.425 | 0.052 | 0.184 | 0.056 |
MP | BaSr3Zr2Ti2O12 | data_[Ba3Sr9Zr6Ti6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7768]
_cell_length_b [5.7768]
_cell_length_c [28.3822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaSr3Zr2Ti2O12]
_chemical_formula_sum '[Ba3 Sr9 Zr6 Ti6 O36]'
_cell_volume [820.2586]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.6222 1
Sr Sr1 3 0.0000 0.0000 0.1288 1
Sr Sr2 3 0.0000 0.0000 0.3756 1
Sr Sr3 3 0.0000 0.0000 0.8749 1
Zr Zr4 3 0.0000 0.0000 0.7527 1
Zr Zr5 3 0.0000 0.0000 0.9982 1
Ti Ti6 3 0.0000 0.0000 0.2475 1
Ti Ti7 3 0.0000 0.0000 0.5013 1
O O8 9 0.0034 0.5017 0.8741 1
O O9 9 0.0124 0.5062 0.1286 1
O O10 9 0.1680 0.3360 0.7096 1
O O11 9 0.1725 0.3451 0.9551 1
] | 2.212 | 0.039 | 0.4776 | 0.0447 |
MP | Ho2MgS4 | data_[Ho8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.1667]
_cell_length_b [8.1667]
_cell_length_c [8.4751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ho2MgS4]
_chemical_formula_sum '[Ho8 Mg4 S16]'
_cell_volume [565.2522]
_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 0.1325 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0669 0.1949 0.3123 1
] | 2.378 | 0.081 | 0.4941 | 0.079 |
MP | K2AgRhF6 | data_[K8Ag4Rh4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7553]
_cell_length_b [8.7553]
_cell_length_c [8.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AgRhF6]
_chemical_formula_sum '[K8 Ag4 Rh4 F24]'
_cell_volume [671.1377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2313 1
] | 1.418 | 0.0 | 0.3821 | 0.0 |
MP | U11(PbO12)3 | data_[U22Pb6O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.4746]
_cell_length_b [28.6805]
_cell_length_c [6.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [U11(PbO12)3]
_chemical_formula_sum '[U22 Pb6 O72]'
_cell_volume [1659.8105]
_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
[
U U0 4 0.0000 0.0719 0.7795 1
U U1 4 0.0000 0.1339 0.2483 1
U U2 4 0.0000 0.2131 0.7722 1
U U3 4 0.0000 0.2806 0.2275 1
U U4 4 0.0000 0.4271 0.2231 1
U U5 2 0.0000 0.0000 0.3212 1
Pb Pb6 4 0.0000 0.3537 0.6923 1
Pb Pb7 2 0.0000 0.5000 0.7631 1
O O8 8 0.2189 0.1347 0.2443 1
O O9 8 0.2276 0.2173 0.7777 1
O O10 8 0.2354 0.0721 0.7775 1
O O11 4 0.0000 0.0570 0.0831 1
O O12 4 0.0000 0.0739 0.4652 1
O O13 4 0.0000 0.1409 0.9071 1
O O14 4 0.0000 0.1717 0.5307 1
O O15 4 0.0000 0.2134 0.1407 1
O O16 4 0.0000 0.2694 0.5161 1
O O17 4 0.0000 0.2888 0.9375 1
O O18 4 0.0000 0.3500 0.2838 1
O O19 4 0.0000 0.4155 0.9494 1
O O20 4 0.0000 0.4363 0.4987 1
O O21 4 0.2185 0.0000 0.3222 1
O O22 2 0.0000 0.0000 0.6901 1
O O23 2 0.0000 0.5000 0.1518 1
] | 1.661 | 0.0 | 0.415 | 0.0 |
MP | Mo2C8Br8N2O3 | data_[Mo8C32Br32N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.2031]
_cell_length_b [11.3721]
_cell_length_c [26.2413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mo2C8Br8N2O3]
_chemical_formula_sum '[Mo8 C32 Br32 N8 O12]'
_cell_volume [3343.2282]
_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
[
Mo Mo0 4 0.0045 0.5432 0.0887 1
Mo Mo1 4 0.2379 0.5116 0.6569 1
C C2 4 0.1362 0.5218 0.3801 1
C C3 4 0.1435 0.1339 0.7175 1
C C4 4 0.1587 0.8136 0.7528 1
C C5 4 0.1870 0.0296 0.7369 1
C C6 4 0.1965 0.5459 0.4446 1
C C7 4 0.2037 0.5007 0.8926 1
C C8 4 0.2262 0.6109 0.3968 1
C C9 4 0.2500 0.8660 0.2437 1
Br Br10 4 0.0165 0.3848 0.0242 1
Br Br11 4 0.0555 0.3751 0.1571 1
Br Br12 4 0.0780 0.6955 0.0300 1
Br Br13 4 0.1044 0.3750 0.6121 1
Br Br14 4 0.1061 0.6672 0.1632 1
Br Br15 4 0.1537 0.6833 0.6117 1
Br Br16 4 0.1986 0.5161 0.7472 1
Br Br17 4 0.2016 0.0818 0.3908 1
N N18 4 0.1757 0.9155 0.7445 1
N N19 4 0.1933 0.4350 0.4148 1
O O20 4 0.1464 0.0662 0.9898 1
O O21 4 0.1889 0.0498 0.0348 1
O O22 4 0.2334 0.0323 0.5410 1
] | 0.488 | 1.421 | 0.2018 | 0.5518 |
MP | SnSeS | data_[Sn1Se1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.7945]
_cell_length_b [3.7945]
_cell_length_c [6.4319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SnSeS]
_chemical_formula_sum '[Sn1 Se1 S1]'
_cell_volume [80.2004]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.3333 0.6667 0.0079 1
Se Se1 1 0.0000 0.0000 0.7570 1
S S2 1 0.6667 0.3333 0.2351 1
] | 0.913 | 0.015 | 0.2986 | 0.021 |
MP | CeSe2 | data_[Ce8Se16]
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 [Cmc2_1]
_cell_length_a [4.0903]
_cell_length_b [7.0850]
_cell_length_c [39.3289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1139.7556]
_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
[
Ce Ce0 4 0.0000 0.0923 0.6666 1
Ce Ce1 4 0.0000 0.2417 0.9999 1
Se Se2 4 0.0000 0.0907 0.4569 1
Se Se3 4 0.0000 0.0926 0.5431 1
Se Se4 4 0.0000 0.4226 0.6235 1
Se Se5 4 0.0000 0.4289 0.7097 1
] | 0.342 | 0.283 | 0.1586 | 0.2004 |
MP | Li2CrO4 | data_[Li16Cr8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7450]
_cell_length_b [9.7951]
_cell_length_c [9.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2CrO4]
_chemical_formula_sum '[Li16 Cr8 O32]'
_cell_volume [740.0079]
_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 2 0.1223 0.1043 0.3611 1
Li Li1 2 0.1506 0.1280 0.0889 1
Li Li2 2 0.1996 0.3790 0.4351 1
Li Li3 2 0.4722 0.3828 0.9018 1
Li Li4 2 0.4990 0.1095 0.9156 1
Li Li5 2 0.5386 0.4057 0.6506 1
Li Li6 2 0.9030 0.4048 0.8501 1
Li Li7 2 0.9146 0.1583 0.5764 1
Cr Cr8 2 0.1912 0.3853 0.1186 1
Cr Cr9 2 0.3297 0.1261 0.6334 1
Cr Cr10 2 0.6253 0.3648 0.3710 1
Cr Cr11 2 0.8439 0.1206 0.8686 1
O O12 2 0.0546 0.4656 0.0068 1
O O13 2 0.0933 0.2818 0.2280 1
O O14 2 0.1768 0.2081 0.5352 1
O O15 2 0.2357 0.0064 0.7256 1
O O16 2 0.3034 0.4993 0.7076 1
O O17 2 0.3120 0.2823 0.0252 1
O O18 2 0.4441 0.2314 0.7388 1
O O19 2 0.4539 0.0487 0.5272 1
O O20 2 0.4564 0.4179 0.4645 1
O O21 2 0.5586 0.2536 0.2599 1
O O22 2 0.6882 0.4875 0.7940 1
O O23 2 0.7117 0.2124 0.9600 1
O O24 2 0.7309 0.0184 0.7689 1
O O25 2 0.7794 0.3015 0.4758 1
O O26 2 0.9513 0.2280 0.7708 1
O O27 2 0.9853 0.0254 0.9719 1
] | 2.488 | 0.098 | 0.5045 | 0.0914 |
MP | Li2Fe5F17 | data_[Li16Fe40F136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.5168]
_cell_length_b [24.9982]
_cell_length_c [14.9618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li2Fe5F17]
_chemical_formula_sum '[Li16 Fe40 F136]'
_cell_volume [2811.4246]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2504 0.0558 1
Li Li1 4 0.0000 0.0000 0.0000 1
Li Li2 4 0.0000 0.3059 0.2500 1
Fe Fe3 16 0.2487 0.1315 0.1243 1
Fe Fe4 16 0.2490 0.3747 0.1197 1
Fe Fe5 8 0.2476 0.4975 0.7500 1
F F6 16 0.1772 0.3050 0.0950 1
F F7 16 0.1859 0.2001 0.0894 1
F F8 16 0.1931 0.0504 0.6560 1
F F9 16 0.1985 0.1000 0.0018 1
F F10 16 0.1997 0.4455 0.6564 1
F F11 8 0.0000 0.1140 0.1520 1
F F12 8 0.0000 0.1452 0.6395 1
F F13 8 0.0000 0.3583 0.5912 1
F F14 8 0.0000 0.3992 0.1094 1
F F15 8 0.1946 0.3554 0.2500 1
F F16 8 0.2050 0.3494 0.7500 1
F F17 4 0.0000 0.0216 0.2500 1
F F18 4 0.0000 0.4784 0.2500 1
] | 2.909 | 0.085 | 0.5409 | 0.082 |
MP | H13S2N3O8 | data_[H52S8N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
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 [8.4156]
_cell_length_b [10.1987]
_cell_length_c [11.7157]
_cell_angle_alpha [90.0066]
_cell_angle_beta [110.1784]
_cell_angle_gamma [100.5270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13S2N3O8]
_chemical_formula_sum '[H52 S8 N12 O32]'
_cell_volume [925.7595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0220 0.6598 0.7155 1
H H1 2 0.0294 0.1790 0.0238 1
H H2 2 0.0334 0.1705 0.5302 1
H H3 2 0.0372 0.6668 0.2346 1
H H4 2 0.1191 0.3704 0.7016 1
H H5 2 0.1238 0.3708 0.2109 1
H H6 2 0.1310 0.9343 0.5757 1
H H7 2 0.1327 0.9386 0.0700 1
H H8 2 0.1374 0.7679 0.5626 1
H H9 2 0.1418 0.2659 0.8169 1
H H10 2 0.1462 0.8747 0.9390 1
H H11 2 0.1529 0.4318 0.8451 1
H H12 2 0.1545 0.8688 0.4495 1
H H13 2 0.1555 0.2700 0.3279 1
H H14 2 0.1570 0.7778 0.0602 1
H H15 2 0.1722 0.4367 0.3558 1
H H16 2 0.3919 0.3042 0.6103 1
H H17 2 0.3950 0.8117 0.8496 1
H H18 2 0.4072 0.1838 0.0385 1
H H19 2 0.4202 0.6902 0.4176 1
H H20 2 0.4336 0.1652 0.5618 1
H H21 2 0.4452 0.6724 0.9145 1
H H22 2 0.4480 0.7663 0.2959 1
H H23 2 0.4527 0.2585 0.1784 1
H H24 2 0.4938 0.4990 0.2280 1
H H25 2 0.4983 0.0077 0.2692 1
S S26 2 0.2682 0.5345 0.0799 1
S S27 2 0.2693 0.0349 0.3031 1
S S28 2 0.2759 0.0437 0.8014 1
S S29 2 0.2822 0.5459 0.5882 1
N N30 2 0.0931 0.3502 0.7816 1
N N31 2 0.0979 0.8497 0.5154 1
N N32 2 0.1019 0.8534 0.0116 1
N N33 2 0.1067 0.3540 0.2942 1
N N34 2 0.4903 0.2531 0.6155 1
N N35 2 0.4964 0.7609 0.8864 1
O O36 2 0.1879 0.3929 0.0783 1
O O37 2 0.1908 0.0822 0.6758 1
O O38 2 0.2000 0.0835 0.1808 1
O O39 2 0.2005 0.6232 0.6521 1
O O40 2 0.2075 0.8907 0.3057 1
O O41 2 0.2087 0.3992 0.5816 1
O O42 2 0.2118 0.8979 0.8102 1
O O43 2 0.2129 0.6231 0.1525 1
O O44 2 0.2399 0.1253 0.8919 1
O O45 2 0.2454 0.1152 0.3980 1
O O46 2 0.2464 0.5796 0.9572 1
O O47 2 0.2548 0.5905 0.4630 1
O O48 2 0.4680 0.0655 0.8288 1
O O49 2 0.4690 0.5462 0.1440 1
O O50 2 0.4726 0.0575 0.3377 1
O O51 2 0.4737 0.5673 0.6594 1
] | 5.303 | 0.002 | 0.6879 | 0.0042 |
MP | Rb2SrV4O12 | data_[Rb4Sr2V8O24]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [11.2901]
_cell_length_b [11.2901]
_cell_length_c [5.5931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Rb2SrV4O12]
_chemical_formula_sum '[Rb4 Sr2 V8 O24]'
_cell_volume [712.9327]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2500 0.2500 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
V V2 8 0.0000 0.2782 0.0000 1
O O3 16 0.0249 0.1941 0.2420 1
O O4 8 0.1293 0.3707 0.9419 1
] | 2.8 | 0.0 | 0.5319 | 0.0 |
MP | Ho2Au5F21 | data_[Ho4Au10F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0759]
_cell_length_b [9.1485]
_cell_length_c [12.0880]
_cell_angle_alpha [89.2197]
_cell_angle_beta [88.9982]
_cell_angle_gamma [88.9769]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho2Au5F21]
_chemical_formula_sum '[Ho4 Au10 F42]'
_cell_volume [892.7303]
_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
[
Ho Ho0 2 0.3290 0.6832 0.5037 1
Ho Ho1 2 0.3352 0.8173 0.9991 1
Au Au2 2 0.0186 0.2502 0.2456 1
Au Au3 2 0.1650 0.2234 0.9064 1
Au Au4 2 0.1737 0.2773 0.5945 1
Au Au5 2 0.4404 0.0150 0.2952 1
Au Au6 2 0.4405 0.4914 0.2090 1
F F7 2 0.0684 0.7212 0.4234 1
F F8 2 0.0758 0.8010 0.0990 1
F F9 2 0.1424 0.7406 0.8773 1
F F10 2 0.1447 0.4143 0.8362 1
F F11 2 0.1558 0.7737 0.6381 1
F F12 2 0.1676 0.0805 0.6550 1
F F13 2 0.1725 0.4855 0.5418 1
F F14 2 0.1774 0.0213 0.9702 1
F F15 2 0.1848 0.2433 0.3597 1
F F16 2 0.1975 0.2692 0.1373 1
F F17 2 0.2982 0.5995 0.1039 1
F F18 2 0.3003 0.9075 0.4024 1
F F19 2 0.3134 0.5938 0.3260 1
F F20 2 0.3355 0.8992 0.1810 1
F F21 2 0.4071 0.2544 0.9093 1
F F22 2 0.4109 0.6132 0.6889 1
F F23 2 0.4163 0.2648 0.6132 1
F F24 2 0.4168 0.8796 0.8116 1
F F25 2 0.4495 0.6131 0.9139 1
F F26 2 0.4741 0.8692 0.5825 1
F F27 1 0.5000 0.0000 0.0000 1
F F28 1 0.5000 0.5000 0.5000 1
] | 1.619 | 0.0 | 0.4095 | 0.0 |
MP | Ir2Pt(NCl)10 | data_[Ir4Pt2N20Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2044]
_cell_length_b [8.3552]
_cell_length_c [11.1865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ir2Pt(NCl)10]
_chemical_formula_sum '[Ir4 Pt2 N20 Cl20]'
_cell_volume [1098.9372]
_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
[
Ir Ir0 4 0.1714 0.0000 0.7647 1
Pt Pt1 2 0.0000 0.5000 0.5000 1
N N2 8 0.1525 0.1541 0.9294 1
N N3 8 0.2081 0.1717 0.6864 1
N N4 4 0.0177 0.0000 0.7113 1
Cl Cl5 4 0.0000 0.2208 0.5000 1
Cl Cl6 4 0.0781 0.5000 0.7155 1
Cl Cl7 4 0.1310 0.5000 0.1108 1
Cl Cl8 4 0.1466 0.0000 0.0031 1
Cl Cl9 4 0.1842 0.5000 0.4740 1
] | 0.139 | 1.469 | 0.0826 | 0.5616 |
MP | CsH5N2 | data_[Cs4H20N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0487]
_cell_length_b [5.7324]
_cell_length_c [10.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsH5N2]
_chemical_formula_sum '[Cs4 H20 N8]'
_cell_volume [415.4880]
_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 0.2047 0.7500 0.5838 1
H H1 8 0.0947 0.1004 0.8116 1
H H2 4 0.1123 0.7500 0.9789 1
H H3 4 0.2331 0.7500 0.2470 1
H H4 4 0.2342 0.2500 0.3643 1
N N5 4 0.1207 0.7500 0.8788 1
N N6 4 0.1215 0.2500 0.7563 1
] | 2.161 | 0.011 | 0.4724 | 0.0164 |
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