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 | HfNi2Au | data_[Hf2Ni4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2090]
_cell_length_b [9.9343]
_cell_length_c [14.0284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfNi2Au]
_chemical_formula_sum '[Hf2 Ni4 Au2]'
_cell_volume [1283.3922]
_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
[
Hf Hf0 2 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.2328 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.268 | 2.62 | 0.1336 | 0.7449 |
MP | Ce2Nb2S7O30 | data_[Ce4Nb4S14O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [12.9241]
_cell_length_b [12.9241]
_cell_length_c [7.2044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ce2Nb2S7O30]
_chemical_formula_sum '[Ce4 Nb4 S14 O60]'
_cell_volume [1203.3658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2018 0.2982 0.5898 1
Nb Nb1 4 0.1391 0.6391 0.0178 1
S S2 8 0.0661 0.8261 0.7066 1
S S3 4 0.1229 0.3771 0.1047 1
S S4 2 0.0000 0.5000 0.6577 1
O O5 8 0.0090 0.3583 0.1266 1
O O6 8 0.0405 0.2121 0.6708 1
O O7 8 0.0671 0.0760 0.2479 1
O O8 8 0.1065 0.7652 0.8803 1
O O9 8 0.1338 0.7918 0.5501 1
O O10 4 0.0660 0.5660 0.7772 1
O O11 4 0.0669 0.4331 0.5410 1
O O12 4 0.1580 0.3420 0.9237 1
O O13 4 0.1754 0.3246 0.2589 1
O O14 4 0.2012 0.7012 0.2147 1
] | 0.636 | 0.008 | 0.2395 | 0.0128 |
MP | Mg10Si3(O7F2)2 | data_[Mg20Si6O28F8]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.0998]
_cell_length_b [14.1003]
_cell_length_c [8.7415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg10Si3(O7F2)2]
_chemical_formula_sum '[Mg20 Si6 O28 F8]'
_cell_volume [628.5901]
_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 8 0.1525 0.3244 0.3203 1
Mg Mg1 4 0.0000 0.0000 0.1830 1
Mg Mg2 4 0.0000 0.5000 0.1535 1
Mg Mg3 4 0.1661 0.1712 0.0000 1
Si Si4 4 0.0088 0.8761 0.5000 1
Si Si5 2 0.0000 0.5000 0.5000 1
O O6 8 0.1452 0.5733 0.3545 1
O O7 8 0.1709 0.9098 0.3416 1
O O8 4 0.0081 0.7567 0.5000 1
O O9 4 0.1918 0.9193 0.0000 1
O O10 4 0.2136 0.5795 0.0000 1
F F11 8 0.0085 0.7568 0.1640 1
] | 4.737 | 0.042 | 0.6596 | 0.0474 |
MP | BaMg(CO2)2 | data_[Ba2Mg2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2479]
_cell_length_b [5.2650]
_cell_length_c [6.4149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMg(CO2)2]
_chemical_formula_sum '[Ba2 Mg2 C4 O8]'
_cell_volume [228.0738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5000 1
Mg Mg1 2 0.0000 0.5000 0.0000 1
C C2 4 0.2332 0.5000 0.8200 1
O O3 8 0.1855 0.2097 0.2196 1
] | 1.262 | 0.506 | 0.3589 | 0.2981 |
MP | SmH4I3O11 | data_[Sm2H8I6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2522]
_cell_length_b [7.5731]
_cell_length_c [10.7823]
_cell_angle_alpha [94.8194]
_cell_angle_beta [105.0257]
_cell_angle_gamma [109.1334]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmH4I3O11]
_chemical_formula_sum '[Sm2 H8 I6 O22]'
_cell_volume [530.9955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3909 0.5842 0.7131 1
H H1 2 0.2169 0.9110 0.7828 1
H H2 2 0.2484 0.8944 0.6412 1
H H3 2 0.3040 0.9180 0.1086 1
H H4 2 0.3710 0.7413 0.1048 1
I I5 2 0.1969 0.1476 0.4323 1
I I6 2 0.2161 0.6350 0.3327 1
I I7 2 0.2249 0.2661 0.9520 1
O O8 2 0.0608 0.4440 0.7524 1
O O9 2 0.0822 0.0336 0.8484 1
O O10 2 0.1356 0.9058 0.4706 1
O O11 2 0.2086 0.5356 0.4819 1
O O12 2 0.2554 0.7799 0.1087 1
O O13 2 0.2693 0.4422 0.2504 1
O O14 2 0.2710 0.8470 0.7245 1
O O15 2 0.3574 0.2772 0.5976 1
O O16 2 0.3934 0.1996 0.0833 1
O O17 2 0.4031 0.1507 0.3644 1
O O18 2 0.4189 0.3715 0.8706 1
] | 3.784 | 0.001 | 0.6042 | 0.0024 |
MP | SiPbN2 | data_[Si4Pb4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6765]
_cell_length_b [7.5623]
_cell_length_c [5.1648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SiPbN2]
_chemical_formula_sum '[Si4 Pb4 N8]'
_cell_volume [221.7115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0148 0.1268 0.0028 1
Pb Pb1 4 0.0780 0.6263 0.0177 1
N N2 4 0.0056 0.0780 0.3356 1
N N3 4 0.2303 0.7423 0.4140 1
] | 1.365 | 0.186 | 0.3744 | 0.1479 |
MP | Mn3Sn(PO4)4 | data_[Mn3Sn1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9984]
_cell_length_b [6.0792]
_cell_length_c [10.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mn3Sn(PO4)4]
_chemical_formula_sum '[Mn3 Sn1 P4 O16]'
_cell_volume [305.0401]
_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
[
Mn Mn0 1 0.0757 0.5000 0.2886 1
Mn Mn1 1 0.4509 0.5000 0.7795 1
Mn Mn2 1 0.5847 0.0000 0.2151 1
Sn Sn3 1 0.9537 0.0000 0.7184 1
P P4 1 0.0966 0.0000 0.3962 1
P P5 1 0.3927 0.0000 0.9047 1
P P6 1 0.5877 0.5000 0.1069 1
P P7 1 0.9178 0.5000 0.5896 1
O O8 2 0.2338 0.2002 0.3290 1
O O9 2 0.2389 0.1955 0.8334 1
O O10 2 0.7294 0.3001 0.1780 1
O O11 2 0.7733 0.2991 0.6619 1
O O12 1 0.1659 0.0000 0.5481 1
O O13 1 0.2165 0.5000 0.6112 1
O O14 1 0.2814 0.5000 0.1300 1
O O15 1 0.3587 0.0000 0.0553 1
O O16 1 0.6410 0.5000 0.9586 1
O O17 1 0.6940 0.0000 0.8732 1
O O18 1 0.7893 0.0000 0.3792 1
O O19 1 0.8426 0.5000 0.4406 1
] | 0.134 | 0.019 | 0.0804 | 0.0254 |
MP | NaBiS2 | data_[Na3Bi3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0685]
_cell_length_b [4.0685]
_cell_length_c [20.3986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaBiS2]
_chemical_formula_sum '[Na3 Bi3 S6]'
_cell_volume [292.4089]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2540 1
] | 1.447 | 0.0 | 0.3863 | 0.0 |
MP | EuBr2 | data_[Eu2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.1428]
_cell_length_b [7.1428]
_cell_length_c [4.6272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [EuBr2]
_chemical_formula_sum '[Eu2 Br4]'
_cell_volume [236.0763]
_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
[
Eu Eu0 2 0.0000 0.0000 0.0000 1
Br Br1 4 0.1974 0.8026 0.5000 1
] | 1.167 | 0.035 | 0.3437 | 0.0411 |
MP | InSnBr3 | data_[In6Sn6Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.1783]
_cell_length_b [8.1783]
_cell_length_c [20.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [InSnBr3]
_chemical_formula_sum '[In6 Sn6 Br18]'
_cell_volume [1177.6127]
_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
[
In In0 6 0.0000 0.0000 0.2058 1
Sn Sn1 6 0.0000 0.0000 0.0027 1
Br Br2 18 0.0294 0.4166 0.7543 1
] | 1.755 | 0.02 | 0.4267 | 0.0264 |
MP | As2Os | data_[As4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.4779]
_cell_length_b [6.2598]
_cell_length_c [3.0531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [As2Os]
_chemical_formula_sum '[As4 Os2]'
_cell_volume [104.6904]
_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 4 0.1710 0.3651 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
] | 0.665 | 0.0 | 0.2463 | 0.0 |
MP | NaYPO4F | data_[Na4Y4P4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0307]
_cell_length_b [7.0098]
_cell_length_c [6.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaYPO4F]
_chemical_formula_sum '[Na4 Y4 P4 O16 F4]'
_cell_volume [398.3443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2931 0.5000 1
Y Y1 4 0.2177 0.5000 0.1172 1
P P2 4 0.1544 0.0000 0.2765 1
O O3 8 0.1954 0.1752 0.1552 1
O O4 4 0.0172 0.0000 0.7280 1
O O5 4 0.2429 0.5000 0.4919 1
F F6 4 0.0180 0.5000 0.8102 1
] | 5.494 | 0.003 | 0.6968 | 0.0058 |
MP | Rb2BiPWO8 | data_[Rb16Bi8P8W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.1835]
_cell_length_b [12.6824]
_cell_length_c [20.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Rb2BiPWO8]
_chemical_formula_sum '[Rb16 Bi8 P8 W8 O64]'
_cell_volume [1899.3454]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0338 0.0818 0.6576 1
Bi Bi1 8 0.2500 0.1659 0.0000 1
P P2 8 0.2500 0.0733 0.5000 1
W W3 8 0.0000 0.2500 0.3372 1
O O4 16 0.0648 0.1390 0.2877 1
O O5 16 0.0818 0.1498 0.5098 1
O O6 16 0.2025 0.2145 0.8863 1
O O7 16 0.2254 0.0009 0.0587 1
] | 4.011 | 0.0 | 0.6184 | 0.0 |
MP | Ti(FeO2)2 | data_[Ti16Fe32O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7935]
_cell_length_b [6.0313]
_cell_length_c [20.1555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti(FeO2)2]
_chemical_formula_sum '[Ti16 Fe32 O64]'
_cell_volume [1298.6396]
_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
[
Ti Ti0 2 0.0059 0.0000 0.4961 1
Ti Ti1 2 0.1257 0.0000 0.3695 1
Ti Ti2 2 0.1303 0.5000 0.8717 1
Ti Ti3 2 0.1644 0.0000 0.9690 1
Ti Ti4 2 0.2522 0.0000 0.2446 1
Ti Ti5 2 0.2560 0.5000 0.7467 1
Ti Ti6 2 0.3789 0.5000 0.6206 1
Ti Ti7 2 0.3933 0.0000 0.1250 1
Fe Fe8 4 0.1238 0.2499 0.1233 1
Fe Fe9 4 0.1247 0.2498 0.6256 1
Fe Fe10 4 0.3720 0.2504 0.3746 1
Fe Fe11 4 0.3770 0.2548 0.8771 1
Fe Fe12 2 0.0034 0.5000 0.0013 1
Fe Fe13 2 0.0843 0.5000 0.2833 1
Fe Fe14 2 0.0878 0.0000 0.7796 1
Fe Fe15 2 0.1640 0.5000 0.4712 1
Fe Fe16 2 0.3350 0.5000 0.0323 1
Fe Fe17 2 0.3368 0.0000 0.5274 1
Fe Fe18 2 0.4119 0.5000 0.2186 1
Fe Fe19 2 0.4155 0.0000 0.7226 1
O O20 4 0.0593 0.2244 0.4377 1
O O21 4 0.0721 0.2492 0.9350 1
O O22 4 0.1855 0.2230 0.3126 1
O O23 4 0.1894 0.2784 0.8130 1
O O24 4 0.3089 0.2211 0.1877 1
O O25 4 0.3120 0.2758 0.6887 1
O O26 4 0.4331 0.2339 0.0700 1
O O27 4 0.4369 0.2765 0.5630 1
O O28 2 0.0401 0.0000 0.6792 1
O O29 2 0.0434 0.5000 0.1828 1
O O30 2 0.0860 0.0000 0.1898 1
O O31 2 0.0870 0.5000 0.6934 1
O O32 2 0.1616 0.0000 0.5577 1
O O33 2 0.1680 0.5000 0.0644 1
O O34 2 0.1965 0.0000 0.0606 1
O O35 2 0.2090 0.5000 0.5727 1
O O36 2 0.2866 0.0000 0.4283 1
O O37 2 0.2912 0.5000 0.9303 1
O O38 2 0.3203 0.0000 0.9400 1
O O39 2 0.3361 0.5000 0.4416 1
O O40 2 0.4086 0.0000 0.3085 1
O O41 2 0.4135 0.5000 0.8086 1
O O42 2 0.4577 0.5000 0.3204 1
O O43 2 0.4598 0.0000 0.8257 1
] | 1.407 | 0.022 | 0.3806 | 0.0285 |
MP | TaCr3(AgS4)2 | data_[Ta2Cr6Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0057]
_cell_length_b [6.9366]
_cell_length_c [13.2813]
_cell_angle_alpha [90.6066]
_cell_angle_beta [90.4337]
_cell_angle_gamma [90.1975]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaCr3(AgS4)2]
_chemical_formula_sum '[Ta2 Cr6 Ag4 S16]'
_cell_volume [553.2305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.4960 0.2610 0.7501 1
Ta Ta1 1 0.9834 0.0072 0.2532 1
Cr Cr2 1 0.0066 0.4980 0.2504 1
Cr Cr3 1 0.4986 0.7459 0.7492 1
Cr Cr4 1 0.5054 0.2489 0.2494 1
Cr Cr5 1 0.5056 0.7498 0.2493 1
Cr Cr6 1 0.9991 0.4994 0.7490 1
Cr Cr7 1 0.9999 0.0020 0.7505 1
Ag Ag8 1 0.0348 0.9894 0.5009 1
Ag Ag9 1 0.3478 0.9831 0.9961 1
Ag Ag10 1 0.6365 0.5153 0.5019 1
Ag Ag11 1 0.9636 0.5085 0.0041 1
S S12 1 0.1628 0.2511 0.8572 1
S S13 1 0.1674 0.7554 0.8493 1
S S14 1 0.1710 0.7473 0.1475 1
S S15 1 0.1743 0.2468 0.1457 1
S S16 1 0.3246 0.5015 0.6433 1
S S17 1 0.3318 0.9930 0.6477 1
S S18 1 0.3375 0.0006 0.3510 1
S S19 1 0.3470 0.5003 0.3465 1
S S20 1 0.6623 0.9989 0.1420 1
S S21 1 0.6654 0.9962 0.8499 1
S S22 1 0.6718 0.5058 0.8553 1
S S23 1 0.6729 0.4980 0.1529 1
S S24 1 0.8313 0.7443 0.6499 1
S S25 1 0.8319 0.2591 0.3585 1
S S26 1 0.8349 0.2514 0.6436 1
S S27 1 0.8360 0.7418 0.3555 1
] | 0.501 | 0.037 | 0.2053 | 0.0429 |
MP | Li2Mn(SiO3)2 | data_[Li8Mn4Si8O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8947]
_cell_length_b [9.9044]
_cell_length_c [9.4095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Mn(SiO3)2]
_chemical_formula_sum '[Li8 Mn4 Si8 O24]'
_cell_volume [549.2816]
_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 0.0625 0.3520 0.3827 1
Mn Mn1 4 0.0000 0.2544 0.7500 1
Si Si2 8 0.1659 0.0304 0.3667 1
O O3 8 0.1298 0.3683 0.5858 1
O O4 8 0.2437 0.3889 0.2025 1
O O5 4 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.1135 0.2500 1
] | 3.397 | 0.044 | 0.578 | 0.0492 |
MP | Li4TiMn5O12 | data_[Li8Ti2Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2838]
_cell_length_b [8.8382]
_cell_length_c [10.2556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4TiMn5O12]
_chemical_formula_sum '[Li8 Ti2 Mn10 O24]'
_cell_volume [478.6175]
_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 8 0.1093 0.2486 0.7505 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.1641 0.5000 1
Mn Mn3 4 0.0000 0.3351 0.0000 1
Mn Mn4 2 0.0000 0.5000 0.5000 1
O O5 8 0.1360 0.1708 0.1103 1
O O6 8 0.1530 0.3184 0.3922 1
O O7 4 0.1691 0.0000 0.4091 1
O O8 4 0.1762 0.5000 0.0933 1
] | 0.063 | 0.094 | 0.0451 | 0.0886 |
MP | LiFe2OF5 | data_[Li3Fe6O3F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5631]
_cell_length_b [8.6816]
_cell_length_c [8.7007]
_cell_angle_alpha [60.1723]
_cell_angle_beta [89.7518]
_cell_angle_gamma [89.5470]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2OF5]
_chemical_formula_sum '[Li3 Fe6 O3 F15]'
_cell_volume [299.0116]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4854 0.6696 0.6651 1
Li Li1 1 0.5072 0.3357 0.3319 1
Li Li2 1 0.9922 0.9993 0.9989 1
Fe Fe3 1 0.0186 0.9862 0.3553 1
Fe Fe4 1 0.0186 0.6368 0.0066 1
Fe Fe5 1 0.4822 0.6899 0.3227 1
Fe Fe6 1 0.4831 0.3242 0.0051 1
Fe Fe7 1 0.5206 0.0125 0.6784 1
Fe Fe8 1 0.9795 0.3408 0.6453 1
O O9 1 0.2618 0.4390 0.1016 1
O O10 1 0.2626 0.7877 0.4345 1
O O11 1 0.7364 0.2219 0.5668 1
F F12 1 0.2340 0.1163 0.7783 1
F F13 1 0.2352 0.1065 0.1167 1
F F14 1 0.2353 0.7734 0.1064 1
F F15 1 0.2563 0.4571 0.4386 1
F F16 1 0.2574 0.1040 0.4589 1
F F17 1 0.2635 0.4319 0.7742 1
F F18 1 0.2660 0.7847 0.7846 1
F F19 1 0.7371 0.5700 0.2135 1
F F20 1 0.7401 0.2060 0.2228 1
F F21 1 0.7433 0.8935 0.5623 1
F F22 1 0.7435 0.5641 0.5419 1
F F23 1 0.7447 0.5470 0.8891 1
F F24 1 0.7640 0.2335 0.8834 1
F F25 1 0.7644 0.8932 0.2234 1
F F26 1 0.7671 0.8755 0.8937 1
] | 2.195 | 0.077 | 0.4759 | 0.076 |
MP | K3AsCl6 | data_[K12As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9492]
_cell_length_b [10.9492]
_cell_length_c [10.9492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3AsCl6]
_chemical_formula_sum '[K12 As4 Cl24]'
_cell_volume [1312.6475]
_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
K K1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2287 1
] | 3.474 | 0.062 | 0.5834 | 0.0643 |
MP | Na3CaPCO7 | data_[Na6Ca2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
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]
_cell_length_a [5.3329]
_cell_length_b [6.8865]
_cell_length_c [9.1961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3CaPCO7]
_chemical_formula_sum '[Na6 Ca2 P2 C2 O14]'
_cell_volume [337.7221]
_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 0.0124 0.4825 0.0158 1
Na Na1 2 0.4678 0.4736 0.4807 1
Na Na2 2 0.4960 0.1987 0.1705 1
Ca Ca3 2 0.0250 0.7622 0.3091 1
P P4 2 0.0031 0.2354 0.3367 1
C C5 2 0.4856 0.2462 0.8527 1
O O6 2 0.0612 0.4338 0.2635 1
O O7 2 0.0833 0.5850 0.7799 1
O O8 2 0.2062 0.7543 0.5474 1
O O9 2 0.2459 0.1627 0.4119 1
O O10 2 0.2875 0.2260 0.9331 1
O O11 2 0.2939 0.7678 0.0865 1
O O12 2 0.4657 0.2464 0.7116 1
] | 4.406 | 0.03 | 0.6416 | 0.0364 |
MP | B5H4 | data_[B160H128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.5041]
_cell_length_b [13.5041]
_cell_length_c [31.3088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [B5H4]
_chemical_formula_sum '[B160 H128]'
_cell_volume [5709.4642]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 32 0.0183 0.2079 0.1007 1
B B1 32 0.0387 0.1553 0.0559 1
B B2 32 0.0827 0.3562 0.1687 1
B B3 32 0.0970 0.2114 0.6258 1
B B4 32 0.1272 0.2256 0.0821 1
H H5 32 0.0538 0.1189 0.0223 1
H H6 32 0.0557 0.0958 0.9137 1
H H7 32 0.1369 0.3116 0.1931 1
H H8 32 0.2080 0.2258 0.0671 1
] | 2.874 | 0.325 | 0.5381 | 0.2208 |
MP | Mg14Ge5O24 | data_[Mg28Ge10O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.3544]
_cell_length_b [14.6881]
_cell_length_c [6.0178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Mg14Ge5O24]
_chemical_formula_sum '[Mg28 Ge10 O48]'
_cell_volume [915.2356]
_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 8 0.0810 0.8315 0.2462 1
Mg Mg1 8 0.2487 0.4953 0.2421 1
Mg Mg2 4 0.1466 0.3256 0.5000 1
Mg Mg3 4 0.1785 0.1758 0.0000 1
Mg Mg4 2 0.0000 0.0000 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Ge Ge6 4 0.0013 0.3744 0.0000 1
Ge Ge7 4 0.1745 0.6861 0.5000 1
Ge Ge8 2 0.0000 0.0000 0.0000 1
O O9 8 0.0778 0.0758 0.2245 1
O O10 8 0.0813 0.4141 0.2483 1
O O11 8 0.2487 0.7432 0.2725 1
O O12 4 0.0036 0.2517 0.0000 1
O O13 4 0.0221 0.7441 0.5000 1
O O14 4 0.1519 0.9213 0.0000 1
O O15 4 0.1628 0.5838 0.0000 1
O O16 4 0.1685 0.9141 0.5000 1
O O17 4 0.1703 0.5674 0.5000 1
] | 3.721 | 0.009 | 0.6001 | 0.014 |
MP | SnF2 | data_[Sn16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3930]
_cell_length_b [5.1352]
_cell_length_c [14.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnF2]
_chemical_formula_sum '[Sn16 F32]'
_cell_volume [928.0684]
_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
[
Sn Sn0 8 0.1202 0.5046 0.1859 1
Sn Sn1 8 0.1275 0.0230 0.4432 1
F F2 8 0.0359 0.1574 0.0857 1
F F3 8 0.1141 0.2860 0.3214 1
F F4 8 0.1734 0.3522 0.5383 1
F F5 8 0.2497 0.2341 0.8038 1
] | 3.27 | 0.0 | 0.5688 | 0.0 |
MP | CaAl2(Si2O7)3 | data_[Ca2Al4Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3990]
_cell_length_b [17.1282]
_cell_length_c [7.6462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaAl2(Si2O7)3]
_chemical_formula_sum '[Ca2 Al4 Si12 O42]'
_cell_volume [923.0337]
_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 0.1798 0.7650 0.6972 1
Al Al1 2 0.2581 0.9004 0.0693 1
Al Al2 2 0.4052 0.1361 0.2502 1
Si Si3 2 0.1247 0.0611 0.8722 1
Si Si4 2 0.1685 0.3931 0.9043 1
Si Si5 2 0.2871 0.5039 0.2458 1
Si Si6 2 0.3601 0.4762 0.6546 1
Si Si7 2 0.3761 0.1288 0.6658 1
Si Si8 2 0.4696 0.2605 0.9702 1
O O9 2 0.0506 0.8783 0.1186 1
O O10 2 0.0895 0.9038 0.6324 1
O O11 2 0.1063 0.5630 0.1757 1
O O12 2 0.1210 0.6252 0.6669 1
O O13 2 0.1499 0.2731 0.3217 1
O O14 2 0.1758 0.1051 0.7015 1
O O15 2 0.1923 0.4454 0.7345 1
O O16 2 0.2027 0.9702 0.8886 1
O O17 2 0.2184 0.1037 0.0666 1
O O18 2 0.2329 0.7465 0.3674 1
O O19 2 0.2719 0.3084 0.9032 1
O O20 2 0.2830 0.4594 0.4330 1
O O21 2 0.2849 0.4370 0.0960 1
O O22 2 0.3375 0.8145 0.9829 1
O O23 2 0.3437 0.1548 0.4531 1
O O24 2 0.3615 0.7940 0.4351 1
O O25 2 0.3983 0.5706 0.6899 1
O O26 2 0.4419 0.9317 0.2564 1
O O27 2 0.4727 0.1995 0.8074 1
O O28 2 0.4811 0.5542 0.2841 1
O O29 2 0.4958 0.7187 0.8286 1
] | 0.384 | 0.569 | 0.1718 | 0.3217 |
MP | KMo3Br7 | data_[K8Mo24Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnnn]
_cell_length_a [14.1285]
_cell_length_b [14.3529]
_cell_length_c [14.3933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [48]
_chemical_formula_structural [KMo3Br7]
_chemical_formula_sum '[K8 Mo24 Br56]'
_cell_volume [2918.7516]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.2500 1
K K1 2 0.0000 0.5000 0.0000 1
K K2 2 0.0000 0.5000 0.5000 1
Mo Mo3 8 0.1274 0.2092 0.7200 1
Mo Mo4 8 0.2086 0.2815 0.8700 1
Mo Mo5 8 0.2194 0.3705 0.7088 1
Br Br6 8 0.0436 0.1556 0.3230 1
Br Br7 8 0.0574 0.3603 0.7975 1
Br Br8 8 0.1186 0.1213 0.8801 1
Br Br9 8 0.1396 0.2967 0.5599 1
Br Br10 8 0.1527 0.3271 0.0400 1
Br Br11 8 0.1731 0.4590 0.3468 1
Br Br12 8 0.1995 0.0600 0.6426 1
] | 2.311 | 0.0 | 0.4876 | 0.0 |
MP | AlPO4 | data_[Al6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1998]
_cell_length_b [7.6013]
_cell_length_c [8.6977]
_cell_angle_alpha [98.3688]
_cell_angle_beta [104.4843]
_cell_angle_gamma [102.2524]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al6 P6 O24]'
_cell_volume [379.1878]
_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
[
Al Al0 2 0.0157 0.7010 0.9779 1
Al Al1 2 0.2381 0.3116 0.5808 1
Al Al2 2 0.4683 0.8948 0.2101 1
P P3 2 0.0091 0.0072 0.2599 1
P P4 2 0.1995 0.5963 0.3431 1
P P5 2 0.4780 0.6993 0.8696 1
O O6 2 0.0536 0.8597 0.8452 1
O O7 2 0.0627 0.5300 0.1552 1
O O8 2 0.0657 0.6994 0.4307 1
O O9 2 0.1364 0.8803 0.1733 1
O O10 2 0.1713 0.0949 0.4268 1
O O11 2 0.2243 0.1212 0.7327 1
O O12 2 0.2613 0.4390 0.4167 1
O O13 2 0.2810 0.3045 0.0389 1
O O14 2 0.3443 0.5215 0.7494 1
O O15 2 0.3551 0.7314 0.0109 1
O O16 2 0.4386 0.7339 0.3504 1
O O17 2 0.4790 0.8667 0.7885 1
] | 5.478 | 0.09 | 0.6961 | 0.0857 |
MP | Ba2Ti11O24 | data_[Ba2Ti11O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3291]
_cell_length_b [7.4065]
_cell_length_c [8.9765]
_cell_angle_alpha [78.0999]
_cell_angle_beta [77.9102]
_cell_angle_gamma [87.5503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Ti11O24]
_chemical_formula_sum '[Ba2 Ti11 O24]'
_cell_volume [466.2253]
_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 1 0.9818 0.9945 0.7858 1
Ba Ba1 1 0.9970 0.0001 0.2245 1
Ti Ti2 1 0.1911 0.5287 0.5462 1
Ti Ti3 1 0.1931 0.5206 0.2122 1
Ti Ti4 1 0.1980 0.5125 0.8826 1
Ti Ti5 1 0.4785 0.1649 0.7320 1
Ti Ti6 1 0.4798 0.1806 0.3900 1
Ti Ti7 1 0.4941 0.1616 0.0515 1
Ti Ti8 1 0.5228 0.8123 0.2659 1
Ti Ti9 1 0.5268 0.8162 0.6218 1
Ti Ti10 1 0.8094 0.4911 0.1100 1
Ti Ti11 1 0.8115 0.4905 0.7891 1
Ti Ti12 1 0.8228 0.4632 0.4542 1
O O13 1 0.0427 0.6398 0.7167 1
O O14 1 0.0435 0.6406 0.3875 1
O O15 1 0.0488 0.6426 0.0503 1
O O16 1 0.2877 0.3720 0.3909 1
O O17 1 0.2897 0.3740 0.7174 1
O O18 1 0.2989 0.3805 0.0564 1
O O19 1 0.3439 0.0710 0.9343 1
O O20 1 0.3508 0.0472 0.6035 1
O O21 1 0.3553 0.0496 0.2621 1
O O22 1 0.3592 0.7041 0.8003 1
O O23 1 0.3597 0.7104 0.1748 1
O O24 1 0.3768 0.7080 0.4836 1
O O25 1 0.6161 0.2983 0.5097 1
O O26 1 0.6219 0.2990 0.1856 1
O O27 1 0.6316 0.2851 0.8446 1
O O28 1 0.6376 0.9563 0.4009 1
O O29 1 0.6542 0.9690 0.7086 1
O O30 1 0.6676 0.9710 0.0827 1
O O31 1 0.7063 0.6201 0.6119 1
O O32 1 0.7132 0.6287 0.2772 1
O O33 1 0.7162 0.6211 0.9425 1
O O34 1 0.9506 0.3527 0.6146 1
O O35 1 0.9513 0.3510 0.9507 1
O O36 1 0.9518 0.3547 0.2834 1
] | 2.574 | 0.034 | 0.5123 | 0.0402 |
MP | SBr | data_[S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [14.2581]
_cell_length_b [7.7158]
_cell_length_c [5.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [SBr]
_chemical_formula_sum '[S8 Br8]'
_cell_volume [611.0897]
_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
[
S S0 8 0.0438 0.0952 0.7107 1
Br Br1 8 0.1601 0.0549 0.9898 1
] | 2.249 | 0.0 | 0.4814 | 0.0 |
MP | Sm2Te3 | data_[Sm32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.4534]
_cell_length_b [9.4534]
_cell_length_c [28.4107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2Te3]
_chemical_formula_sum '[Sm32 Te48]'
_cell_volume [2538.9525]
_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
[
Sm Sm0 16 0.1297 0.7437 0.9591 1
Sm Sm1 8 0.0000 0.0000 0.1680 1
Sm Sm2 8 0.1189 0.7500 0.6250 1
Te Te3 16 0.0732 0.6742 0.1830 1
Te Te4 16 0.0735 0.6781 0.8523 1
Te Te5 16 0.0808 0.6745 0.5162 1
] | 0.963 | 0.037 | 0.3081 | 0.0429 |
MP | C2SNOF | data_[C16S8N8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [15.2019]
_cell_length_b [4.2565]
_cell_length_c [15.0846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [C2SNOF]
_chemical_formula_sum '[C16 S8 N8 O8 F8]'
_cell_volume [976.0887]
_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 4 0.1130 0.1821 0.7456 1
C C1 4 0.1692 0.6995 0.5151 1
C C2 4 0.1750 0.7328 0.0026 1
C C3 4 0.2318 0.2316 0.2577 1
S S4 4 0.0192 0.0584 0.7633 1
S S5 4 0.0744 0.5846 0.4980 1
N N6 4 0.1854 0.2941 0.7267 1
N N7 4 0.2426 0.8040 0.5331 1
O O8 4 0.1529 0.5559 0.9445 1
O O9 4 0.2090 0.0573 0.3161 1
F F10 4 0.1143 0.8986 0.0503 1
F F11 4 0.1717 0.4019 0.2104 1
] | 3.805 | 0.161 | 0.6055 | 0.133 |
MP | Li5Mn8(BO3)8 | data_[Li5Mn8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2763]
_cell_length_b [9.1300]
_cell_length_c [11.4308]
_cell_angle_alpha [67.3141]
_cell_angle_beta [77.4461]
_cell_angle_gamma [88.7100]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn8(BO3)8]
_chemical_formula_sum '[Li5 Mn8 B8 O24]'
_cell_volume [494.7465]
_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 0.2884 0.2524 0.3268 1
Li Li1 1 0.5388 0.5452 0.0703 1
Li Li2 1 0.7597 0.7387 0.3492 1
Li Li3 1 0.7742 0.7683 0.6112 1
Li Li4 1 0.9769 0.0083 0.8425 1
Mn Mn5 1 0.0231 0.6527 0.8692 1
Mn Mn6 1 0.0293 0.3369 0.1153 1
Mn Mn7 1 0.2546 0.9626 0.6143 1
Mn Mn8 1 0.2558 0.5622 0.3723 1
Mn Mn9 1 0.4685 0.1673 0.8665 1
Mn Mn10 1 0.5208 0.8631 0.1215 1
Mn Mn11 1 0.7402 0.0618 0.3720 1
Mn Mn12 1 0.7779 0.4230 0.6192 1
B B13 1 0.0307 0.6742 0.1262 1
B B14 1 0.2245 0.8924 0.3806 1
B B15 1 0.2644 0.6117 0.6259 1
B B16 1 0.4863 0.8212 0.8748 1
B B17 1 0.5451 0.1968 0.1149 1
B B18 1 0.7386 0.1044 0.6371 1
B B19 1 0.7510 0.3849 0.3730 1
B B20 1 0.9682 0.3162 0.8628 1
O O21 1 0.0439 0.4221 0.9105 1
O O22 1 0.0917 0.1814 0.8746 1
O O23 1 0.1103 0.7131 0.6788 1
O O24 1 0.1324 0.5244 0.5785 1
O O25 1 0.2380 0.8445 0.8434 1
O O26 1 0.2760 0.6549 0.1546 1
O O27 1 0.3268 0.0132 0.4084 1
O O28 1 0.3949 0.8009 0.3308 1
O O29 1 0.4119 0.3221 0.1283 1
O O30 1 0.4607 0.1082 0.0519 1
O O31 1 0.4981 0.3855 0.3666 1
O O32 1 0.5246 0.6102 0.6147 1
O O33 1 0.5651 0.2133 0.6711 1
O O34 1 0.5876 0.9376 0.9072 1
O O35 1 0.6208 0.6923 0.8762 1
O O36 1 0.6504 0.0055 0.5855 1
O O37 1 0.7474 0.3481 0.8085 1
O O38 1 0.7601 0.1490 0.1667 1
O O39 1 0.8497 0.4812 0.4280 1
O O40 1 0.8579 0.7652 0.1665 1
O O41 1 0.9249 0.2923 0.3262 1
O O42 1 0.9538 0.5837 0.0593 1
O O43 1 0.9591 0.8636 0.4063 1
O O44 1 0.9823 0.1045 0.6556 1
] | 0.474 | 0.062 | 0.1979 | 0.0643 |
MP | Co(PO3)3 | data_[Co2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6203]
_cell_length_b [6.8643]
_cell_length_c [7.3298]
_cell_angle_alpha [101.5603]
_cell_angle_beta [93.5199]
_cell_angle_gamma [93.9126]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co(PO3)3]
_chemical_formula_sum '[Co2 P6 O18]'
_cell_volume [324.6169]
_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
[
Co Co0 2 0.1573 0.0894 0.8588 1
P P1 2 0.1495 0.1956 0.4437 1
P P2 2 0.3355 0.8768 0.2043 1
P P3 2 0.3492 0.4330 0.1964 1
O O4 2 0.0462 0.8533 0.6833 1
O O5 2 0.1261 0.2431 0.6492 1
O O6 2 0.1665 0.9109 0.0652 1
O O7 2 0.1900 0.3243 0.0421 1
O O8 2 0.2797 0.3769 0.3913 1
O O9 2 0.2914 0.0115 0.4031 1
O O10 2 0.2954 0.6622 0.2484 1
O O11 2 0.4346 0.5934 0.8270 1
O O12 2 0.4497 0.0716 0.8297 1
] | 0.579 | 0.063 | 0.2256 | 0.0651 |
MP | Ba2FeO4 | data_[Ba8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2349]
_cell_length_b [7.7504]
_cell_length_c [11.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2FeO4]
_chemical_formula_sum '[Ba8 Fe4 O16]'
_cell_volume [498.3209]
_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 0.0228 0.0059 0.3026 1
Ba Ba1 4 0.3188 0.6547 0.5751 1
Fe Fe2 4 0.3406 0.2212 0.5832 1
O O3 4 0.1309 0.1830 0.1323 1
O O4 4 0.2450 0.1686 0.9275 1
O O5 4 0.3005 0.5070 0.0957 1
O O6 4 0.3340 0.7444 0.3370 1
] | 1.995 | 0.0 | 0.4546 | 0.0 |
MP | K5Pt4(N3O8)3 | data_[K10Pt8N18O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
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 [10.1249]
_cell_length_b [10.3779]
_cell_length_c [15.5276]
_cell_angle_alpha [71.0401]
_cell_angle_beta [75.1915]
_cell_angle_gamma [72.0332]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K5Pt4(N3O8)3]
_chemical_formula_sum '[K10 Pt8 N18 O48]'
_cell_volume [1445.7441]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0943 0.1628 0.0332 1
K K1 2 0.0965 0.6328 0.5570 1
K K2 2 0.2772 0.6352 0.2840 1
K K3 2 0.3608 0.9587 0.6215 1
K K4 2 0.3613 0.3748 0.1301 1
Pt Pt5 2 0.1532 0.2367 0.7374 1
Pt Pt6 2 0.2850 0.4309 0.7901 1
Pt Pt7 2 0.4352 0.2988 0.6213 1
Pt Pt8 2 0.4411 0.1099 0.8323 1
N N9 2 0.0733 0.2583 0.6278 1
N N10 2 0.0836 0.5453 0.8318 1
N N11 2 0.0846 0.0664 0.8108 1
N N12 2 0.3385 0.4202 0.9117 1
N N13 2 0.3428 0.6165 0.7201 1
N N14 2 0.3533 0.9878 0.1766 1
N N15 2 0.3739 0.8166 0.4180 1
N N16 2 0.3766 0.3176 0.5030 1
N N17 2 0.3842 0.9335 0.9090 1
O O18 2 0.0117 0.6245 0.4013 1
O O19 2 0.0166 0.4798 0.1866 1
O O20 2 0.0208 0.0652 0.8918 1
O O21 2 0.0700 0.6334 0.8733 1
O O22 2 0.1058 0.1669 0.5850 1
O O23 2 0.1086 0.9624 0.7803 1
O O24 2 0.1408 0.1590 0.3437 1
O O25 2 0.1890 0.2633 0.3222 1
O O26 2 0.2372 0.2359 0.8451 1
O O27 2 0.2385 0.6812 0.0987 1
O O28 2 0.2389 0.4102 0.6734 1
O O29 2 0.2561 0.3794 0.9834 1
O O30 2 0.2652 0.7051 0.6660 1
O O31 2 0.2669 0.9134 0.2092 1
O O32 2 0.2670 0.7768 0.4217 1
O O33 2 0.3103 0.1187 0.1455 1
O O34 2 0.3114 0.4375 0.4623 1
O O35 2 0.3266 0.9263 0.9914 1
O O36 2 0.3613 0.9287 0.4367 1
O O37 2 0.3990 0.2149 0.4713 1
O O38 2 0.4019 0.8360 0.8734 1
O O39 2 0.4490 0.4462 0.9139 1
O O40 2 0.4530 0.6362 0.7289 1
O O41 2 0.4762 0.3007 0.7454 1
] | 0.162 | 0.481 | 0.0926 | 0.2883 |
MP | KLaGeS4 | data_[K2La2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7189]
_cell_length_b [6.7422]
_cell_length_c [8.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KLaGeS4]
_chemical_formula_sum '[K2 La2 Ge2 S8]'
_cell_volume [376.8646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2715 0.9851 0.0656 1
La La1 2 0.2324 0.0001 0.5543 1
Ge Ge2 2 0.2166 0.4742 0.3127 1
S S3 2 0.0139 0.7432 0.2797 1
S S4 2 0.0198 0.7300 0.7324 1
S S5 2 0.4090 0.4352 0.5707 1
S S6 2 0.4144 0.4714 0.1521 1
] | 2.304 | 0.0 | 0.4869 | 0.0 |
MP | Li2Mn3CrO8 | data_[Li8Mn12Cr4O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.3067]
_cell_length_b [8.3067]
_cell_length_c [8.5018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li2Mn3CrO8]
_chemical_formula_sum '[Li8 Mn12 Cr4 O32]'
_cell_volume [586.6403]
_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 0.0010 0.2477 0.8772 1
Mn Mn1 8 0.1231 0.3769 0.2472 1
Mn Mn2 4 0.1272 0.1272 0.5000 1
Cr Cr3 4 0.1265 0.8735 0.7500 1
O O4 8 0.1088 0.8562 0.9873 1
O O5 8 0.1093 0.6294 0.7677 1
O O6 8 0.1123 0.1481 0.2469 1
O O7 8 0.1133 0.3657 0.4801 1
] | 0.726 | 0.065 | 0.2601 | 0.0667 |
MP | Tl3AsSe4 | data_[Tl12As4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3240]
_cell_length_b [11.5348]
_cell_length_c [9.7270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl3AsSe4]
_chemical_formula_sum '[Tl12 As4 Se16]'
_cell_volume [1046.1444]
_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 8 0.0651 0.0549 0.8046 1
Tl Tl1 4 0.1045 0.7500 0.6106 1
As As2 4 0.2227 0.7500 0.0291 1
Se Se3 8 0.1460 0.0818 0.4698 1
Se Se4 4 0.0076 0.2500 0.0699 1
Se Se5 4 0.1919 0.7500 0.2718 1
] | 0.845 | 0.0 | 0.2852 | 0.0 |
MP | Ba2YUO6 | data_[Ba8Y4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8233]
_cell_length_b [8.8233]
_cell_length_c [8.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2YUO6]
_chemical_formula_sum '[Ba8 Y4 U4 O24]'
_cell_volume [686.9041]
_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
Y Y1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2442 1
] | 0.865 | 0.0 | 0.2892 | 0.0 |
MP | BiIr3(CO)9 | data_[Bi2Ir6C18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
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 [8.1858]
_cell_length_b [9.1344]
_cell_length_c [12.1431]
_cell_angle_alpha [85.0431]
_cell_angle_beta [78.8957]
_cell_angle_gamma [68.8573]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiIr3(CO)9]
_chemical_formula_sum '[Bi2 Ir6 C18 O18]'
_cell_volume [830.8612]
_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
[
Bi Bi0 2 0.0551 0.1896 0.4114 1
Ir Ir1 2 0.0375 0.2168 0.1834 1
Ir Ir2 2 0.1482 0.4258 0.2835 1
Ir Ir3 2 0.3699 0.1068 0.2576 1
C C4 2 0.0185 0.0182 0.1676 1
C C5 2 0.0771 0.4116 0.6792 1
C C6 2 0.1313 0.2680 0.0329 1
C C7 2 0.2086 0.6563 0.7903 1
C C8 2 0.2461 0.5009 0.1419 1
C C9 2 0.2728 0.4713 0.3857 1
C C10 2 0.3920 0.8915 0.2588 1
C C11 2 0.4761 0.8962 0.6424 1
C C12 2 0.4968 0.8634 0.8861 1
O O13 2 0.0053 0.8974 0.1586 1
O O14 2 0.1875 0.2959 0.9413 1
O O15 2 0.2120 0.3095 0.6560 1
O O16 2 0.3035 0.5513 0.0588 1
O O17 2 0.3461 0.5006 0.4487 1
O O18 2 0.3591 0.5812 0.7733 1
O O19 2 0.3763 0.8988 0.5851 1
O O20 2 0.4023 0.7617 0.2576 1
O O21 2 0.4109 0.8518 0.9722 1
] | 2.541 | 0.218 | 0.5093 | 0.1661 |
MP | Pr2(CuSn)3 | data_[Pr2Cu3Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7105]
_cell_length_b [8.9766]
_cell_length_c [21.3372]
_cell_angle_alpha [86.8496]
_cell_angle_beta [86.4884]
_cell_angle_gamma [86.0670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr2(CuSn)3]
_chemical_formula_sum '[Pr2 Cu3 Sn3]'
_cell_volume [1659.1653]
_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
[
Pr Pr0 2 0.4988 0.4971 0.7470 1
Cu Cu1 2 0.4997 0.4991 0.3812 1
Cu Cu2 1 0.5000 0.5000 0.0000 1
Sn Sn3 2 0.4993 0.4990 0.1156 1
Sn Sn4 1 0.5000 0.5000 0.5000 1
] | 0.168 | 2.213 | 0.0951 | 0.6891 |
MP | KPO3 | data_[K4P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.5045]
_cell_length_b [5.9372]
_cell_length_c [12.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPO3]
_chemical_formula_sum '[K4 P4 O12]'
_cell_volume [342.5109]
_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 0.2311 0.7500 0.5895 1
P P1 4 0.1861 0.2500 0.8266 1
O O2 8 0.2420 0.0321 0.8827 1
O O3 4 0.1596 0.7500 0.2116 1
] | 4.821 | 0.013 | 0.664 | 0.0188 |
MP | Y2Cr3(SiO4)3 | data_[Y16Cr24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4703]
_cell_length_b [12.4703]
_cell_length_c [12.4703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y2Cr3(SiO4)3]
_chemical_formula_sum '[Y16 Cr24 Si24 O96]'
_cell_volume [1939.2455]
_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
[
Y Y0 16 0.0000 0.0000 0.0000 1
Cr Cr1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0367 0.0547 0.6666 1
] | 2.223 | 0.199 | 0.4788 | 0.1555 |
MP | KCSN | data_[K4C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.8499]
_cell_length_b [6.7033]
_cell_length_c [7.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KCSN]
_chemical_formula_sum '[K4 C4 S4 N4]'
_cell_volume [356.6189]
_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 0.1988 0.2500 0.0000 1
C C1 4 0.2317 0.7128 0.7500 1
S S2 4 0.3952 0.6103 0.2500 1
N N3 4 0.1117 0.5838 0.7500 1
] | 4.111 | 0.004 | 0.6245 | 0.0073 |
MP | Ti8O13 | data_[Ti24O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.7937]
_cell_length_b [7.7937]
_cell_length_c [14.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti8O13]
_chemical_formula_sum '[Ti24 O39]'
_cell_volume [740.7086]
_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 18 0.0264 0.7935 0.9169 1
Ti Ti1 6 0.0000 0.0000 0.2767 1
O O2 18 0.0305 0.8168 0.1732 1
O O3 18 0.0777 0.8339 0.6639 1
O O4 3 0.0000 0.0000 0.0000 1
] | 0.111 | 0.01 | 0.0697 | 0.0152 |
MP | Li2TiMn3O8 | data_[Li8Ti4Mn12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.8069]
_cell_length_b [10.5232]
_cell_length_c [9.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2TiMn3O8]
_chemical_formula_sum '[Li8 Ti4 Mn12 O32]'
_cell_volume [582.9418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1560 0.3972 1
Li Li1 4 0.0000 0.4935 0.4938 1
Ti Ti2 4 0.0000 0.1812 0.9935 1
Mn Mn3 8 0.2456 0.0839 0.7159 1
Mn Mn4 4 0.0000 0.3272 0.7142 1
O O5 8 0.2136 0.2571 0.8438 1
O O6 8 0.2455 0.3964 0.5882 1
O O7 4 0.0000 0.0285 0.8424 1
O O8 4 0.0000 0.1680 0.6129 1
O O9 4 0.0000 0.3448 0.0991 1
O O10 4 0.0000 0.4925 0.8035 1
] | 0.728 | 0.027 | 0.2605 | 0.0335 |
MP | LiCoSiO4 | data_[Li2Co2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1726]
_cell_length_b [5.1786]
_cell_length_c [9.2339]
_cell_angle_alpha [86.6077]
_cell_angle_beta [86.0828]
_cell_angle_gamma [60.1983]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li2 Co2 Si2 O8]'
_cell_volume [214.0442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0212 0.0016 0.6845 1
Li Li1 1 0.9787 0.0175 0.1888 1
Co Co2 1 0.3584 0.3291 0.6324 1
Co Co3 1 0.6571 0.6775 0.1328 1
Si Si4 1 0.3112 0.3404 0.2666 1
Si Si5 1 0.6835 0.6571 0.7660 1
O O6 1 0.3231 0.6396 0.2055 1
O O7 1 0.3341 0.3069 0.4428 1
O O8 1 0.3910 0.9726 0.7195 1
O O9 1 0.5968 0.0425 0.1942 1
O O10 1 0.6633 0.3770 0.7018 1
O O11 1 0.6956 0.6202 0.9427 1
O O12 1 0.9889 0.6523 0.6984 1
O O13 1 0.9970 0.3653 0.2228 1
] | 1.333 | 0.095 | 0.3697 | 0.0893 |
MP | Na5LiCo2P2(CO7)2 | data_[Na5Li1Co2P2C2O14]
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
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1997]
_cell_length_b [6.6546]
_cell_length_c [8.8620]
_cell_angle_alpha [90.4795]
_cell_angle_beta [91.6429]
_cell_angle_gamma [90.0636]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5LiCo2P2(CO7)2]
_chemical_formula_sum '[Na5 Li1 Co2 P2 C2 O14]'
_cell_volume [306.5048]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2321 0.7610 0.0820 1
Na Na1 1 0.2534 0.4918 0.7307 1
Na Na2 1 0.2554 0.0059 0.7323 1
Na Na3 1 0.7441 0.5072 0.2693 1
Na Na4 1 0.7751 0.2464 0.9180 1
Li Li5 1 0.7704 0.9797 0.2905 1
Co Co6 1 0.2186 0.2442 0.3448 1
Co Co7 1 0.7771 0.7512 0.6508 1
P P8 1 0.2820 0.7531 0.4127 1
P P9 1 0.7051 0.2442 0.5798 1
C C10 1 0.2914 0.2483 0.0614 1
C C11 1 0.7200 0.7582 0.9434 1
O O12 1 0.0630 0.2541 0.1182 1
O O13 1 0.1530 0.7467 0.5676 1
O O14 1 0.1743 0.9303 0.3158 1
O O15 1 0.2254 0.5595 0.3175 1
O O16 1 0.3190 0.2534 0.9169 1
O O17 1 0.4069 0.2425 0.5531 1
O O18 1 0.4893 0.2368 0.1547 1
O O19 1 0.5153 0.7532 0.8545 1
O O20 1 0.5812 0.7766 0.4370 1
O O21 1 0.7031 0.7701 0.0885 1
O O22 1 0.7811 0.4372 0.6723 1
O O23 1 0.7834 0.0640 0.6831 1
O O24 1 0.8372 0.2335 0.4257 1
O O25 1 0.9432 0.7506 0.8794 1
] | 2.686 | 0.011 | 0.5222 | 0.0164 |
MP | Na4Si3(SnO6)2 | data_[Na24Si18Sn12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.1621]
_cell_length_b [9.1621]
_cell_length_c [22.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na4Si3(SnO6)2]
_chemical_formula_sum '[Na24 Si18 Sn12 O72]'
_cell_volume [1615.0409]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0000 0.3668 0.2500 1
Na Na1 6 0.0000 0.0000 0.0000 1
Si Si2 18 0.0000 0.2943 0.7500 1
Sn Sn3 12 0.0000 0.0000 0.1466 1
O O4 36 0.0211 0.1844 0.4146 1
O O5 36 0.0295 0.2096 0.6897 1
] | 3.174 | 0.005 | 0.5617 | 0.0088 |
MP | BaZnFeF7 | data_[Ba4Zn4Fe4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6993]
_cell_length_b [10.1136]
_cell_length_c [9.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaZnFeF7]
_chemical_formula_sum '[Ba4 Zn4 Fe4 F28]'
_cell_volume [559.8146]
_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 0.2620 0.6786 0.4988 1
Zn Zn1 4 0.2995 0.1019 0.6894 1
Fe Fe2 4 0.1969 0.1097 0.3119 1
F F3 4 0.0246 0.2235 0.7527 1
F F4 4 0.1099 0.0413 0.1330 1
F F5 4 0.1102 0.5575 0.1235 1
F F6 4 0.2593 0.1891 0.4980 1
F F7 4 0.3655 0.5495 0.8694 1
F F8 4 0.3893 0.0417 0.8750 1
F F9 4 0.4731 0.2089 0.2529 1
] | 3.415 | 0.007 | 0.5792 | 0.0115 |
MP | Bi2(S2O7)3 | data_[Bi4S12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7113]
_cell_length_b [10.3610]
_cell_length_c [11.8046]
_cell_angle_alpha [91.0199]
_cell_angle_beta [96.7893]
_cell_angle_gamma [94.8773]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi2(S2O7)3]
_chemical_formula_sum '[Bi4 S12 O42]'
_cell_volume [811.8155]
_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
[
Bi Bi0 2 0.1655 0.5860 0.2789 1
Bi Bi1 2 0.4234 0.9073 0.7360 1
S S2 2 0.0396 0.2985 0.4601 1
S S3 2 0.0731 0.9290 0.2244 1
S S4 2 0.2913 0.3290 0.0935 1
S S5 2 0.3260 0.8320 0.0694 1
S S6 2 0.3646 0.5547 0.7637 1
S S7 2 0.4175 0.1880 0.5489 1
O O8 2 0.0175 0.7997 0.2639 1
O O9 2 0.0470 0.8296 0.5768 1
O O10 2 0.0792 0.6279 0.4695 1
O O11 2 0.0904 0.9892 0.7925 1
O O12 2 0.1246 0.3758 0.3723 1
O O13 2 0.1279 0.9103 0.0930 1
O O14 2 0.1496 0.4179 0.1291 1
O O15 2 0.1992 0.4589 0.7802 1
O O16 2 0.2373 0.2813 0.5579 1
O O17 2 0.2572 0.9912 0.2906 1
O O18 2 0.2657 0.2943 0.9751 1
O O19 2 0.2912 0.7029 0.1159 1
O O20 2 0.2932 0.6785 0.7268 1
O O21 2 0.3143 0.8323 0.9469 1
O O22 2 0.3202 0.2224 0.1733 1
O O23 2 0.3402 0.0587 0.5807 1
O O24 2 0.4279 0.7513 0.3656 1
O O25 2 0.4654 0.1950 0.4316 1
O O26 2 0.4830 0.5792 0.8904 1
O O27 2 0.4906 0.4933 0.3070 1
O O28 2 0.4999 0.9108 0.1299 1
] | 4.071 | 0.0 | 0.6221 | 0.0 |
MP | CuI | data_[Cu6I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1678]
_cell_length_b [4.1678]
_cell_length_c [22.3724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CuI]
_chemical_formula_sum '[Cu6 I6]'
_cell_volume [336.5500]
_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
[
Cu Cu0 1 0.0000 0.0000 0.1151 1
Cu Cu1 1 0.0000 0.0000 0.4486 1
Cu Cu2 1 0.0000 0.0000 0.7819 1
Cu Cu3 1 0.3333 0.6667 0.0513 1
Cu Cu4 1 0.3333 0.6667 0.3850 1
Cu Cu5 1 0.6667 0.3333 0.7181 1
I I6 1 0.0000 0.0000 0.3317 1
I I7 1 0.0000 0.0000 0.6650 1
I I8 1 0.0000 0.0000 0.9982 1
I I9 1 0.3333 0.6667 0.1682 1
I I10 1 0.3333 0.6667 0.5019 1
I I11 1 0.6667 0.3333 0.8351 1
] | 1.462 | 0.0 | 0.3884 | 0.0 |
MP | Co2As2O9 | data_[Co8As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4469]
_cell_length_b [14.5169]
_cell_length_c [9.5376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co2As2O9]
_chemical_formula_sum '[Co8 As8 O36]'
_cell_volume [696.2358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1797 0.1065 0.4139 1
Co Co1 4 0.3256 0.7458 0.3671 1
As As2 4 0.1043 0.1921 0.0478 1
As As3 4 0.4008 0.5778 0.1605 1
O O4 4 0.0311 0.2110 0.1924 1
O O5 4 0.0509 0.0176 0.2622 1
O O6 4 0.1498 0.6683 0.6700 1
O O7 4 0.1772 0.6478 0.1529 1
O O8 4 0.2904 0.0864 0.1195 1
O O9 4 0.3162 0.0347 0.6296 1
O O10 4 0.3276 0.2243 0.5885 1
O O11 4 0.4627 0.6266 0.0249 1
O O12 4 0.4786 0.6756 0.5349 1
] | 0.811 | 0.153 | 0.2783 | 0.128 |
MP | Gd4Ti(SeO)4 | data_[Gd8Ti2Se8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9692]
_cell_length_b [3.7773]
_cell_length_c [9.7782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Gd4Ti(SeO)4]
_chemical_formula_sum '[Gd8 Ti2 Se8 O8]'
_cell_volume [521.1527]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0248 0.5000 0.3306 1
Gd Gd1 4 0.2236 0.0000 0.3259 1
Ti Ti2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.1155 0.0000 0.6318 1
Se Se4 4 0.1215 0.5000 0.0161 1
O O5 4 0.0516 0.0000 0.2206 1
O O6 4 0.1829 0.5000 0.4099 1
] | 0.329 | 0.0 | 0.1544 | 0.0 |
MP | Nd3Si2S8I | data_[Nd12Si8S32I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0254]
_cell_length_b [7.8692]
_cell_length_c [10.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd3Si2S8I]
_chemical_formula_sum '[Nd12 Si8 S32 I4]'
_cell_volume [1358.5032]
_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 8 0.1994 0.1233 0.1814 1
Nd Nd1 4 0.0000 0.4005 0.7500 1
Si Si2 8 0.1595 0.4629 0.5289 1
S S3 8 0.0683 0.3450 0.0419 1
S S4 8 0.1448 0.2543 0.6475 1
S S5 8 0.1493 0.4013 0.3372 1
S S6 8 0.2183 0.0691 0.9140 1
I I7 4 0.0000 0.0136 0.2500 1
] | 2.548 | 0.0 | 0.51 | 0.0 |
MP | Li2MnCr3O8 | data_[Li8Mn4Cr12O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.3387]
_cell_length_b [8.3387]
_cell_length_c [8.4242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li2MnCr3O8]
_chemical_formula_sum '[Li8 Mn4 Cr12 O32]'
_cell_volume [585.7601]
_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 0.0015 0.7489 0.3734 1
Mn Mn1 4 0.1220 0.1220 0.5000 1
Cr Cr2 8 0.1278 0.6285 0.0006 1
Cr Cr3 4 0.1250 0.8750 0.7500 1
O O4 8 0.1100 0.1292 0.2680 1
O O5 8 0.1110 0.8689 0.9865 1
O O6 8 0.1123 0.3542 0.4899 1
O O7 8 0.1163 0.6461 0.7611 1
] | 0.968 | 0.067 | 0.309 | 0.0682 |
MP | CrP4O11 | data_[Cr4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4178]
_cell_length_b [22.5878]
_cell_length_c [7.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrP4O11]
_chemical_formula_sum '[Cr4 P16 O44]'
_cell_volume [898.7186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0047 0.1128 0.8742 1
P P1 4 0.3109 0.0720 0.3226 1
P P2 4 0.3312 0.6796 0.0604 1
P P3 4 0.4038 0.6951 0.4656 1
P P4 4 0.4059 0.0346 0.7079 1
O O5 4 0.0800 0.0735 0.1622 1
O O6 4 0.0979 0.6574 0.9217 1
O O7 4 0.1938 0.6809 0.5451 1
O O8 4 0.2215 0.0446 0.8120 1
O O9 4 0.2438 0.0460 0.4925 1
O O10 4 0.2738 0.6954 0.2434 1
O O11 4 0.3369 0.5639 0.7478 1
O O12 4 0.3474 0.1626 0.9855 1
O O13 4 0.4235 0.1364 0.3860 1
O O14 4 0.4432 0.5375 0.1986 1
O O15 4 0.4716 0.7346 0.0036 1
] | 2.661 | 0.037 | 0.52 | 0.0429 |
MP | Ba8Sb6S17 | data_[Ba32Sb24S68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.6183]
_cell_length_b [14.0155]
_cell_length_c [22.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba8Sb6S17]
_chemical_formula_sum '[Ba32 Sb24 S68]'
_cell_volume [3726.5831]
_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 0.1429 0.1586 0.1145 1
Ba Ba1 4 0.1796 0.1617 0.6157 1
Ba Ba2 4 0.2008 0.4840 0.1182 1
Ba Ba3 4 0.2287 0.1691 0.9103 1
Ba Ba4 4 0.2403 0.4952 0.3985 1
Ba Ba5 4 0.2428 0.1576 0.4297 1
Ba Ba6 2 0.0000 0.3432 0.7500 1
Ba Ba7 2 0.5000 0.1530 0.2500 1
Ba Ba8 2 0.5000 0.1693 0.7500 1
Ba Ba9 2 0.5000 0.4972 0.7500 1
Sb Sb10 4 0.0196 0.3470 0.5058 1
Sb Sb11 4 0.1543 0.3209 0.2768 1
Sb Sb12 4 0.1584 0.0016 0.7798 1
Sb Sb13 4 0.4319 0.0171 0.0751 1
Sb Sb14 4 0.4381 0.3083 0.0757 1
Sb Sb15 4 0.4643 0.3326 0.5910 1
S S16 4 0.0072 0.1744 0.5030 1
S S17 4 0.0174 0.3572 0.8865 1
S S18 4 0.0363 0.3344 0.3669 1
S S19 4 0.0451 0.0029 0.8704 1
S S20 4 0.1758 0.1710 0.7600 1
S S21 4 0.1941 0.4903 0.2578 1
S S22 4 0.2318 0.3558 0.5122 1
S S23 4 0.2476 0.0209 0.0204 1
S S24 4 0.2638 0.3324 0.0146 1
S S25 4 0.3322 0.3274 0.6728 1
S S26 4 0.3359 0.2953 0.3297 1
S S27 4 0.3371 0.2893 0.1682 1
S S28 4 0.3407 0.0021 0.1705 1
S S29 4 0.3447 0.0074 0.3333 1
S S30 4 0.3722 0.3249 0.8400 1
S S31 4 0.4633 0.1528 0.5495 1
S S32 4 0.4865 0.4744 0.1027 1
] | 1.688 | 0.0 | 0.4184 | 0.0 |
MP | Ba2Y5F19 | data_[Ba4Y10F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8892]
_cell_length_b [6.3177]
_cell_length_c [26.2211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2Y5F19]
_chemical_formula_sum '[Ba4 Y10 F38]'
_cell_volume [1300.1138]
_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 0.2339 0.7674 0.1707 1
Ba Ba1 2 0.2363 0.7356 0.7381 1
Y Y2 2 0.1386 0.7412 0.3325 1
Y Y3 2 0.1589 0.2590 0.9696 1
Y Y4 2 0.1703 0.2462 0.5357 1
Y Y5 2 0.4420 0.7642 0.9005 1
Y Y6 2 0.4692 0.2464 0.4033 1
F F7 2 0.0049 0.5025 0.5006 1
F F8 2 0.0096 0.9782 0.7032 1
F F9 2 0.0114 0.5252 0.9979 1
F F10 2 0.0132 0.2587 0.8951 1
F F11 2 0.0331 0.2535 0.6049 1
F F12 2 0.0408 0.4330 0.7186 1
F F13 2 0.2516 0.7717 0.8338 1
F F14 2 0.2827 0.0113 0.3685 1
F F15 2 0.2907 0.7357 0.2671 1
F F16 2 0.2916 0.9807 0.9430 1
F F17 2 0.3061 0.5139 0.3756 1
F F18 2 0.3224 0.2439 0.4702 1
F F19 2 0.3240 0.4894 0.9351 1
F F20 2 0.3398 0.9870 0.5670 1
F F21 2 0.3467 0.2517 0.0374 1
F F22 2 0.3504 0.4916 0.5691 1
F F23 2 0.4058 0.0780 0.1497 1
F F24 2 0.4335 0.5363 0.1308 1
F F25 2 0.4348 0.7499 0.6712 1
] | 6.263 | 0.099 | 0.73 | 0.0922 |
MP | KRbGeO3 | data_[K8Rb8Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4335]
_cell_length_b [5.6851]
_cell_length_c [11.8492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KRbGeO3]
_chemical_formula_sum '[K8 Rb8 Ge8 O24]'
_cell_volume [904.9318]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0017 0.2500 0.0974 1
Rb Rb1 4 0.0620 0.7500 0.5844 1
K K2 4 0.1762 0.2500 0.8667 1
Rb Rb3 4 0.2460 0.2500 0.5549 1
Ge Ge4 4 0.0569 0.7500 0.2678 1
Ge Ge5 4 0.2058 0.2500 0.2525 1
O O6 8 0.1351 0.0004 0.3111 1
O O7 4 0.0335 0.7500 0.1228 1
O O8 4 0.0456 0.2500 0.6425 1
O O9 4 0.1815 0.7500 0.8249 1
O O10 4 0.2100 0.2500 0.1054 1
] | 3.01 | 0.0 | 0.549 | 0.0 |
MP | Na3Nd2(NO3)9 | data_[Na12Nd8N36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [13.2570]
_cell_length_b [13.2570]
_cell_length_c [13.2570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Na3Nd2(NO3)9]
_chemical_formula_sum '[Na12 Nd8 N36 O108]'
_cell_volume [2329.9177]
_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 12 0.0799 0.8750 0.6701 1
Nd Nd1 8 0.0380 0.0380 0.0380 1
N N2 24 0.1020 0.3881 0.3676 1
N N3 12 0.0050 0.2550 0.1250 1
O O4 24 0.0143 0.8386 0.3356 1
O O5 24 0.0227 0.6678 0.5917 1
O O6 24 0.0501 0.9441 0.8675 1
O O7 24 0.0731 0.5739 0.0955 1
O O8 12 0.0640 0.6860 0.3750 1
] | 3.471 | 0.0 | 0.5832 | 0.0 |
MP | Sr4FeMoO8 | data_[Sr8Fe2Mo2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5925]
_cell_length_b [12.8144]
_cell_length_c [5.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr4FeMoO8]
_chemical_formula_sum '[Sr8 Fe2 Mo2 O16]'
_cell_volume [405.7555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1462 0.5000 1
Sr Sr1 4 0.0000 0.3518 0.0000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Mo Mo3 2 0.0000 0.5000 0.5000 1
O O4 8 0.2457 0.5000 0.2509 1
O O5 4 0.0000 0.1612 0.0000 1
O O6 4 0.0000 0.3387 0.5000 1
] | 0.721 | 0.0 | 0.259 | 0.0 |
MP | Ni5Se4(ClO6)2 | data_[Ni10Se8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [P-1]
_cell_length_a [8.2281]
_cell_length_b [9.4342]
_cell_length_c [9.5304]
_cell_angle_alpha [101.5191]
_cell_angle_beta [105.9585]
_cell_angle_gamma [92.1320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni5Se4(ClO6)2]
_chemical_formula_sum '[Ni10 Se8 Cl4 O24]'
_cell_volume [693.6257]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0348 0.8860 0.8698 1
Ni Ni1 2 0.0887 0.5105 0.1781 1
Ni Ni2 2 0.2339 0.8043 0.5576 1
Ni Ni3 2 0.2551 0.8939 0.1963 1
Ni Ni4 2 0.4252 0.2567 0.2735 1
Se Se5 2 0.1559 0.1058 0.4296 1
Se Se6 2 0.1740 0.2383 0.9069 1
Se Se7 2 0.2790 0.6839 0.8903 1
Se Se8 2 0.4462 0.6176 0.3278 1
Cl Cl9 2 0.0154 0.6300 0.3969 1
Cl Cl10 2 0.4526 0.0054 0.7274 1
O O11 2 0.0113 0.1137 0.9274 1
O O12 2 0.0592 0.6648 0.8198 1
O O13 2 0.0607 0.9080 0.6571 1
O O14 2 0.1039 0.4055 0.9649 1
O O15 2 0.1946 0.9258 0.3962 1
O O16 2 0.2106 0.1342 0.2685 1
O O17 2 0.2808 0.8657 0.9808 1
O O18 2 0.2818 0.6798 0.2021 1
O O19 2 0.3283 0.4546 0.3076 1
O O20 2 0.3309 0.6919 0.7273 1
O O21 2 0.3444 0.2305 0.0490 1
O O22 2 0.4431 0.7218 0.4976 1
] | 3.103 | 0.0 | 0.5563 | 0.0 |
MP | Mg30SiNiO32 | data_[Mg30Si1Ni1O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5403]
_cell_length_b [8.5403]
_cell_length_c [8.5423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30SiNiO32]
_chemical_formula_sum '[Mg30 Si1 Ni1 O32]'
_cell_volume [623.0485]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2495 0.2495 1
Mg Mg1 8 0.2487 0.5000 0.2511 1
Mg Mg2 4 0.2482 0.2482 0.0000 1
Mg Mg3 4 0.2498 0.2498 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Si Si8 1 0.5000 0.5000 0.0000 1
Ni Ni9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2501 0.2501 0.2494 1
O O11 4 0.0000 0.2495 0.5000 1
O O12 4 0.0000 0.2502 0.0000 1
O O13 4 0.0000 0.5000 0.2511 1
O O14 4 0.2406 0.5000 0.0000 1
O O15 4 0.2489 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2506 1
O O17 2 0.5000 0.5000 0.2597 1
] | 1.783 | 0.11 | 0.4301 | 0.0999 |
MP | Sr8Ga16S31 | data_[Sr8Ga16S31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.9842]
_cell_length_b [12.0814]
_cell_length_c [12.2547]
_cell_angle_alpha [104.9446]
_cell_angle_beta [104.6436]
_cell_angle_gamma [118.6767]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr8Ga16S31]
_chemical_formula_sum '[Sr8 Ga16 S31]'
_cell_volume [1347.4732]
_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
[
Sr Sr0 1 0.1218 0.3727 0.2497 1
Sr Sr1 1 0.1261 0.8756 0.2483 1
Sr Sr2 1 0.3751 0.6166 0.7491 1
Sr Sr3 1 0.3758 0.1329 0.7511 1
Sr Sr4 1 0.6228 0.3705 0.2488 1
Sr Sr5 1 0.6253 0.8776 0.2463 1
Sr Sr6 1 0.8734 0.1246 0.7523 1
Sr Sr7 1 0.8773 0.6263 0.7502 1
Ga Ga8 1 0.0330 0.6408 0.5016 1
Ga Ga9 1 0.1090 0.1358 0.4990 1
Ga Ga10 1 0.1362 0.6126 0.9994 1
Ga Ga11 1 0.1375 0.1068 0.9976 1
Ga Ga12 1 0.3600 0.4681 0.0014 1
Ga Ga13 1 0.3781 0.9692 0.9954 1
Ga Ga14 1 0.3894 0.8622 0.4999 1
Ga Ga15 1 0.4687 0.3615 0.5008 1
Ga Ga16 1 0.5320 0.6394 0.4995 1
Ga Ga17 1 0.6102 0.0236 0.9901 1
Ga Ga18 1 0.6104 0.1372 0.5016 1
Ga Ga19 1 0.6402 0.5327 0.0001 1
Ga Ga20 1 0.8588 0.8911 0.9980 1
Ga Ga21 1 0.8618 0.3852 0.9980 1
Ga Ga22 1 0.8891 0.8627 0.5002 1
Ga Ga23 1 0.9690 0.3623 0.5018 1
S S24 1 0.0800 0.0803 0.1614 1
S S25 1 0.0805 0.5809 0.1621 1
S S26 1 0.0806 0.0817 0.6630 1
S S27 1 0.0880 0.5860 0.6668 1
S S28 1 0.1504 0.3399 0.4995 1
S S29 1 0.1563 0.3092 0.0013 1
S S30 1 0.1653 0.8154 0.9959 1
S S31 1 0.1907 0.8468 0.5061 1
S S32 1 0.3127 0.1573 0.5005 1
S S33 1 0.3400 0.6487 0.9987 1
S S34 1 0.3413 0.1442 0.9934 1
S S35 1 0.3498 0.6599 0.5032 1
S S36 1 0.4162 0.4170 0.8357 1
S S37 1 0.4169 0.4169 0.3363 1
S S38 1 0.4183 0.9180 0.3382 1
S S39 1 0.5798 0.0804 0.6654 1
S S40 1 0.5830 0.5825 0.1640 1
S S41 1 0.5833 0.5833 0.6640 1
S S42 1 0.5889 0.0901 0.1816 1
S S43 1 0.6502 0.8492 0.9922 1
S S44 1 0.6519 0.3416 0.5028 1
S S45 1 0.6581 0.3500 0.9987 1
S S46 1 0.6864 0.8429 0.4983 1
S S47 1 0.8140 0.1587 0.5032 1
S S48 1 0.8286 0.1799 0.9971 1
S S49 1 0.8431 0.6912 0.9990 1
S S50 1 0.8487 0.6589 0.5001 1
S S51 1 0.9173 0.9178 0.8351 1
S S52 1 0.9181 0.4180 0.8363 1
S S53 1 0.9184 0.9177 0.3362 1
S S54 1 0.9199 0.4210 0.3384 1
] | 1.845 | 0.023 | 0.4375 | 0.0295 |
MP | LaHoO3 | data_[La4Ho4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5106]
_cell_length_b [6.0859]
_cell_length_c [6.0331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaHoO3]
_chemical_formula_sum '[La4 Ho4 O12]'
_cell_volume [312.4826]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2491 0.5082 0.5240 1
Ho Ho1 2 0.0000 0.0000 0.5000 1
Ho Ho2 2 0.5000 0.0000 0.5000 1
O O3 4 0.0391 0.1758 0.1764 1
O O4 4 0.2516 0.6108 0.9597 1
O O5 4 0.4355 0.1873 0.8131 1
] | 4.236 | 0.081 | 0.6319 | 0.079 |
MP | Li2Zn2(MoO4)3 | data_[Li8Zn8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1830]
_cell_length_b [10.6779]
_cell_length_c [17.8586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Zn2(MoO4)3]
_chemical_formula_sum '[Li8 Zn8 Mo12 O48]'
_cell_volume [988.3642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1059 0.2500 0.2490 1
Li Li1 4 0.2437 0.7500 0.1982 1
Zn Zn2 8 0.2451 0.0787 0.5299 1
Mo Mo3 8 0.2223 0.0265 0.8429 1
Mo Mo4 4 0.2217 0.7500 0.5571 1
O O5 8 0.0624 0.6134 0.1259 1
O O6 8 0.0783 0.6229 0.2868 1
O O7 8 0.0786 0.1149 0.0369 1
O O8 8 0.0805 0.0115 0.4267 1
O O9 8 0.1460 0.6143 0.7955 1
O O10 4 0.0605 0.2500 0.5070 1
O O11 4 0.1405 0.7500 0.6524 1
] | 3.137 | 0.011 | 0.5589 | 0.0164 |
MP | Cs2MgCl4 | data_[Cs8Mg4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9510]
_cell_length_b [7.6617]
_cell_length_c [13.5374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MgCl4]
_chemical_formula_sum '[Cs8 Mg4 Cl16]'
_cell_volume [1032.1146]
_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 0.0179 0.7500 0.3192 1
Cs Cs1 4 0.1384 0.2500 0.0928 1
Mg Mg2 4 0.2290 0.2500 0.4229 1
Cl Cl3 8 0.1807 0.5026 0.8464 1
Cl Cl4 4 0.0053 0.7500 0.5884 1
Cl Cl5 4 0.1868 0.7500 0.0851 1
] | 5.24 | 0.003 | 0.6849 | 0.0058 |
MP | LiMnF4 | data_[Li4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3316]
_cell_length_b [6.3815]
_cell_length_c [6.8459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li4 Mn4 F16]'
_cell_volume [276.6105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2422 0.2500 0.2644 1
Mn Mn1 4 0.0075 0.2500 0.7499 1
F F2 8 0.0074 0.5407 0.7496 1
F F3 4 0.2430 0.7500 0.4366 1
F F4 4 0.2431 0.7500 0.0574 1
] | 1.451 | 0.018 | 0.3868 | 0.0243 |
MP | Hg2As3Br | data_[Hg8As12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3075]
_cell_length_b [9.5111]
_cell_length_c [8.3878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2As3Br]
_chemical_formula_sum '[Hg8 As12 Br4]'
_cell_volume [655.4001]
_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 8 0.2255 0.3671 0.6593 1
As As1 8 0.1275 0.0609 0.9830 1
As As2 4 0.0000 0.2040 0.7500 1
Br Br3 4 0.0000 0.3650 0.2500 1
] | 0.899 | 0.007 | 0.2959 | 0.0115 |
MP | K2SmBr5 | data_[K8Sm4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6099]
_cell_length_b [9.1757]
_cell_length_c [8.5582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2SmBr5]
_chemical_formula_sum '[K8 Sm4 Br20]'
_cell_volume [1068.7493]
_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 0.1717 0.0048 0.9487 1
Sm Sm1 4 0.0050 0.2500 0.4229 1
Br Br2 8 0.0763 0.5434 0.3362 1
Br Br3 4 0.0081 0.2500 0.0779 1
Br Br4 4 0.1781 0.2500 0.6251 1
Br Br5 4 0.2027 0.7500 0.6625 1
] | 4.033 | 0.0 | 0.6198 | 0.0 |
MP | Sr3(PO4)2 | data_[Sr9P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4606]
_cell_length_b [5.4606]
_cell_length_c [20.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr3(PO4)2]
_chemical_formula_sum '[Sr9 P6 O24]'
_cell_volume [517.4962]
_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 0.2078 1
Sr Sr1 3 0.0000 0.0000 0.0000 1
P P2 6 0.0000 0.0000 0.4063 1
O O3 18 0.0220 0.5110 0.2340 1
O O4 6 0.0000 0.0000 0.3292 1
] | 5.406 | 0.0 | 0.6927 | 0.0 |
MP | Sn(C6F5)4 | data_[Sn4C96F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [17.8159]
_cell_length_b [17.8159]
_cell_length_c [8.1101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Sn(C6F5)4]
_chemical_formula_sum '[Sn4 C96 F80]'
_cell_volume [2574.1952]
_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
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
C C1 16 0.0271 0.1107 0.7161 1
C C2 16 0.0645 0.1558 0.6027 1
C C3 16 0.0646 0.0712 0.8394 1
C C4 16 0.0786 0.3577 0.0966 1
C C5 16 0.1234 0.3182 0.9852 1
C C6 16 0.1426 0.1619 0.6122 1
F F7 16 0.0267 0.1932 0.4839 1
F F8 16 0.0422 0.3175 0.2141 1
F F9 16 0.0491 0.3946 0.5458 1
F F10 16 0.1296 0.2430 0.9957 1
F F11 16 0.1797 0.2044 0.5023 1
] | 3.528 | 0.375 | 0.5871 | 0.2438 |
MP | Mg3Sc2N4 | data_[Mg12Sc8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8112]
_cell_length_b [8.6933]
_cell_length_c [5.6713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Sc2N4]
_chemical_formula_sum '[Mg12 Sc8 N16]'
_cell_volume [434.3871]
_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
[
Mg Mg0 8 0.1301 0.1106 0.1062 1
Mg Mg1 4 0.0000 0.2508 0.7500 1
Sc Sc2 8 0.1458 0.3872 0.3918 1
N N3 8 0.1213 0.1333 0.4920 1
N N4 8 0.1218 0.3746 0.0184 1
] | 2.095 | 0.265 | 0.4655 | 0.1912 |
MP | SnH5CI3N2 | data_[Sn2H10C2I6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.5549]
_cell_length_b [8.7313]
_cell_length_c [9.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SnH5CI3N2]
_chemical_formula_sum '[Sn2 H10 C2 I6 N4]'
_cell_volume [522.8122]
_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
[
Sn Sn0 2 0.5000 0.0000 0.6179 1
H H1 4 0.1923 0.0000 0.2649 1
H H2 4 0.3060 0.0000 0.0921 1
H H3 2 0.0000 0.0000 0.9671 1
C C4 2 0.0000 0.0000 0.0867 1
I I5 4 0.5000 0.2489 0.8798 1
I I6 2 0.0000 0.0000 0.6213 1
N N7 4 0.1768 0.0000 0.1534 1
] | 0.588 | 0.041 | 0.2278 | 0.0465 |
MP | Si2H2O3 | data_[Si24H24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.4641]
_cell_length_b [9.4641]
_cell_length_c [15.5093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Si2H2O3]
_chemical_formula_sum '[Si24 H24 O36]'
_cell_volume [1203.0444]
_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
[
Si Si0 18 0.0262 0.5671 0.2253 1
Si Si1 6 0.0000 0.0000 0.3241 1
H H2 18 0.0140 0.1936 0.0767 1
H H3 6 0.0000 0.0000 0.2293 1
O O4 18 0.0239 0.4208 0.1677 1
O O5 18 0.0573 0.8726 0.6414 1
] | 6.372 | 0.025 | 0.7343 | 0.0315 |
MP | Na6Mg2C4SO16 | data_[Na48Mg16C32S8O128]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [14.2267]
_cell_length_b [14.2267]
_cell_length_c [14.2267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Na6Mg2C4SO16]
_chemical_formula_sum '[Na48 Mg16 C32 S8 O128]'
_cell_volume [2879.4928]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 48 0.0000 0.0000 0.2228 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
C C2 32 0.0938 0.0938 0.4062 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0202 0.1317 0.3683 1
O O5 32 0.0609 0.4391 0.4391 1
] | 3.766 | 0.024 | 0.603 | 0.0305 |
MP | K3Er4(CuTe2)5 | data_[K6Er8Cu10Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.3288]
_cell_length_b [16.5507]
_cell_length_c [17.6684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3Er4(CuTe2)5]
_chemical_formula_sum '[K6 Er8 Cu10 Te20]'
_cell_volume [1265.8549]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5788 0.1621 1
K K1 2 0.0000 0.7504 0.9989 1
K K2 2 0.0000 0.9200 0.8360 1
Er Er3 2 0.0000 0.0409 0.0546 1
Er Er4 2 0.0000 0.4638 0.9477 1
Er Er5 2 0.0000 0.6852 0.7141 1
Er Er6 2 0.0000 0.8177 0.2861 1
Cu Cu7 2 0.0000 0.0895 0.6545 1
Cu Cu8 2 0.0000 0.3436 0.8091 1
Cu Cu9 2 0.0000 0.4081 0.3456 1
Cu Cu10 2 0.0000 0.6876 0.5426 1
Cu Cu11 2 0.0000 0.8147 0.4592 1
Te Te12 2 0.0000 0.0776 0.5062 1
Te Te13 2 0.0000 0.1193 0.8974 1
Te Te14 2 0.0000 0.2517 0.3146 1
Te Te15 2 0.0000 0.2539 0.6857 1
Te Te16 2 0.0000 0.3810 0.1009 1
Te Te17 2 0.0000 0.4227 0.4950 1
Te Te18 2 0.0000 0.5180 0.7862 1
Te Te19 2 0.0000 0.6655 0.3944 1
Te Te20 2 0.0000 0.8367 0.6054 1
Te Te21 2 0.0000 0.9783 0.2139 1
] | 0.486 | 0.007 | 0.2012 | 0.0115 |
MP | AlPO4 | data_[Al20P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.8559]
_cell_length_b [13.8559]
_cell_length_c [13.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al20 P20 O80]'
_cell_volume [2660.1568]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.1139 0.1139 0.8861 1
Al Al1 4 0.2500 0.2500 0.2500 1
P P2 16 0.1147 0.1147 0.1147 1
P P3 4 0.2500 0.2500 0.7500 1
O O4 48 0.0082 0.1371 0.1371 1
O O5 16 0.1779 0.1779 0.1779 1
O O6 16 0.1862 0.1862 0.8138 1
] | 5.512 | 0.023 | 0.6976 | 0.0295 |
MP | SmTl(MoO4)2 | data_[Sm4Tl4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.2032]
_cell_length_b [19.4199]
_cell_length_c [8.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SmTl(MoO4)2]
_chemical_formula_sum '[Sm4 Tl4 Mo8 O32]'
_cell_volume [834.8976]
_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
[
Sm Sm0 4 0.0000 0.0042 0.2500 1
Tl Tl1 4 0.0000 0.2265 0.7500 1
Mo Mo2 8 0.0208 0.4006 0.0103 1
O O3 8 0.0995 0.3159 0.4843 1
O O4 8 0.2272 0.4055 0.8368 1
O O5 8 0.2377 0.4096 0.1813 1
O O6 8 0.2497 0.0368 0.0021 1
] | 3.507 | 0.0 | 0.5857 | 0.0 |
MP | HC2N3 | data_[H4C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.6675]
_cell_length_b [4.5027]
_cell_length_c [4.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HC2N3]
_chemical_formula_sum '[H4 C8 N12]'
_cell_volume [140.0519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.3983 0.2012 1
C C1 8 0.1707 0.1609 0.4985 1
N N2 8 0.1977 0.1351 0.8566 1
N N3 4 0.0000 0.2852 0.4246 1
] | 4.415 | 0.287 | 0.6421 | 0.2024 |
MP | BaNaCr2F9 | data_[Ba4Na4Cr8F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5409]
_cell_length_b [17.6753]
_cell_length_c [9.1645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNaCr2F9]
_chemical_formula_sum '[Ba4 Na4 Cr8 F36]'
_cell_volume [729.1846]
_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 0.3442 0.2150 0.5685 1
Na Na1 4 0.4359 0.5402 0.1888 1
Cr Cr2 4 0.0083 0.0801 0.7744 1
Cr Cr3 4 0.1900 0.6216 0.4101 1
F F4 4 0.0016 0.5317 0.2543 1
F F5 4 0.0089 0.6874 0.7140 1
F F6 4 0.1701 0.0819 0.6390 1
F F7 4 0.1776 0.5677 0.5950 1
F F8 4 0.1967 0.1635 0.1983 1
F F9 4 0.2116 0.6646 0.2258 1
F F10 4 0.3803 0.7080 0.5620 1
F F11 4 0.3884 0.5825 0.9402 1
F F12 4 0.4154 0.0757 0.0020 1
] | 3.582 | 0.0 | 0.5908 | 0.0 |
MP | CaH2(CO2)2 | data_[Ca8H16C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.3827]
_cell_length_b [13.7247]
_cell_length_c [10.2676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaH2(CO2)2]
_chemical_formula_sum '[Ca8 H16 C16 O32]'
_cell_volume [899.4514]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0301 0.1070 0.1347 1
H H1 8 0.0256 0.7085 0.6556 1
H H2 8 0.0373 0.1063 0.6028 1
C C3 8 0.1309 0.2350 0.8749 1
C C4 8 0.1571 0.0483 0.6133 1
O O5 8 0.1341 0.5157 0.2015 1
O O6 8 0.1874 0.5477 0.5363 1
O O7 8 0.2111 0.2000 0.9770 1
O O8 8 0.2161 0.2003 0.3024 1
] | 4.679 | 0.128 | 0.6566 | 0.112 |
MP | TePbO3 | data_[Te24Pb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.2553]
_cell_length_b [4.6655]
_cell_length_c [18.5288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TePbO3]
_chemical_formula_sum '[Te24 Pb24 O72]'
_cell_volume [2249.5434]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.0479 0.2335 0.3706 1
Te Te1 8 0.0698 0.2545 0.7077 1
Te Te2 8 0.2085 0.3073 0.5941 1
Pb Pb3 8 0.0654 0.2221 0.0463 1
Pb Pb4 8 0.1601 0.2470 0.9114 1
Pb Pb5 8 0.1843 0.2065 0.2345 1
O O6 8 0.0220 0.1870 0.4554 1
O O7 8 0.0562 0.3630 0.8707 1
O O8 8 0.0650 0.3440 0.1911 1
O O9 8 0.0946 0.1764 0.6239 1
O O10 8 0.1178 0.1652 0.4266 1
O O11 8 0.1366 0.2315 0.7806 1
O O12 8 0.1849 0.3127 0.0992 1
O O13 8 0.2214 0.1292 0.3975 1
O O14 8 0.2221 0.2223 0.6999 1
] | 3.21 | 0.0 | 0.5644 | 0.0 |
MP | K2NaTlO3 | data_[K8Na4Tl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5214]
_cell_length_b [7.0262]
_cell_length_c [12.1174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2NaTlO3]
_chemical_formula_sum '[K8 Na4 Tl4 O12]'
_cell_volume [552.8994]
_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 0.0695 0.6403 0.1419 1
K K1 4 0.4215 0.1663 0.8527 1
Na Na2 4 0.3591 0.6251 0.9134 1
Tl Tl3 4 0.1475 0.1260 0.0906 1
O O4 4 0.1940 0.5997 0.4579 1
O O5 4 0.2451 0.5066 0.7447 1
O O6 4 0.2840 0.1183 0.5354 1
] | 1.262 | 0.0 | 0.3589 | 0.0 |
MP | ZrSnPd | data_[Zr4Sn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4054]
_cell_length_b [6.4054]
_cell_length_c [6.4054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrSnPd]
_chemical_formula_sum '[Zr4 Sn4 Pd4]'
_cell_volume [262.8064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
] | 0.125 | 0.0 | 0.0763 | 0.0 |
MP | Na2SnO2 | data_[Na8Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2659]
_cell_length_b [6.6971]
_cell_length_c [9.7606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2SnO2]
_chemical_formula_sum '[Na8 Sn4 O8]'
_cell_volume [344.2224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0069 0.6204 0.4267 1
Na Na1 4 0.0090 0.1370 0.7544 1
Sn Sn2 4 0.0036 0.0983 0.4284 1
O O3 4 0.0185 0.8907 0.5809 1
O O4 4 0.1103 0.3389 0.5555 1
] | 2.412 | 0.039 | 0.4973 | 0.0447 |
MP | K2Pd3Se4 | data_[K16Pd24Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.4310]
_cell_length_b [11.2186]
_cell_length_c [26.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Pd3Se4]
_chemical_formula_sum '[K16 Pd24 Se32]'
_cell_volume [1944.3627]
_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 16 0.0000 0.0000 0.4266 1
Pd Pd1 16 0.0000 0.0000 0.2491 1
Pd Pd2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0057 0.1664 0.9387 1
] | 0.764 | 0.0 | 0.2683 | 0.0 |
MP | KMnF3 | data_[K1Mn1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2603]
_cell_length_b [4.2603]
_cell_length_c [4.2603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KMnF3]
_chemical_formula_sum '[K1 Mn1 F3]'
_cell_volume [77.3254]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.0000 0.5000 1
] | 2.656 | 0.002 | 0.5196 | 0.0042 |
MP | CdH8C2S2(BrN2)2 | data_[Cd4H32C8S8Br8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1726]
_cell_length_b [13.8107]
_cell_length_c [6.1216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdH8C2S2(BrN2)2]
_chemical_formula_sum '[Cd4 H32 C8 S8 Br8 N16]'
_cell_volume [1113.6561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1550 0.2500 0.7177 1
H H1 8 0.1043 0.6169 0.8909 1
H H2 8 0.1231 0.6516 0.6183 1
H H3 8 0.1380 0.0815 0.3979 1
H H4 8 0.1421 0.5436 0.3510 1
C C5 8 0.1200 0.5056 0.6695 1
S S6 8 0.1044 0.0824 0.8662 1
Br Br7 4 0.1225 0.2500 0.2863 1
Br Br8 4 0.1387 0.7500 0.2448 1
N N9 8 0.1163 0.5981 0.7323 1
N N10 8 0.1356 0.0126 0.4579 1
] | 3.353 | 0.042 | 0.5748 | 0.0474 |
MP | La2O3 | data_[La32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.4019]
_cell_length_b [11.4019]
_cell_length_c [11.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La32 O48]'
_cell_volume [1482.2685]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 24 0.0000 0.2500 0.4710 1
La La1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1108 0.1481 0.6214 1
] | 3.301 | 0.002 | 0.5711 | 0.0042 |
MP | VClO | data_[V2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.3839]
_cell_length_b [3.8479]
_cell_length_c [8.6157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [VClO]
_chemical_formula_sum '[V2 Cl2 O2]'
_cell_volume [112.1870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.6075 1
Cl Cl1 2 0.0000 0.5000 0.1925 1
O O2 2 0.0000 0.5000 0.5414 1
] | 1.674 | 0.0 | 0.4166 | 0.0 |
MP | La2I5 | data_[La4I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2397]
_cell_length_b [4.4371]
_cell_length_c [14.9963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La2I5]
_chemical_formula_sum '[La4 I10]'
_cell_volume [613.8949]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0949 0.7500 0.1540 1
La La1 2 0.4172 0.2500 0.3435 1
I I2 2 0.0589 0.2500 0.3125 1
I I3 2 0.1397 0.7500 0.9291 1
I I4 2 0.3145 0.7500 0.4872 1
I I5 2 0.3470 0.2500 0.1253 1
I I6 2 0.3589 0.2500 0.7191 1
] | 0.172 | 0.0 | 0.0968 | 0.0 |
MP | Na5Zr2F13 | data_[Na10Zr4F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7796]
_cell_length_b [5.5851]
_cell_length_c [8.5729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5Zr2F13]
_chemical_formula_sum '[Na10 Zr4 F26]'
_cell_volume [559.4713]
_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 0.1630 0.5000 0.9292 1
Na Na1 4 0.2224 0.0000 0.6538 1
Na Na2 2 0.0000 0.5000 0.5000 1
Zr Zr3 4 0.0732 0.0000 0.2438 1
F F4 8 0.0616 0.2383 0.7511 1
F F5 8 0.1332 0.2258 0.4297 1
F F6 8 0.1818 0.2373 0.1435 1
F F7 2 0.0000 0.0000 0.0000 1
] | 6.104 | 0.0 | 0.7234 | 0.0 |
MP | Li4Cr3Co(PO4)4 | data_[Li4Cr3Co1P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7721]
_cell_length_b [6.2758]
_cell_length_c [10.2365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Cr3Co(PO4)4]
_chemical_formula_sum '[Li4 Cr3 Co1 P4 O16]'
_cell_volume [306.5620]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0048 0.2520 0.0002 1
Li Li1 2 0.4977 0.2533 0.4984 1
Cr Cr2 1 0.4553 0.5000 0.7838 1
Cr Cr3 1 0.5455 0.0000 0.2181 1
Cr Cr4 1 0.9506 0.0000 0.7156 1
Co Co5 1 0.0205 0.5000 0.2785 1
P P6 1 0.0828 0.0000 0.4054 1
P P7 1 0.4194 0.0000 0.9057 1
P P8 1 0.5837 0.5000 0.0939 1
P P9 1 0.9161 0.5000 0.5942 1
O O10 2 0.2140 0.2012 0.3391 1
O O11 2 0.2859 0.1986 0.8387 1
O O12 2 0.7216 0.3043 0.1639 1
O O13 2 0.7851 0.3025 0.6628 1
O O14 1 0.1941 0.0000 0.5495 1
O O15 1 0.2405 0.5000 0.6013 1
O O16 1 0.2598 0.5000 0.0977 1
O O17 1 0.3105 0.0000 0.0488 1
O O18 1 0.7006 0.5000 0.9516 1
O O19 1 0.7440 0.0000 0.8990 1
O O20 1 0.7585 0.0000 0.3996 1
O O21 1 0.7997 0.5000 0.4509 1
] | 0.657 | 0.037 | 0.2444 | 0.0429 |
MP | KTlF3 | data_[K8Tl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5835]
_cell_length_b [9.5835]
_cell_length_c [9.5835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KTlF3]
_chemical_formula_sum '[K8 Tl8 F24]'
_cell_volume [880.1885]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2297 1
] | 1.965 | 0.054 | 0.4513 | 0.0577 |
MP | Hg2IO | data_[Hg16I8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.9367]
_cell_length_b [7.1785]
_cell_length_c [7.0382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2IO]
_chemical_formula_sum '[Hg16 I8 O8]'
_cell_volume [890.7037]
_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 0.0742 0.1677 0.2777 1
Hg Hg1 8 0.2451 0.0966 0.7126 1
I I2 8 0.1161 0.3337 0.8244 1
O O3 8 0.1970 0.1436 0.3415 1
] | 0.919 | 0.0 | 0.2998 | 0.0 |
MP | LiHo(PO3)4 | data_[Li4Ho4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4050]
_cell_length_b [7.1178]
_cell_length_c [9.6515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiHo(PO3)4]
_chemical_formula_sum '[Li4 Ho4 P16 O48]'
_cell_volume [911.8752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2938 0.7500 1
Ho Ho1 4 0.0000 0.2030 0.2500 1
P P2 8 0.1369 0.5510 0.6160 1
P P3 8 0.1457 0.1497 0.6940 1
O O4 8 0.0659 0.4973 0.9282 1
O O5 8 0.0713 0.0821 0.7260 1
O O6 8 0.1116 0.2872 0.1841 1
O O7 8 0.1258 0.1171 0.5232 1
O O8 8 0.1561 0.3730 0.7341 1
O O9 8 0.2451 0.4215 0.1509 1
] | 6.005 | 0.003 | 0.7193 | 0.0058 |
MP | Na4PH5Se3O16 | data_[Na4P1H5Se3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1957]
_cell_length_b [7.1988]
_cell_length_c [7.2281]
_cell_angle_alpha [85.2105]
_cell_angle_beta [80.0797]
_cell_angle_gamma [79.9461]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4PH5Se3O16]
_chemical_formula_sum '[Na4 P1 H5 Se3 O16]'
_cell_volume [362.6018]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1514 0.6530 0.3449 1
Na Na1 1 0.2125 0.9774 0.8243 1
Na Na2 1 0.7962 0.0452 0.1670 1
Na Na3 1 0.8593 0.3508 0.6830 1
P P4 1 0.2783 0.4491 0.7907 1
H H5 1 0.0655 0.6221 0.9970 1
H H6 1 0.4664 0.5092 0.5238 1
H H7 1 0.4706 0.2831 0.9670 1
H H8 1 0.5214 0.7247 0.0388 1
H H9 1 0.5279 0.0022 0.5049 1
Se Se10 1 0.2547 0.1178 0.2976 1
Se Se11 1 0.7251 0.5302 0.2079 1
Se Se12 1 0.7506 0.8784 0.7078 1
O O13 1 0.1063 0.3148 0.3594 1
O O14 1 0.1417 0.9756 0.1990 1
O O15 1 0.1441 0.3096 0.8100 1
O O16 1 0.1958 0.6239 0.9200 1
O O17 1 0.3266 0.5443 0.5881 1
O O18 1 0.3346 0.9984 0.4894 1
O O19 1 0.4525 0.1618 0.1524 1
O O20 1 0.4815 0.3610 0.8400 1
O O21 1 0.5021 0.6605 0.1714 1
O O22 1 0.5484 0.8356 0.8418 1
O O23 1 0.6715 0.4541 0.4305 1
O O24 1 0.6769 0.0083 0.5104 1
O O25 1 0.7917 0.3633 0.0593 1
O O26 1 0.8619 0.0192 0.8068 1
O O27 1 0.8772 0.6860 0.1701 1
O O28 1 0.8967 0.6864 0.6363 1
] | 3.261 | 0.007 | 0.5681 | 0.0115 |
MP | TcBi3O8 | data_[Tc8Bi24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.7208]
_cell_length_b [11.7208]
_cell_length_c [11.7208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [TcBi3O8]
_chemical_formula_sum '[Tc8 Bi24 O64]'
_cell_volume [1610.1524]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tc Tc0 4 0.1137 0.8863 0.3863 1
Tc Tc1 4 0.1191 0.1191 0.1191 1
Bi Bi2 12 0.1116 0.8530 0.8583 1
Bi Bi3 12 0.1162 0.1536 0.6348 1
O O4 12 0.0026 0.2561 0.7700 1
O O5 12 0.0032 0.2589 0.5291 1
O O6 12 0.0534 0.1427 0.2505 1
O O7 12 0.0556 0.8796 0.2500 1
O O8 4 0.0268 0.9732 0.4732 1
O O9 4 0.0328 0.0328 0.0328 1
O O10 4 0.2157 0.7157 0.7843 1
O O11 4 0.2279 0.2721 0.7279 1
] | 2.049 | 0.0 | 0.4605 | 0.0 |
MP | Nd2SiSeO4 | data_[Nd8Si4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.2512]
_cell_length_b [7.2396]
_cell_length_c [11.1286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Nd2SiSeO4]
_chemical_formula_sum '[Nd8 Si4 Se4 O16]'
_cell_volume [503.6383]
_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 0.1306 0.0347 0.7500 1
Nd Nd1 4 0.3905 0.7500 0.0000 1
Si Si2 4 0.1143 0.2500 0.0000 1
Se Se3 4 0.4266 0.1165 0.2500 1
O O4 8 0.0471 0.7345 0.1177 1
O O5 8 0.2720 0.0746 0.5322 1
] | 2.601 | 0.0 | 0.5147 | 0.0 |
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