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 | CsNbO3 | data_[Cs1Nb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1709]
_cell_length_b [4.1709]
_cell_length_c [4.1709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsNbO3]
_chemical_formula_sum '[Cs1 Nb1 O3]'
_cell_volume [72.5597]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Nb Nb1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.276 | 0.251 | 0.361 | 0.1839 |
MP | AgI | data_[Ag4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.8486]
_cell_length_b [4.8486]
_cell_length_c [14.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag4 I4]'
_cell_volume [294.9544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.2685 1
Ag Ag1 2 0.3333 0.6667 0.9703 1
I I2 2 0.0000 0.0000 0.0063 1
I I3 2 0.3333 0.6667 0.7550 1
] | 1.376 | 0.0 | 0.3761 | 0.0 |
MP | ZnGeO3 | data_[Zn6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.0937]
_cell_length_b [5.0937]
_cell_length_c [13.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [ZnGeO3]
_chemical_formula_sum '[Zn6 Ge6 O18]'
_cell_volume [298.0183]
_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
[
Zn Zn0 6 0.0000 0.0000 0.2775 1
Ge Ge1 6 0.0000 0.0000 0.0011 1
O O2 18 0.0536 0.7080 0.5729 1
] | 1.385 | 0.131 | 0.3774 | 0.114 |
MP | CsMg30BO32 | data_[Cs1Mg30B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5992]
_cell_length_b [8.5992]
_cell_length_c [8.7121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsMg30BO32]
_chemical_formula_sum '[Cs1 Mg30 B1 O32]'
_cell_volume [644.2355]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2541 0.2554 1
Mg Mg2 8 0.2553 0.5000 0.2519 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 4 0.2567 0.2567 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
B B9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2506 0.2506 0.2475 1
O O11 4 0.0000 0.2578 0.5000 1
O O12 4 0.0000 0.2874 0.0000 1
O O13 4 0.0000 0.5000 0.2517 1
O O14 4 0.2518 0.5000 0.5000 1
O O15 4 0.2996 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2850 1
O O17 2 0.5000 0.5000 0.2566 1
] | 2.95 | 0.208 | 0.5442 | 0.1606 |
MP | BaYF5 | data_[Ba4Y4F20]
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 [5.6245]
_cell_length_b [9.8056]
_cell_length_c [8.3439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaYF5]
_chemical_formula_sum '[Ba4 Y4 F20]'
_cell_volume [459.6235]
_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 2 0.0007 0.5684 0.2568 1
Ba Ba1 2 0.4981 0.3005 0.9941 1
Y Y2 2 0.0045 0.0618 0.2620 1
Y Y3 2 0.4678 0.3177 0.4592 1
F F4 2 0.0997 0.3454 0.8189 1
F F5 2 0.1438 0.1883 0.4903 1
F F6 2 0.1742 0.2895 0.2192 1
F F7 2 0.1890 0.5962 0.9803 1
F F8 2 0.2290 0.4827 0.5260 1
F F9 2 0.2399 0.9397 0.4314 1
F F10 2 0.2825 0.0349 0.0804 1
F F11 2 0.3177 0.6971 0.7041 1
F F12 2 0.4245 0.7207 0.3099 1
F F13 2 0.4369 0.9558 0.7466 1
] | 6.76 | 0.062 | 0.7494 | 0.0643 |
MP | SNCl | data_[S6N6Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9424]
_cell_length_b [11.7586]
_cell_length_c [6.5159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SNCl]
_chemical_formula_sum '[S6 N6 Cl6]'
_cell_volume [450.1118]
_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
[
S S0 4 0.0340 0.1285 0.2175 1
S S1 2 0.1216 0.7500 0.1557 1
N N2 4 0.0364 0.6355 0.0308 1
N N3 2 0.1027 0.2500 0.3225 1
Cl Cl4 4 0.2811 0.5844 0.6675 1
Cl Cl5 2 0.4844 0.7500 0.1628 1
] | 2.696 | 0.267 | 0.5231 | 0.1922 |
MP | CoH2(CO2)2 | data_[Co12H24C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4139]
_cell_length_b [9.9868]
_cell_length_c [18.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH2(CO2)2]
_chemical_formula_sum '[Co12 H24 C24 O48]'
_cell_volume [1678.6146]
_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
[
Co Co0 4 0.3772 0.0792 0.1333 1
Co Co1 4 0.4306 0.1117 0.6896 1
Co Co2 2 0.0000 0.0000 0.0000 1
Co Co3 2 0.5000 0.0000 0.0000 1
H H4 4 0.0055 0.2043 0.5032 1
H H5 4 0.2008 0.0330 0.7277 1
H H6 4 0.2367 0.6650 0.4255 1
H H7 4 0.2524 0.7042 0.7367 1
H H8 4 0.4813 0.1045 0.5397 1
H H9 4 0.4914 0.7450 0.6284 1
C C10 4 0.1247 0.2222 0.5515 1
C C11 4 0.2273 0.6035 0.4715 1
C C12 4 0.2302 0.6311 0.6845 1
C C13 4 0.3102 0.0109 0.7912 1
C C14 4 0.4714 0.2131 0.5473 1
C C15 4 0.4997 0.1711 0.3294 1
O O16 4 0.0990 0.6037 0.6223 1
O O17 4 0.1152 0.6146 0.4681 1
O O18 4 0.1654 0.1544 0.0608 1
O O19 4 0.2065 0.1231 0.5921 1
O O20 4 0.3225 0.5065 0.3627 1
O O21 4 0.3381 0.5264 0.5254 1
O O22 4 0.3438 0.5838 0.6945 1
O O23 4 0.4149 0.0056 0.7835 1
O O24 4 0.4370 0.1983 0.2452 1
O O25 4 0.4500 0.5592 0.1328 1
O O26 4 0.4547 0.2451 0.6082 1
O O27 4 0.4781 0.2077 0.9970 1
] | 2.184 | 0.163 | 0.4748 | 0.1342 |
MP | Nd2HgO4 | data_[Nd8Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0261]
_cell_length_b [3.8437]
_cell_length_c [10.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2HgO4]
_chemical_formula_sum '[Nd8 Hg4 O16]'
_cell_volume [478.4547]
_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 0.1198 0.5000 0.4598 1
Nd Nd1 4 0.1587 0.0000 0.7984 1
Hg Hg2 4 0.1150 0.0000 0.1614 1
O O3 4 0.0365 0.0000 0.2789 1
O O4 4 0.0804 0.5000 0.6538 1
O O5 4 0.2040 0.0000 0.0580 1
O O6 4 0.2283 0.0000 0.6105 1
] | 2.21 | 0.0 | 0.4774 | 0.0 |
MP | KNa(BH4)2 | data_[K3Na3B6H24]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5988]
_cell_length_b [4.5988]
_cell_length_c [20.9687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KNa(BH4)2]
_chemical_formula_sum '[K3 Na3 B6 H24]'
_cell_volume [384.0469]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Na Na1 3 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.2613 1
H H3 18 0.0428 0.5214 0.4254 1
H H4 6 0.0000 0.0000 0.3197 1
] | 6.352 | 0.002 | 0.7335 | 0.0042 |
MP | H4NClO4 | data_[H16N4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0636]
_cell_length_b [6.0124]
_cell_length_c [7.3656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4NClO4]
_chemical_formula_sum '[H16 N4 Cl4 O16]'
_cell_volume [401.3741]
_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 8 0.1238 0.6106 0.1336 1
H H1 4 0.1906 0.7500 0.3135 1
H H2 4 0.2156 0.2500 0.6154 1
N N3 4 0.1813 0.7500 0.1733 1
Cl Cl4 4 0.0747 0.7500 0.6929 1
O O5 8 0.0783 0.5517 0.8081 1
O O6 4 0.0586 0.2500 0.4162 1
O O7 4 0.2054 0.7500 0.5751 1
] | 5.356 | 0.374 | 0.6904 | 0.2433 |
MP | KNbO3 | data_[K1Nb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0287]
_cell_length_b [4.0287]
_cell_length_c [4.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KNbO3]
_chemical_formula_sum '[K1 Nb1 O3]'
_cell_volume [68.4707]
_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 0.5052 1
Nb Nb1 1 0.0000 0.0000 0.0217 1
O O2 2 0.0000 0.5000 0.9726 1
O O3 1 0.0000 0.0000 0.4627 1
] | 1.476 | 0.001 | 0.3903 | 0.0024 |
MP | Na2MnGaF7 | data_[Na12Mn6Ga6F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.5185]
_cell_length_b [7.5185]
_cell_length_c [18.4342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Na2MnGaF7]
_chemical_formula_sum '[Na12 Mn6 Ga6 F42]'
_cell_volume [902.4473]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.1135 0.6191 0.9988 1
Na Na1 3 0.0000 0.8446 0.1667 1
Na Na2 3 0.0000 0.8602 0.6667 1
Mn Mn3 6 0.1640 0.6595 0.5045 1
Ga Ga4 3 0.0000 0.3151 0.6667 1
Ga Ga5 3 0.0000 0.3347 0.1667 1
F F6 6 0.0477 0.4270 0.8776 1
F F7 6 0.0520 0.8130 0.8065 1
F F8 6 0.0575 0.8575 0.2823 1
F F9 6 0.0743 0.3722 0.2686 1
F F10 6 0.1399 0.5743 0.6154 1
F F11 6 0.1881 0.6167 0.1422 1
F F12 6 0.1987 0.7701 0.3970 1
] | 2.714 | 0.002 | 0.5246 | 0.0042 |
MP | Se2S2O7 | data_[Se8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7647]
_cell_length_b [5.8532]
_cell_length_c [17.6594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Se2S2O7]
_chemical_formula_sum '[Se8 S8 O28]'
_cell_volume [756.3859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 4 0.0784 0.7149 0.0620 1
Se Se1 4 0.2035 0.0376 0.4920 1
S S2 4 0.2169 0.1566 0.2470 1
S S3 4 0.4002 0.0532 0.8848 1
O O4 4 0.0961 0.0774 0.2892 1
O O5 4 0.1269 0.2083 0.1622 1
O O6 4 0.2532 0.0840 0.9190 1
O O7 4 0.2986 0.0970 0.7844 1
O O8 4 0.3696 0.5018 0.7578 1
O O9 4 0.4575 0.7278 0.5893 1
O O10 4 0.4611 0.6795 0.3855 1
] | 0.016 | 0.064 | 0.0153 | 0.0659 |
MP | Mn3(P2O7)2 | data_[Mn6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2134]
_cell_length_b [8.2163]
_cell_length_c [9.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3(P2O7)2]
_chemical_formula_sum '[Mn6 P8 O28]'
_cell_volume [530.8247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1941 0.1311 0.0252 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
P P2 4 0.1073 0.7142 0.3010 1
P P3 4 0.4015 0.0395 0.7935 1
O O4 4 0.0085 0.2189 0.3704 1
O O5 4 0.0192 0.5886 0.3837 1
O O6 4 0.1392 0.6226 0.8757 1
O O7 4 0.2840 0.1087 0.6394 1
O O8 4 0.3153 0.6403 0.3072 1
O O9 4 0.3758 0.1463 0.9182 1
O O10 4 0.3804 0.5069 0.6823 1
] | 0.07 | 0.019 | 0.0489 | 0.0254 |
MP | Rb2PrCl5 | data_[Rb8Pr4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4721]
_cell_length_b [9.0228]
_cell_length_c [8.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2PrCl5]
_chemical_formula_sum '[Rb8 Pr4 Cl20]'
_cell_volume [1020.0773]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1708 0.0062 0.9423 1
Pr Pr1 4 0.0049 0.2500 0.4285 1
Cl Cl2 8 0.0708 0.5422 0.3381 1
Cl Cl3 4 0.0104 0.2500 0.0932 1
Cl Cl4 4 0.1771 0.2500 0.6150 1
Cl Cl5 4 0.1970 0.7500 0.6524 1
] | 4.869 | 0.0 | 0.6665 | 0.0 |
MP | K3GaF6 | data_[K12Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8767]
_cell_length_b [8.8767]
_cell_length_c [8.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3GaF6]
_chemical_formula_sum '[K12 Ga4 F24]'
_cell_volume [699.4439]
_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
Ga Ga2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2165 1
] | 5.79 | 0.0 | 0.7101 | 0.0 |
MP | Na4Ca7MnSi12(HO9)4 | data_[Na4Ca7Mn1Si12H4O36]
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
Mn 1.5500 1.4000 0.6483
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 [P1]
_cell_length_a [7.0676]
_cell_length_b [8.0475]
_cell_length_c [14.1524]
_cell_angle_alpha [95.0310]
_cell_angle_beta [90.7208]
_cell_angle_gamma [102.4877]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Ca7MnSi12(HO9)4]
_chemical_formula_sum '[Na4 Ca7 Mn1 Si12 H4 O36]'
_cell_volume [782.4559]
_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 0.2510 0.5520 0.1704 1
Na Na1 1 0.2527 0.5510 0.6711 1
Na Na2 1 0.7472 0.4489 0.8291 1
Na Na3 1 0.7472 0.4490 0.3289 1
Ca Ca4 1 0.0844 0.8484 0.5701 1
Ca Ca5 1 0.4051 0.1462 0.9289 1
Ca Ca6 1 0.4062 0.1473 0.4281 1
Ca Ca7 1 0.5938 0.8528 0.5718 1
Ca Ca8 1 0.5950 0.8530 0.0718 1
Ca Ca9 1 0.9157 0.1515 0.4298 1
Ca Ca10 1 0.9164 0.1506 0.9306 1
Mn Mn11 1 0.0845 0.8462 0.0711 1
Si Si12 1 0.0456 0.7865 0.8277 1
Si Si13 1 0.0458 0.7874 0.3243 1
Si Si14 1 0.2602 0.5513 0.9283 1
Si Si15 1 0.2625 0.5498 0.4273 1
Si Si16 1 0.4029 0.2195 0.1678 1
Si Si17 1 0.4036 0.2199 0.6684 1
Si Si18 1 0.5962 0.7801 0.3317 1
Si Si19 1 0.5963 0.7803 0.8320 1
Si Si20 1 0.7373 0.4506 0.5724 1
Si Si21 1 0.7406 0.4524 0.0725 1
Si Si22 1 0.9540 0.2132 0.6737 1
Si Si23 1 0.9557 0.2107 0.1733 1
H H24 1 0.3522 0.8304 0.7338 1
H H25 1 0.3524 0.8307 0.2325 1
H H26 1 0.6475 0.1696 0.7665 1
H H27 1 0.6476 0.1697 0.2662 1
O O28 1 0.0900 0.6026 0.8593 1
O O29 1 0.0918 0.6055 0.3594 1
O O30 1 0.1028 0.9371 0.9145 1
O O31 1 0.1043 0.9402 0.4098 1
O O32 1 0.1505 0.8244 0.2244 1
O O33 1 0.1539 0.8258 0.7292 1
O O34 1 0.1924 0.2635 0.6940 1
O O35 1 0.1934 0.2651 0.1944 1
O O36 1 0.2099 0.3469 0.4370 1
O O37 1 0.2106 0.3483 0.9380 1
O O38 1 0.2848 0.6760 0.0275 1
O O39 1 0.2926 0.6706 0.5271 1
O O40 1 0.3837 0.0613 0.0866 1
O O41 1 0.3885 0.0637 0.5864 1
O O42 1 0.4659 0.5997 0.8671 1
O O43 1 0.4666 0.5985 0.3656 1
O O44 1 0.4974 0.8087 0.2296 1
O O45 1 0.4981 0.8084 0.7297 1
O O46 1 0.5016 0.1912 0.7705 1
O O47 1 0.5017 0.1913 0.2700 1
O O48 1 0.5335 0.4015 0.6345 1
O O49 1 0.5346 0.4017 0.1337 1
O O50 1 0.6114 0.9363 0.4135 1
O O51 1 0.6115 0.9368 0.9136 1
O O52 1 0.7071 0.3294 0.4728 1
O O53 1 0.7077 0.3306 0.9730 1
O O54 1 0.7899 0.6535 0.5630 1
O O55 1 0.7997 0.6567 0.0637 1
O O56 1 0.8070 0.7363 0.3058 1
O O57 1 0.8074 0.7367 0.8062 1
O O58 1 0.8458 0.1748 0.2716 1
O O59 1 0.8461 0.1755 0.7721 1
O O60 1 0.8965 0.0595 0.5887 1
O O61 1 0.9029 0.0545 0.0891 1
O O62 1 0.9093 0.3957 0.6395 1
O O63 1 0.9093 0.3929 0.1392 1
] | 4.134 | 0.0 | 0.6259 | 0.0 |
MP | Ti4S8Cl6O | data_[Ti16S32Cl24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6597]
_cell_length_b [17.1155]
_cell_length_c [13.3867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4S8Cl6O]
_chemical_formula_sum '[Ti16 S32 Cl24 O4]'
_cell_volume [2111.7250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0507 0.1846 0.1488 1
Ti Ti1 8 0.1715 0.0360 0.2868 1
S S2 8 0.0107 0.9416 0.1761 1
S S3 8 0.1086 0.2790 0.2891 1
S S4 8 0.1994 0.3489 0.7660 1
S S5 8 0.2050 0.0710 0.1208 1
Cl Cl6 8 0.0552 0.2538 0.0087 1
Cl Cl7 8 0.1290 0.4675 0.1381 1
Cl Cl8 8 0.1766 0.1089 0.4536 1
O O9 4 0.0000 0.1103 0.2500 1
] | 1.597 | 0.0 | 0.4067 | 0.0 |
MP | ReO3F | data_[Re6O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.9613]
_cell_length_b [6.3230]
_cell_length_c [10.9213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ReO3F]
_chemical_formula_sum '[Re6 O18 F6]'
_cell_volume [480.7119]
_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
[
Re Re0 4 0.3347 0.2783 0.3568 1
Re Re1 2 0.0000 0.0389 0.7500 1
O O2 4 0.1414 0.2058 0.6664 1
O O3 4 0.1673 0.0420 0.3816 1
O O4 4 0.1941 0.4873 0.3991 1
O O5 4 0.4789 0.2372 0.4817 1
O O6 2 0.5000 0.4340 0.2500 1
F F7 4 0.1663 0.2329 0.1901 1
F F8 2 0.5000 0.0520 0.2500 1
] | 3.009 | 0.0 | 0.5489 | 0.0 |
MP | CoO2 | data_[Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [10.6161]
_cell_length_b [2.8211]
_cell_length_c [4.9292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [CoO2]
_chemical_formula_sum '[Co4 O8]'
_cell_volume [147.6217]
_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 0.2520 0.2500 0.8022 1
O O1 8 0.1636 0.2500 0.1346 1
] | 1.126 | 0.006 | 0.3369 | 0.0101 |
MP | Sb3AsS6 | data_[Sb6As2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.7999]
_cell_length_b [11.1521]
_cell_length_c [12.0368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Sb3AsS6]
_chemical_formula_sum '[Sb6 As2 S12]'
_cell_volume [510.0830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0000 0.2780 0.3573 1
Sb Sb1 2 0.5000 0.2145 0.6396 1
Sb Sb2 2 0.5000 0.4154 0.9631 1
As As3 2 0.0000 0.0689 0.0484 1
S S4 2 0.0000 0.0539 0.7015 1
S S5 2 0.0000 0.3005 0.8732 1
S S6 2 0.0000 0.3692 0.5455 1
S S7 2 0.5000 0.1167 0.4545 1
S S8 2 0.5000 0.1838 0.1167 1
S S9 2 0.5000 0.4369 0.3001 1
] | 0.963 | 0.018 | 0.3081 | 0.0243 |
MP | CaGeO3 | data_[Ca32Ge32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.6754]
_cell_length_b [12.6754]
_cell_length_c [12.5199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CaGeO3]
_chemical_formula_sum '[Ca32 Ge32 O96]'
_cell_volume [2011.5186]
_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
[
Ca Ca0 16 0.1245 0.2540 0.3723 1
Ca Ca1 8 0.0000 0.0000 0.2479 1
Ca Ca2 8 0.0000 0.2500 0.1250 1
Ge Ge3 16 0.1264 0.2649 0.8685 1
Ge Ge4 8 0.0000 0.2500 0.6250 1
Ge Ge5 4 0.0000 0.0000 0.0000 1
Ge Ge6 4 0.0000 0.0000 0.5000 1
O O7 16 0.0299 0.3158 0.9544 1
O O8 16 0.0409 0.8975 0.5912 1
O O9 16 0.0417 0.7065 0.4851 1
O O10 16 0.0670 0.5835 0.1578 1
O O11 16 0.1395 0.2243 0.5683 1
O O12 16 0.1716 0.2882 0.1746 1
] | 2.661 | 0.014 | 0.52 | 0.0199 |
MP | Tb2O3 | data_[Tb32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.7441]
_cell_length_b [10.7441]
_cell_length_c [10.7441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Tb2O3]
_chemical_formula_sum '[Tb32 O48]'
_cell_volume [1240.2567]
_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
[
Tb Tb0 24 0.0000 0.2500 0.4678 1
Tb Tb1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1090 0.1511 0.6206 1
] | 3.901 | 0.0 | 0.6116 | 0.0 |
MP | VNCl4 | data_[V2N2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9975]
_cell_length_b [7.6736]
_cell_length_c [8.2196]
_cell_angle_alpha [108.1373]
_cell_angle_beta [93.8905]
_cell_angle_gamma [112.8322]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VNCl4]
_chemical_formula_sum '[V2 N2 Cl8]'
_cell_volume [323.5453]
_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 0.2585 0.4962 0.1430 1
N N1 2 0.0875 0.3516 0.2417 1
Cl Cl2 2 0.0391 0.7007 0.1418 1
Cl Cl3 2 0.0821 0.7981 0.6731 1
Cl Cl4 2 0.4676 0.2508 0.6245 1
Cl Cl5 2 0.4708 0.3068 0.0463 1
] | 1.242 | 0.214 | 0.3557 | 0.1639 |
MP | Ca5Zr2N6 | data_[Ca20Zr8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8683]
_cell_length_b [6.9454]
_cell_length_c [13.4629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5Zr2N6]
_chemical_formula_sum '[Ca20 Zr8 N24]'
_cell_volume [960.3993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0212 0.2453 0.0289 1
Ca Ca1 8 0.1665 0.1624 0.7132 1
Ca Ca2 4 0.0000 0.4154 0.2500 1
Zr Zr3 8 0.2236 0.0616 0.4369 1
N N4 8 0.0401 0.0544 0.8928 1
N N5 8 0.1498 0.4898 0.1467 1
N N6 8 0.1901 0.3538 0.4026 1
] | 1.166 | 0.211 | 0.3435 | 0.1623 |
MP | Y4CdMo3O16 | data_[Y16Cd4Mo12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [10.8602]
_cell_length_b [10.8602]
_cell_length_c [10.8602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Y4CdMo3O16]
_chemical_formula_sum '[Y16 Cd4 Mo12 O64]'
_cell_volume [1280.8909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 12 0.0000 0.0000 0.2359 1
Y Y1 4 0.2500 0.2500 0.7500 1
Cd Cd2 4 0.2500 0.2500 0.2500 1
Mo Mo3 12 0.0000 0.2513 0.5000 1
O O4 24 0.0762 0.1576 0.3876 1
O O5 24 0.0815 0.3793 0.8350 1
O O6 8 0.1291 0.1291 0.8709 1
O O7 8 0.1300 0.1300 0.1300 1
] | 2.777 | 0.016 | 0.53 | 0.0221 |
MP | SiCCl3 | data_[Si12C12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2012]
_cell_length_b [14.8156]
_cell_length_c [9.6535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiCCl3]
_chemical_formula_sum '[Si12 C12 Cl36]'
_cell_volume [1721.4101]
_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 8 0.2056 0.3873 0.2433 1
Si Si1 4 0.1051 0.0000 0.3138 1
C C2 4 0.0597 0.0000 0.4924 1
C C3 4 0.1439 0.0000 0.5984 1
C C4 4 0.2323 0.0000 0.6962 1
Cl Cl5 8 0.0463 0.1114 0.2015 1
Cl Cl6 8 0.0531 0.3738 0.3023 1
Cl Cl7 8 0.1877 0.3738 0.0309 1
Cl Cl8 8 0.1971 0.2159 0.6673 1
Cl Cl9 4 0.2257 0.5000 0.6678 1
] | 3.424 | 0.143 | 0.5799 | 0.1217 |
MP | K2SnBr6 | data_[K8Sn4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8141]
_cell_length_b [10.8141]
_cell_length_c [10.8141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2SnBr6]
_chemical_formula_sum '[K8 Sn4 Br24]'
_cell_volume [1264.6663]
_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
Sn Sn1 4 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.0000 0.2449 1
] | 1.177 | 0.016 | 0.3453 | 0.0221 |
MP | NaSm(CO3)2 | data_[Na2Sm2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.1447]
_cell_length_b [6.3689]
_cell_length_c [7.0816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaSm(CO3)2]
_chemical_formula_sum '[Na2 Sm2 C4 O12]'
_cell_volume [232.0372]
_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 0.0000 0.4823 0.0278 1
Sm Sm1 2 0.5000 0.1306 0.3284 1
C C2 2 0.0000 0.0358 0.9989 1
C C3 2 0.5000 0.4198 0.7429 1
O O4 4 0.2224 0.1246 0.0351 1
O O5 4 0.2871 0.4825 0.2803 1
O O6 2 0.0000 0.1427 0.4131 1
O O7 2 0.5000 0.2332 0.6641 1
] | 4.676 | 0.0 | 0.6564 | 0.0 |
MP | Cs3Fe4(PO4)5 | data_[Cs12Fe16P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [9.9915]
_cell_length_b [14.1783]
_cell_length_c [14.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Cs3Fe4(PO4)5]
_chemical_formula_sum '[Cs12 Fe16 P20 O80]'
_cell_volume [2048.3803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1887 0.6095 0.6268 1
Cs Cs1 4 0.2500 0.2500 0.2638 1
Fe Fe2 8 0.0378 0.1620 0.5092 1
Fe Fe3 8 0.1248 0.5450 0.3503 1
P P4 8 0.0569 0.0154 0.3427 1
P P5 8 0.1392 0.1216 0.0220 1
P P6 4 0.2500 0.7500 0.4026 1
O O7 8 0.0192 0.1142 0.3843 1
O O8 8 0.0379 0.5606 0.9162 1
O O9 8 0.0396 0.0032 0.7399 1
O O10 8 0.0476 0.1056 0.1069 1
O O11 8 0.0989 0.2100 0.9656 1
O O12 8 0.1287 0.0339 0.9580 1
O O13 8 0.1335 0.7265 0.9686 1
O O14 8 0.2024 0.0177 0.3069 1
O O15 8 0.2121 0.6669 0.3378 1
O O16 8 0.2153 0.1307 0.5586 1
] | 2.495 | 0.0 | 0.5051 | 0.0 |
MP | CsAlNiF6 | data_[Cs4Al4Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1488]
_cell_length_b [7.3364]
_cell_length_c [10.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsAlNiF6]
_chemical_formula_sum '[Cs4 Al4 Ni4 F24]'
_cell_volume [536.1684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.1255 1
Al Al1 4 0.2500 0.2500 0.7500 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
F F3 16 0.2067 0.0724 0.6290 1
F F4 4 0.0000 0.2500 0.4193 1
F F5 4 0.0000 0.2500 0.7996 1
] | 5.431 | 0.0 | 0.6939 | 0.0 |
MP | La2Te6WO18 | data_[La4Te12W2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3c1]
_cell_length_a [6.9213]
_cell_length_b [6.9213]
_cell_length_c [20.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [158]
_chemical_formula_structural [La2Te6WO18]
_chemical_formula_sum '[La4 Te12 W2 O36]'
_cell_volume [852.7613]
_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 0.3333 0.6667 0.7443 1
La La1 2 0.6667 0.3333 0.2551 1
Te Te2 6 0.0000 0.3701 0.0860 1
Te Te3 6 0.3759 0.0005 0.4136 1
W W4 2 0.0000 0.0000 0.2218 1
O O5 6 0.0015 0.2495 0.7513 1
O O6 6 0.0321 0.4292 0.3239 1
O O7 6 0.0967 0.4196 0.9391 1
O O8 6 0.4233 0.0976 0.5606 1
O O9 6 0.4266 0.0325 0.1767 1
O O10 2 0.0000 0.0000 0.1329 1
O O11 2 0.3333 0.6667 0.0993 1
O O12 2 0.6667 0.3333 0.9026 1
] | 2.647 | 0.011 | 0.5188 | 0.0164 |
MP | K2PdF6 | data_[K2Pd1F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9124]
_cell_length_b [5.9124]
_cell_length_c [4.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2PdF6]
_chemical_formula_sum '[K2 Pd1 F6]'
_cell_volume [147.0046]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7191 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1601 0.3202 0.2202 1
] | 2.04 | 0.0 | 0.4595 | 0.0 |
MP | Li8V3P8O29 | data_[Li16V6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8764]
_cell_length_b [9.8825]
_cell_length_c [13.8308]
_cell_angle_alpha [89.3793]
_cell_angle_beta [89.7028]
_cell_angle_gamma [60.1520]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8V3P8O29]
_chemical_formula_sum '[Li16 V6 P16 O58]'
_cell_volume [1170.8031]
_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 0.0065 0.0034 0.4970 1
Li Li1 1 0.0479 0.0183 0.0103 1
Li Li2 1 0.0968 0.6758 0.0650 1
Li Li3 1 0.1021 0.2359 0.5602 1
Li Li4 1 0.2358 0.6629 0.5607 1
Li Li5 1 0.3315 0.3268 0.8849 1
Li Li6 1 0.3326 0.9037 0.4332 1
Li Li7 1 0.3343 0.7633 0.9377 1
Li Li8 1 0.6598 0.1032 0.5614 1
Li Li9 1 0.6637 0.6685 0.6176 1
Li Li10 1 0.6660 0.6652 0.1209 1
Li Li11 1 0.6697 0.2347 0.0636 1
Li Li12 1 0.7647 0.3268 0.4353 1
Li Li13 1 0.7702 0.9041 0.9385 1
Li Li14 1 0.9030 0.3316 0.9363 1
Li Li15 1 0.9065 0.7650 0.4355 1
V V16 1 0.0004 0.4346 0.7490 1
V V17 1 0.4327 0.0048 0.2471 1
V V18 1 0.4339 0.5654 0.7500 1
V V19 1 0.5626 0.4363 0.2538 1
V V20 1 0.5636 0.9996 0.7514 1
V V21 1 0.9993 0.5634 0.2507 1
P P22 1 0.0850 0.2231 0.3408 1
P P23 1 0.0909 0.6802 0.8457 1
P P24 1 0.2220 0.0853 0.8410 1
P P25 1 0.2247 0.6889 0.3438 1
P P26 1 0.3151 0.9126 0.6523 1
P P27 1 0.3172 0.7774 0.1577 1
P P28 1 0.3333 0.3345 0.6252 1
P P29 1 0.3375 0.3338 0.1269 1
P P30 1 0.6636 0.6693 0.3741 1
P P31 1 0.6657 0.6649 0.8762 1
P P32 1 0.6816 0.2278 0.8439 1
P P33 1 0.6873 0.0837 0.3445 1
P P34 1 0.7727 0.3173 0.6551 1
P P35 1 0.7736 0.9115 0.1575 1
P P36 1 0.9064 0.3152 0.1545 1
P P37 1 0.9099 0.7742 0.6574 1
O O38 1 0.0016 0.7727 0.5690 1
O O39 1 0.0803 0.2501 0.8430 1
O O40 1 0.0809 0.6687 0.3431 1
O O41 1 0.0884 0.3745 0.3332 1
O O42 1 0.1123 0.5156 0.8333 1
O O43 1 0.1872 0.4822 0.1601 1
O O44 1 0.1882 0.3264 0.6626 1
O O45 1 0.2080 0.0104 0.7410 1
O O46 1 0.2085 0.7941 0.2492 1
O O47 1 0.2177 0.9860 0.9218 1
O O48 1 0.2207 0.7816 0.4328 1
O O49 1 0.2265 0.7787 0.0681 1
O O50 1 0.2318 0.0025 0.5616 1
O O51 1 0.2506 0.6705 0.8447 1
O O52 1 0.2508 0.0790 0.3398 1
O O53 1 0.3275 0.4836 0.6663 1
O O54 1 0.3289 0.7515 0.6542 1
O O55 1 0.3392 0.9201 0.1579 1
O O56 1 0.3394 0.1855 0.1753 1
O O57 1 0.3478 0.3207 0.0183 1
O O58 1 0.3482 0.3269 0.5176 1
O O59 1 0.3741 0.0972 0.8337 1
O O60 1 0.3764 0.5341 0.3346 1
O O61 1 0.4778 0.6295 0.1675 1
O O62 1 0.4803 0.8943 0.6675 1
O O63 1 0.4844 0.1827 0.6725 1
O O64 1 0.4854 0.3299 0.1663 1
O O65 1 0.5114 0.8133 0.3304 1
O O66 1 0.5154 0.6732 0.8358 1
O O67 1 0.5167 0.3695 0.8329 1
O O68 1 0.5346 0.0804 0.3349 1
O O69 1 0.6282 0.8910 0.1714 1
O O70 1 0.6291 0.4815 0.6663 1
O O71 1 0.6528 0.6769 0.4836 1
O O72 1 0.6629 0.6701 0.9847 1
O O73 1 0.6651 0.2481 0.3450 1
O O74 1 0.6684 0.0776 0.8432 1
O O75 1 0.6694 0.8158 0.8337 1
O O76 1 0.6755 0.5147 0.3382 1
O O77 1 0.7424 0.3337 0.1596 1
O O78 1 0.7468 0.9236 0.6585 1
O O79 1 0.7631 0.0049 0.0674 1
O O80 1 0.7674 0.2280 0.5677 1
O O81 1 0.7692 0.2319 0.9316 1
O O82 1 0.7820 0.9952 0.4337 1
O O83 1 0.7844 0.2148 0.7498 1
O O84 1 0.7914 0.9996 0.2494 1
O O85 1 0.8083 0.6788 0.3379 1
O O86 1 0.8125 0.5165 0.8382 1
O O87 1 0.8872 0.6312 0.6667 1
O O88 1 0.8911 0.4774 0.1657 1
O O89 1 0.9204 0.7499 0.1558 1
O O90 1 0.9217 0.3292 0.6538 1
O O91 1 0.9878 0.2291 0.0637 1
O O92 1 0.9973 0.7657 0.9339 1
O O93 1 0.9983 0.2129 0.4307 1
O O94 1 0.9988 0.7847 0.7515 1
O O95 1 0.9994 0.2061 0.2465 1
] | 0.021 | 0.026 | 0.019 | 0.0325 |
MP | NaNb13O33 | data_[Na1Nb13O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8777]
_cell_length_b [11.6094]
_cell_length_c [15.6635]
_cell_angle_alpha [88.5002]
_cell_angle_beta [89.9685]
_cell_angle_gamma [80.3971]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaNb13O33]
_chemical_formula_sum '[Na1 Nb13 O33]'
_cell_volume [695.0198]
_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 0.4917 0.0005 0.5026 1
Nb Nb1 1 0.0805 0.8260 0.6753 1
Nb Nb2 1 0.0829 0.8597 0.2284 1
Nb Nb3 1 0.1347 0.7269 0.4672 1
Nb Nb4 1 0.1517 0.6902 0.9049 1
Nb Nb5 1 0.2264 0.5515 0.1377 1
Nb Nb6 1 0.2890 0.4156 0.3747 1
Nb Nb7 1 0.7060 0.5859 0.6260 1
Nb Nb8 1 0.7723 0.4485 0.8631 1
Nb Nb9 1 0.8481 0.3110 0.0961 1
Nb Nb10 1 0.8562 0.2746 0.5326 1
Nb Nb11 1 0.9088 0.1735 0.3254 1
Nb Nb12 1 0.9435 0.1406 0.7712 1
Nb Nb13 1 0.9872 0.0012 0.0002 1
O O14 1 0.0035 0.9763 0.7090 1
O O15 1 0.0315 0.9293 0.1189 1
O O16 1 0.0673 0.8624 0.5441 1
O O17 1 0.0798 0.8376 0.9503 1
O O18 1 0.0957 0.7996 0.3644 1
O O19 1 0.1253 0.7427 0.7868 1
O O20 1 0.1516 0.6945 0.1948 1
O O21 1 0.1790 0.6375 0.6107 1
O O22 1 0.1978 0.6122 0.0277 1
O O23 1 0.2200 0.5533 0.4331 1
O O24 1 0.2501 0.4982 0.8627 1
O O25 1 0.2661 0.4672 0.2652 1
O O26 1 0.3203 0.3608 0.1000 1
O O27 1 0.3422 0.3044 0.5045 1
O O28 1 0.3873 0.2194 0.3367 1
O O29 1 0.4233 0.1403 0.7537 1
O O30 1 0.4998 0.0015 0.9997 1
O O31 1 0.5656 0.8597 0.2447 1
O O32 1 0.6043 0.7818 0.6616 1
O O33 1 0.6492 0.6965 0.4944 1
O O34 1 0.6788 0.6407 0.9018 1
O O35 1 0.7344 0.5374 0.7362 1
O O36 1 0.7508 0.5016 0.1377 1
O O37 1 0.7751 0.4457 0.5699 1
O O38 1 0.8031 0.3878 0.9729 1
O O39 1 0.8144 0.3635 0.3891 1
O O40 1 0.8403 0.3064 0.8048 1
O O41 1 0.8739 0.2558 0.2127 1
O O42 1 0.8910 0.2005 0.6347 1
O O43 1 0.9248 0.1642 0.0486 1
O O44 1 0.9270 0.1381 0.4556 1
O O45 1 0.9649 0.0698 0.8798 1
O O46 1 0.9810 0.0238 0.2914 1
] | 1.696 | 0.0 | 0.4194 | 0.0 |
MP | NaTi2SiO9 | data_[Na4Ti8Si4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [7.9052]
_cell_length_b [7.9052]
_cell_length_c [12.3786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [NaTi2SiO9]
_chemical_formula_sum '[Na4 Ti8 Si4 O36]'
_cell_volume [773.5613]
_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 0.5000 0.0000 1
Ti Ti1 8 0.1494 0.1494 0.1472 1
Si Si2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1163 0.3816 0.1706 1
O O4 8 0.0995 0.9005 0.1682 1
O O5 4 0.1520 0.8480 0.5000 1
O O6 4 0.2417 0.2417 0.5000 1
O O7 4 0.5000 0.5000 0.0496 1
] | 0.043 | 0.531 | 0.0335 | 0.3076 |
MP | Ti4P6PbO24 | data_[Ti12P18Pb3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.4458]
_cell_length_b [8.4458]
_cell_length_c [22.9568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti4P6PbO24]
_chemical_formula_sum '[Ti12 P18 Pb3 O72]'
_cell_volume [1418.1520]
_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 6 0.0000 0.0000 0.1501 1
Ti Ti1 6 0.0000 0.0000 0.3545 1
P P2 18 0.0023 0.2844 0.7482 1
Pb Pb3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0064 0.1853 0.0919 1
O O5 18 0.0202 0.8228 0.1947 1
O O6 18 0.0651 0.2154 0.4000 1
O O7 18 0.0727 0.2156 0.6978 1
] | 2.789 | 0.0 | 0.531 | 0.0 |
MP | CsAg2AsS3 | data_[Cs4Ag8As4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2447]
_cell_length_b [8.5219]
_cell_length_c [9.5864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsAg2AsS3]
_chemical_formula_sum '[Cs4 Ag8 As4 S12]'
_cell_volume [794.8137]
_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 0.0840 0.5655 0.2531 1
Ag Ag1 4 0.3266 0.0257 0.2168 1
Ag Ag2 4 0.4445 0.7401 0.5664 1
As As3 4 0.3484 0.1382 0.5559 1
S S4 4 0.1633 0.2238 0.0618 1
S S5 4 0.2535 0.5887 0.9312 1
S S6 4 0.4324 0.0211 0.7867 1
] | 1.65 | 0.0 | 0.4135 | 0.0 |
MP | Li4Mn3Cr5O16 | data_[Li8Mn6Cr10O32]
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 [Cm]
_cell_length_a [10.1391]
_cell_length_b [5.8463]
_cell_length_c [9.4507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Cr5O16]
_chemical_formula_sum '[Li8 Mn6 Cr10 O32]'
_cell_volume [560.1775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0007 0.0000 0.4961 1
Li Li1 2 0.0032 0.0000 0.9987 1
Li Li2 2 0.1643 0.5000 0.3915 1
Li Li3 2 0.3298 0.0000 0.8923 1
Mn Mn4 4 0.0844 0.2537 0.7144 1
Mn Mn5 2 0.1701 0.0000 0.2153 1
Cr Cr6 4 0.4160 0.2463 0.2112 1
Cr Cr7 2 0.1683 0.5000 0.9861 1
Cr Cr8 2 0.3311 0.5000 0.7139 1
Cr Cr9 2 0.3367 0.0000 0.4866 1
O O10 4 0.0826 0.2453 0.1019 1
O O11 4 0.2370 0.2765 0.8393 1
O O12 4 0.2583 0.2199 0.3383 1
O O13 4 0.4225 0.2549 0.6005 1
O O14 2 0.0049 0.0000 0.8115 1
O O15 2 0.0050 0.0000 0.3100 1
O O16 2 0.0181 0.5000 0.8370 1
O O17 2 0.1611 0.5000 0.6077 1
O O18 2 0.1623 0.0000 0.6038 1
O O19 2 0.3273 0.0000 0.1039 1
O O20 2 0.3357 0.5000 0.1032 1
O O21 2 0.4793 0.0000 0.3387 1
] | 0.24 | 0.123 | 0.1235 | 0.1087 |
MP | CuH5C5NCl | data_[Cu4H20C20N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9167]
_cell_length_b [7.7116]
_cell_length_c [13.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH5C5NCl]
_chemical_formula_sum '[Cu4 H20 C20 N4 Cl4]'
_cell_volume [685.7923]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.4738 0.1368 0.4108 1
H H1 4 0.0359 0.6975 0.9570 1
H H2 4 0.1899 0.0403 0.8929 1
H H3 4 0.2115 0.6332 0.1462 1
H H4 4 0.3925 0.5424 0.5767 1
H H5 4 0.4211 0.7211 0.7313 1
C C6 4 0.0725 0.0998 0.2102 1
C C7 4 0.0964 0.5771 0.3851 1
C C8 4 0.1369 0.6896 0.4661 1
C C9 4 0.3017 0.6622 0.5665 1
C C10 4 0.3244 0.7361 0.1528 1
N N11 4 0.2144 0.1134 0.2900 1
Cl Cl12 4 0.3809 0.1601 0.5526 1
] | 1.82 | 0.293 | 0.4345 | 0.2053 |
MP | Ba3TaAs3O | data_[Ba12Ta4As12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8181]
_cell_length_b [11.2489]
_cell_length_c [13.6825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3TaAs3O]
_chemical_formula_sum '[Ba12 Ta4 As12 O4]'
_cell_volume [1049.3986]
_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 0.2429 0.0448 0.1310 1
Ba Ba1 4 0.2271 0.7500 0.3714 1
Ta Ta2 4 0.1615 0.7500 0.9547 1
As As3 8 0.2361 0.0562 0.3824 1
As As4 4 0.2277 0.7500 0.1334 1
O O5 4 0.1138 0.2500 0.0532 1
] | 1.315 | 0.0 | 0.367 | 0.0 |
MP | Ca2Mn2Si4H6O17 | data_[Ca4Mn4Si8H12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0888]
_cell_length_b [6.0364]
_cell_length_c [12.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2Mn2Si4H6O17]
_chemical_formula_sum '[Ca4 Mn4 Si8 H12 O34]'
_cell_volume [658.3738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1978 0.5042 0.2662 1
Mn Mn1 4 0.2493 0.2559 0.9998 1
Si Si2 4 0.0360 0.0046 0.1485 1
Si Si3 4 0.0997 0.0143 0.3959 1
H H4 4 0.1026 0.4968 0.8019 1
H H5 4 0.1245 0.5636 0.6748 1
H H6 4 0.2144 0.7360 0.4930 1
O O7 4 0.0117 0.9980 0.7206 1
O O8 4 0.0596 0.4815 0.7231 1
O O9 4 0.1264 0.2315 0.1264 1
O O10 4 0.1292 0.7798 0.1271 1
O O11 4 0.1315 0.0046 0.9209 1
O O12 4 0.1439 0.5067 0.9429 1
O O13 4 0.1716 0.7635 0.4119 1
O O14 4 0.2244 0.2020 0.3862 1
O O15 2 0.0000 0.0667 0.5000 1
] | 0.168 | 0.064 | 0.0951 | 0.0659 |
MP | NaY(BH4)4 | data_[Na4Y4B16H64]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.6690]
_cell_length_b [12.3663]
_cell_length_c [9.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaY(BH4)4]
_chemical_formula_sum '[Na4 Y4 B16 H64]'
_cell_volume [992.9978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Y Y1 4 0.0000 0.3544 0.7500 1
B B2 8 0.0000 0.2398 0.5319 1
B B3 8 0.2409 0.4641 0.7500 1
H H4 16 0.1157 0.2242 0.6083 1
H H5 16 0.1617 0.4853 0.6422 1
H H6 8 0.0000 0.1851 0.0751 1
H H7 8 0.0000 0.3369 0.0012 1
H H8 8 0.1413 0.0164 0.7500 1
H H9 8 0.2327 0.1338 0.2500 1
] | 5.819 | 0.008 | 0.7113 | 0.0128 |
MP | Li4ZnIn2F12 | data_[Li8Zn2In4F24]
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
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [5.0859]
_cell_length_b [4.8725]
_cell_length_c [18.0593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Li4ZnIn2F12]
_chemical_formula_sum '[Li8 Zn2 In4 F24]'
_cell_volume [447.5251]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.2961 1
Li Li1 2 0.0000 0.0000 0.4515 1
Li Li2 2 0.0000 0.0000 0.7747 1
Li Li3 2 0.5000 0.0000 0.7079 1
Zn Zn4 2 0.5000 0.0000 0.5430 1
In In5 2 0.0000 0.0000 0.1210 1
In In6 2 0.5000 0.0000 0.8820 1
F F7 4 0.1598 0.7327 0.7094 1
F F8 4 0.1651 0.7430 0.8718 1
F F9 4 0.1673 0.7401 0.0392 1
F F10 4 0.3093 0.2047 0.7925 1
F F11 4 0.3281 0.2363 0.4615 1
F F12 4 0.3328 0.2316 0.6250 1
] | 4.288 | 0.006 | 0.6349 | 0.0101 |
MP | KFeCu(PO4)2 | data_[K4Fe4Cu4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1005]
_cell_length_b [10.0563]
_cell_length_c [9.2071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFeCu(PO4)2]
_chemical_formula_sum '[K4 Fe4 Cu4 P8 O32]'
_cell_volume [671.5421]
_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 0.3425 0.1343 0.9252 1
Fe Fe1 4 0.2715 0.6256 0.7569 1
Cu Cu2 4 0.0795 0.1204 0.4474 1
P P3 4 0.0125 0.1597 0.1409 1
P P4 4 0.3805 0.5875 0.1483 1
O O5 4 0.0431 0.7467 0.2442 1
O O6 4 0.1086 0.0380 0.2561 1
O O7 4 0.1551 0.6142 0.5117 1
O O8 4 0.1568 0.2358 0.1071 1
O O9 4 0.1874 0.5232 0.1022 1
O O10 4 0.3991 0.6316 0.9961 1
O O11 4 0.4016 0.7077 0.2597 1
O O12 4 0.4692 0.5132 0.7469 1
] | 0.621 | 0.006 | 0.2359 | 0.0101 |
MP | Cu3P8(S2Cl)3 | data_[Cu12P32S24Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3549]
_cell_length_b [26.5605]
_cell_length_c [11.6093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3P8(S2Cl)3]
_chemical_formula_sum '[Cu12 P32 S24 Cl12]'
_cell_volume [1959.5340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.2288 0.5021 0.8551 1
Cu Cu1 4 0.1908 0.7500 0.6428 1
P P2 8 0.0902 0.6792 0.5523 1
P P3 8 0.1398 0.5693 0.4318 1
P P4 8 0.1409 0.0702 0.4512 1
P P5 8 0.1629 0.1059 0.6301 1
S S6 8 0.0835 0.1304 0.3400 1
S S7 8 0.1088 0.1822 0.5948 1
S S8 8 0.1743 0.1294 0.9899 1
Cl Cl9 8 0.1310 0.0081 0.1684 1
Cl Cl10 4 0.0515 0.7500 0.8288 1
] | 1.873 | 0.0 | 0.4408 | 0.0 |
MP | SrTiO3 | data_[Sr6Ti6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6289]
_cell_length_b [5.6289]
_cell_length_c [13.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrTiO3]
_chemical_formula_sum '[Sr6 Ti6 O18]'
_cell_volume [381.0211]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3333 0.6667 0.1007 1
Sr Sr1 2 0.0000 0.0000 0.2500 1
Ti Ti2 4 0.3333 0.6667 0.8461 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
O O4 12 0.1647 0.3293 0.5816 1
O O5 6 0.0219 0.5109 0.7500 1
] | 1.736 | 0.039 | 0.4244 | 0.0447 |
MP | SrLiSb | data_[Sr4Li4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0771]
_cell_length_b [4.8449]
_cell_length_c [8.5208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrLiSb]
_chemical_formula_sum '[Sr4 Li4 Sb4]'
_cell_volume [333.4450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0040 0.2500 0.2936 1
Li Li1 4 0.1575 0.2500 0.9251 1
Sb Sb2 4 0.2228 0.7500 0.0943 1
] | 0.686 | 0.0 | 0.2511 | 0.0 |
MP | SrLiBi | data_[Sr4Li4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2337]
_cell_length_b [4.9486]
_cell_length_c [8.6912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrLiBi]
_chemical_formula_sum '[Sr4 Li4 Bi4]'
_cell_volume [354.1294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0031 0.2500 0.7914 1
Li Li1 4 0.1629 0.2500 0.4251 1
Bi Bi2 4 0.2238 0.7500 0.5938 1
] | 0.556 | 0.0 | 0.2197 | 0.0 |
MP | CdCoH18N6Cl5 | data_[Cd32Co32H576N192Cl160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fd-3c]
_cell_length_a [22.6979]
_cell_length_b [22.6979]
_cell_length_c [22.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [228]
_chemical_formula_structural [CdCoH18N6Cl5]
_chemical_formula_sum '[Cd32 Co32 H576 N192 Cl160]'
_cell_volume [11693.8024]
_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
[
Cd Cd0 32 0.1250 0.1250 0.1250 1
Co Co1 32 0.1250 0.1250 0.3750 1
H H2 192 0.0238 0.0729 0.8778 1
H H3 192 0.0349 0.0711 0.3367 1
H H4 192 0.0396 0.0941 0.8093 1
N N5 192 0.0574 0.0770 0.8474 1
Cl Cl6 96 0.0426 0.1250 0.7074 1
Cl Cl7 64 0.0603 0.0603 0.5603 1
] | 2.5 | 0.0 | 0.5056 | 0.0 |
MP | Ca3SiO5 | data_[Ca54Si18O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.7405]
_cell_length_b [13.7690]
_cell_length_c [14.3294]
_cell_angle_alpha [104.8643]
_cell_angle_beta [90.1268]
_cell_angle_gamma [94.3873]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3SiO5]
_chemical_formula_sum '[Ca54 Si18 O90]'
_cell_volume [2231.7647]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0201 0.9904 0.2607 1
Ca Ca1 2 0.0316 0.6243 0.8960 1
Ca Ca2 2 0.0336 0.6322 0.6657 1
Ca Ca3 2 0.0489 0.6242 0.3969 1
Ca Ca4 2 0.0537 0.6180 0.1660 1
Ca Ca5 2 0.1273 0.1837 0.9191 1
Ca Ca6 2 0.1385 0.1853 0.4267 1
Ca Ca7 2 0.1541 0.8306 0.8344 1
Ca Ca8 2 0.1899 0.8154 0.3278 1
Ca Ca9 2 0.1930 0.4835 0.7530 1
Ca Ca10 2 0.2141 0.4654 0.2413 1
Ca Ca11 2 0.2755 0.0309 0.7632 1
Ca Ca12 2 0.2894 0.0264 0.9962 1
Ca Ca13 2 0.2988 0.0407 0.5125 1
Ca Ca14 2 0.3034 0.0234 0.2768 1
Ca Ca15 2 0.3222 0.6666 0.6783 1
Ca Ca16 2 0.3325 0.6492 0.4106 1
Ca Ca17 2 0.3505 0.6656 0.9181 1
Ca Ca18 2 0.3543 0.6526 0.1527 1
Ca Ca19 2 0.3558 0.2776 0.8199 1
Ca Ca20 2 0.3603 0.2893 0.0544 1
Ca Ca21 2 0.3779 0.2887 0.5859 1
Ca Ca22 2 0.3821 0.3039 0.3474 1
Ca Ca23 2 0.4625 0.8492 0.5846 1
Ca Ca24 2 0.4651 0.8510 0.0918 1
Ca Ca25 1 0.0000 0.0000 0.0000 1
Ca Ca26 1 0.0000 0.0000 0.5000 1
Ca Ca27 1 0.5000 0.5000 0.0000 1
Ca Ca28 1 0.5000 0.5000 0.5000 1
Si Si29 2 0.1260 0.2169 0.6784 1
Si Si30 2 0.1527 0.2046 0.1815 1
Si Si31 2 0.1602 0.8182 0.0790 1
Si Si32 2 0.1702 0.8340 0.5835 1
Si Si33 2 0.1914 0.4491 0.4975 1
Si Si34 2 0.1999 0.4537 0.9815 1
Si Si35 2 0.4739 0.8716 0.3439 1
Si Si36 2 0.4759 0.8780 0.8441 1
Si Si37 2 0.4935 0.5044 0.2473 1
O O38 2 0.0003 0.2641 0.6925 1
O O39 2 0.0090 0.4946 0.2590 1
O O40 2 0.0328 0.2619 0.1946 1
O O41 2 0.0486 0.7322 0.0589 1
O O42 2 0.0517 0.8943 0.5975 1
O O43 2 0.0855 0.3561 0.4724 1
O O44 2 0.1041 0.0000 0.8597 1
O O45 2 0.1095 0.4738 0.9022 1
O O46 2 0.1372 0.1413 0.5697 1
O O47 2 0.1402 0.1476 0.7552 1
O O48 2 0.1450 0.4730 0.0897 1
O O49 2 0.1472 0.8932 0.0066 1
O O50 2 0.1576 0.1399 0.0664 1
O O51 2 0.1584 0.1300 0.2550 1
O O52 2 0.1599 0.9854 0.3919 1
O O53 2 0.1608 0.8865 0.1923 1
O O54 2 0.1726 0.7675 0.6642 1
O O55 2 0.1744 0.5265 0.6044 1
O O56 2 0.1798 0.7589 0.4740 1
O O57 2 0.1827 0.5113 0.4137 1
O O58 2 0.1976 0.6656 0.8183 1
O O59 2 0.2223 0.6431 0.2690 1
O O60 2 0.2273 0.3112 0.6979 1
O O61 2 0.2331 0.3357 0.9487 1
O O62 2 0.2619 0.2917 0.2074 1
O O63 2 0.2792 0.7615 0.0580 1
O O64 2 0.2818 0.9189 0.6054 1
O O65 2 0.3131 0.5314 0.9826 1
O O66 2 0.3160 0.4013 0.4984 1
O O67 2 0.3334 0.1451 0.9065 1
O O68 2 0.3369 0.1766 0.4333 1
O O69 2 0.3471 0.9201 0.8520 1
O O70 2 0.3876 0.1370 0.6753 1
O O71 2 0.3882 0.5539 0.7609 1
O O72 2 0.3969 0.8320 0.2432 1
O O73 2 0.4149 0.4643 0.1465 1
O O74 2 0.4181 0.4840 0.3392 1
O O75 2 0.4215 0.0266 0.1305 1
O O76 2 0.4400 0.8029 0.4200 1
O O77 2 0.4420 0.6620 0.5488 1
O O78 2 0.4435 0.9896 0.3901 1
O O79 2 0.4803 0.3722 0.7339 1
O O80 2 0.4881 0.8083 0.9216 1
O O81 2 0.4884 0.8075 0.7330 1
O O82 2 0.4955 0.3243 0.9448 1
] | 3.985 | 0.02 | 0.6168 | 0.0264 |
MP | ScBiO3 | data_[Sc6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.7056]
_cell_length_b [5.7056]
_cell_length_c [15.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScBiO3]
_chemical_formula_sum '[Sc6 Bi6 O18]'
_cell_volume [425.6407]
_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
[
Sc Sc0 6 0.0000 0.0000 0.1486 1
Bi Bi1 6 0.0000 0.0000 0.3631 1
O O2 18 0.0255 0.6273 0.4211 1
] | 2.148 | 0.074 | 0.471 | 0.0737 |
MP | Cs7NbIn3As5 | data_[Cs14Nb2In6As10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9686]
_cell_length_b [9.8706]
_cell_length_c [15.0200]
_cell_angle_alpha [85.5130]
_cell_angle_beta [85.7799]
_cell_angle_gamma [86.5097]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs7NbIn3As5]
_chemical_formula_sum '[Cs14 Nb2 In6 As10]'
_cell_volume [1319.9492]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1822 0.6291 0.3608 1
Cs Cs1 2 0.1893 0.1841 0.8731 1
Cs Cs2 2 0.2432 0.0075 0.4668 1
Cs Cs3 2 0.2560 0.4962 0.0268 1
Cs Cs4 2 0.2690 0.2533 0.2528 1
Cs Cs5 2 0.3051 0.3356 0.6020 1
Cs Cs6 2 0.3072 0.9205 0.1143 1
Nb Nb7 2 0.3537 0.6047 0.7720 1
In In8 2 0.0687 0.8093 0.8667 1
In In9 2 0.0941 0.7225 0.6251 1
In In10 2 0.3664 0.9473 0.7047 1
As As11 2 0.0424 0.9906 0.7021 1
As As12 2 0.0843 0.5482 0.7877 1
As As13 2 0.3836 0.7951 0.8751 1
As As14 2 0.4113 0.7018 0.6114 1
As As15 2 0.4886 0.5985 0.1921 1
] | 1.13 | 0.0 | 0.3376 | 0.0 |
MP | SrPbO3 | data_[Sr4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1096]
_cell_length_b [8.4699]
_cell_length_c [5.9493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrPbO3]
_chemical_formula_sum '[Sr4 Pb4 O12]'
_cell_volume [307.8620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0515 0.7500 0.4868 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2025 0.0536 0.6992 1
O O3 4 0.0416 0.2500 0.1021 1
] | 0.794 | 0.0 | 0.2747 | 0.0 |
MP | TiNb(BiO3)3 | data_[Ti2Nb2Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4377]
_cell_length_b [5.5074]
_cell_length_c [13.0223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiNb(BiO3)3]
_chemical_formula_sum '[Ti2 Nb2 Bi6 O18]'
_cell_volume [381.7818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.3370 0.0358 0.1772 1
Nb Nb1 2 0.1657 0.0393 0.8241 1
Bi Bi2 2 0.0228 0.4966 0.6009 1
Bi Bi3 2 0.2552 0.4860 0.9995 1
Bi Bi4 2 0.4288 0.4921 0.3996 1
O O5 2 0.0295 0.0492 0.6797 1
O O6 2 0.0311 0.2746 0.1318 1
O O7 2 0.1024 0.7775 0.1318 1
O O8 2 0.2440 0.2615 0.5019 1
O O9 2 0.2585 0.7619 0.5019 1
O O10 2 0.3275 0.0819 0.9983 1
O O11 2 0.3437 0.0510 0.3154 1
O O12 2 0.3621 0.3626 0.8274 1
O O13 2 0.4703 0.8566 0.8275 1
] | 2.423 | 0.004 | 0.4984 | 0.0073 |
MP | BaDy2CoO5 | data_[Ba2Dy4Co2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7795]
_cell_length_b [5.8300]
_cell_length_c [11.5735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaDy2CoO5]
_chemical_formula_sum '[Ba2 Dy4 Co2 O10]'
_cell_volume [255.0181]
_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
Dy Dy1 4 0.0000 0.5000 0.2965 1
Co Co2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.2415 0.1513 1
O O4 2 0.0000 0.5000 0.5000 1
] | 1.393 | 0.004 | 0.3785 | 0.0073 |
MP | Rb2Cd3Se4 | data_[Rb8Cd12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9572]
_cell_length_b [11.2433]
_cell_length_c [6.9607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Cd3Se4]
_chemical_formula_sum '[Rb8 Cd12 Se16]'
_cell_volume [1170.5763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
Rb Rb1 4 0.0378 0.7500 0.5199 1
Cd Cd2 8 0.2450 0.5954 0.8148 1
Cd Cd3 4 0.2068 0.2500 0.7467 1
Se Se4 8 0.1391 0.0384 0.5974 1
Se Se5 4 0.1399 0.7500 0.0379 1
Se Se6 4 0.1533 0.2500 0.1086 1
] | 1.524 | 0.0 | 0.3969 | 0.0 |
MP | As2Se3 | data_[As8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1653]
_cell_length_b [3.7792]
_cell_length_c [9.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [As2Se3]
_chemical_formula_sum '[As8 Se12]'
_cell_volume [513.5527]
_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
[
As As0 4 0.1203 0.5000 0.4347 1
As As1 4 0.2049 0.0000 0.1388 1
Se Se2 4 0.0403 0.0000 0.2906 1
Se Se3 4 0.1344 0.5000 0.9693 1
Se Se4 4 0.2263 0.0000 0.6651 1
] | 0.6 | 0.027 | 0.2308 | 0.0335 |
MP | CsFeH4Cl3O2 | data_[Cs4Fe4H16Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [9.0584]
_cell_length_b [7.3282]
_cell_length_c [11.5942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CsFeH4Cl3O2]
_chemical_formula_sum '[Cs4 Fe4 H16 Cl12 O8]'
_cell_volume [769.6397]
_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 0.2500 0.0000 0.3520 1
Fe Fe1 4 0.0000 0.4711 0.7500 1
H H2 8 0.0205 0.3118 0.0563 1
H H3 8 0.1769 0.3077 0.1187 1
Cl Cl4 8 0.0887 0.2310 0.6102 1
Cl Cl5 4 0.2500 0.5000 0.3475 1
O O6 8 0.0694 0.3162 0.1327 1
] | 3.499 | 0.0 | 0.5851 | 0.0 |
MP | Li4MnP2O9 | data_[Li40Mn10P20O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.6430]
_cell_length_b [7.1132]
_cell_length_c [19.4009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li4MnP2O9]
_chemical_formula_sum '[Li40 Mn10 P20 O90]'
_cell_volume [1727.0219]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0863 0.2746 0.8284 1
Li Li1 4 0.0939 0.4849 0.4492 1
Li Li2 4 0.1042 0.0146 0.7011 1
Li Li3 4 0.1070 0.2119 0.0625 1
Li Li4 4 0.2938 0.0467 0.1423 1
Li Li5 4 0.2947 0.2137 0.4781 1
Li Li6 4 0.2996 0.0447 0.3379 1
Li Li7 4 0.3040 0.4574 0.3464 1
Li Li8 4 0.4843 0.2599 0.6324 1
Li Li9 2 0.5000 0.0000 0.0000 1
Li Li10 2 0.5000 0.4275 0.2500 1
Mn Mn11 4 0.1006 0.4607 0.1985 1
Mn Mn12 4 0.2976 0.4801 0.0977 1
Mn Mn13 2 0.5000 0.5000 0.0000 1
P P14 4 0.0992 0.2447 0.5689 1
P P15 4 0.1006 0.1996 0.3335 1
P P16 4 0.2932 0.2567 0.9540 1
P P17 4 0.3045 0.2805 0.7397 1
P P18 4 0.4948 0.2063 0.1260 1
O O19 4 0.0016 0.2758 0.5136 1
O O20 4 0.0164 0.3335 0.3612 1
O O21 4 0.0619 0.0040 0.8291 1
O O22 4 0.0724 0.3203 0.6406 1
O O23 4 0.1167 0.2437 0.2560 1
O O24 4 0.1414 0.0457 0.5848 1
O O25 4 0.1886 0.3692 0.5403 1
O O26 4 0.1934 0.3289 0.9075 1
O O27 4 0.1941 0.3537 0.1418 1
O O28 4 0.2063 0.2392 0.3808 1
O O29 4 0.2129 0.4137 0.7593 1
O O30 4 0.2669 0.0748 0.7415 1
O O31 4 0.2756 0.2744 0.0325 1
O O32 4 0.3258 0.3166 0.6633 1
O O33 4 0.3271 0.0532 0.9429 1
O O34 4 0.3856 0.3916 0.9360 1
O O35 4 0.3981 0.3939 0.5507 1
O O36 4 0.4028 0.3324 0.7915 1
O O37 4 0.4040 0.2363 0.3219 1
O O38 4 0.4086 0.3360 0.1536 1
O O39 4 0.4517 0.0055 0.1172 1
O O40 4 0.4834 0.2649 0.4494 1
O O41 2 0.0000 0.4248 0.7500 1
] | 1.302 | 0.044 | 0.365 | 0.0492 |
MP | Ba2PrRuO6 | data_[Ba4Pr2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5272]
_cell_length_b [6.0743]
_cell_length_c [6.1273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2PrRuO6]
_chemical_formula_sum '[Ba4 Pr2 Ru2 O12]'
_cell_volume [319.9600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2482 0.5000 0.7451 1
Pr Pr1 2 0.0000 0.5000 0.0000 1
Ru Ru2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0260 0.2307 0.2984 1
O O4 4 0.2285 0.0000 0.7776 1
] | 0.164 | 0.0 | 0.0935 | 0.0 |
MP | Li4TiCo3O8 | data_[Li4Ti1Co3O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1002]
_cell_length_b [5.5625]
_cell_length_c [6.4609]
_cell_angle_alpha [89.7847]
_cell_angle_beta [89.5670]
_cell_angle_gamma [89.6276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiCo3O8]
_chemical_formula_sum '[Li4 Ti1 Co3 O8]'
_cell_volume [183.2867]
_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 0.0023 0.4211 0.8758 1
Li Li1 1 0.0036 0.9160 0.6212 1
Li Li2 1 0.5048 0.5784 0.1254 1
Li Li3 1 0.5069 0.0871 0.3746 1
Ti Ti4 1 0.5014 0.0805 0.8766 1
Co Co5 1 0.0112 0.9112 0.1392 1
Co Co6 1 0.5033 0.5815 0.6219 1
Co Co7 1 0.9900 0.4263 0.3826 1
O O8 1 0.1072 0.5935 0.1316 1
O O9 1 0.1088 0.0944 0.3595 1
O O10 1 0.1186 0.5741 0.6115 1
O O11 1 0.1372 0.0716 0.8876 1
O O12 1 0.6070 0.3937 0.8705 1
O O13 1 0.6076 0.9241 0.6411 1
O O14 1 0.6314 0.9259 0.1084 1
O O15 1 0.6323 0.4206 0.3723 1
] | 1.004 | 0.079 | 0.3156 | 0.0775 |
MP | NaNdS2 | data_[Na3Nd3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1358]
_cell_length_b [4.1358]
_cell_length_c [20.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaNdS2]
_chemical_formula_sum '[Na3 Nd3 S6]'
_cell_volume [297.1241]
_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
Nd Nd1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2552 1
] | 2.204 | 0.0 | 0.4768 | 0.0 |
MP | Ba2NaLaTi4O12 | data_[Ba4Na2La2Ti8O24]
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
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6258]
_cell_length_b [5.6258]
_cell_length_c [15.8694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2NaLaTi4O12]
_chemical_formula_sum '[Ba4 Na2 La2 Ti8 O24]'
_cell_volume [502.2629]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.2475 1
Na Na1 2 0.0000 0.0000 0.0000 1
La La2 2 0.0000 0.0000 0.5000 1
Ti Ti3 8 0.0000 0.5000 0.1216 1
O O4 16 0.2434 0.2434 0.3807 1
O O5 4 0.0000 0.5000 0.0000 1
O O6 4 0.0000 0.5000 0.2500 1
] | 1.78 | 0.024 | 0.4297 | 0.0305 |
MP | V2NiO6 | data_[V6Ni3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8669]
_cell_length_b [7.2608]
_cell_length_c [8.9447]
_cell_angle_alpha [102.1350]
_cell_angle_beta [90.1314]
_cell_angle_gamma [94.3220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2NiO6]
_chemical_formula_sum '[V6 Ni3 O18]'
_cell_volume [308.0932]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1163 0.5819 0.2633 1
V V1 2 0.4512 0.7139 0.6083 1
V V2 2 0.4528 0.7130 0.9670 1
Ni Ni3 2 0.0070 0.0125 0.1668 1
Ni Ni4 1 0.0000 0.0000 0.5000 1
O O5 2 0.1066 0.8226 0.3012 1
O O6 2 0.1683 0.8470 0.9809 1
O O7 2 0.1698 0.8498 0.6406 1
O O8 2 0.2104 0.5294 0.7545 1
O O9 2 0.2958 0.5269 0.4226 1
O O10 2 0.2958 0.5243 0.0857 1
O O11 2 0.3426 0.1676 0.8930 1
O O12 2 0.3430 0.1656 0.4897 1
O O13 2 0.3650 0.2112 0.2003 1
] | 2.124 | 0.0 | 0.4685 | 0.0 |
MP | K2U3(IO5)4 | data_[K2U3I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
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 [7.0780]
_cell_length_b [8.0599]
_cell_length_c [9.2315]
_cell_angle_alpha [92.0138]
_cell_angle_beta [105.3787]
_cell_angle_gamma [91.3906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2U3(IO5)4]
_chemical_formula_sum '[K2 U3 I4 O20]'
_cell_volume [507.1627]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2509 0.6002 0.8407 1
U U1 2 0.4501 0.0836 0.8085 1
U U2 1 0.0000 0.0000 0.0000 1
I I3 2 0.1224 0.7936 0.3756 1
I I4 2 0.2952 0.3492 0.4404 1
O O5 2 0.0430 0.2852 0.4427 1
O O6 2 0.0454 0.2136 0.0782 1
O O7 2 0.0876 0.5923 0.2781 1
O O8 2 0.1101 0.1070 0.7106 1
O O9 2 0.2257 0.9056 0.2345 1
O O10 2 0.3092 0.9883 0.9867 1
O O11 2 0.3494 0.5275 0.5745 1
O O12 2 0.4262 0.8710 0.7261 1
O O13 2 0.4314 0.1897 0.5615 1
O O14 2 0.4704 0.2990 0.8852 1
] | 1.892 | 0.0 | 0.443 | 0.0 |
MP | Cr3B7O13F | data_[Cr24B56O104F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.2164]
_cell_length_b [12.2164]
_cell_length_c [12.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Cr3B7O13F]
_chemical_formula_sum '[Cr24 B56 O104 F8]'
_cell_volume [1823.1915]
_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
[
Cr Cr0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0799 0.0799 0.9201 1
B B2 24 0.0000 0.0000 0.2500 1
O O3 96 0.0196 0.0963 0.3201 1
O O4 8 0.0000 0.0000 0.0000 1
F F5 8 0.2500 0.2500 0.2500 1
] | 3.189 | 0.0 | 0.5628 | 0.0 |
MP | BN | data_[B2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5124]
_cell_length_b [2.5124]
_cell_length_c [7.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B2 N2]'
_cell_volume [42.1326]
_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
[
B B0 2 0.3333 0.6667 0.2500 1
N N1 2 0.3333 0.6667 0.7500 1
] | 4.274 | 0.006 | 0.6341 | 0.0101 |
MP | Ba2ErCl7 | data_[Ba8Er4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9180]
_cell_length_b [15.7446]
_cell_length_c [10.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2ErCl7]
_chemical_formula_sum '[Ba8 Er4 Cl28]'
_cell_volume [1161.4973]
_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 0.2648 0.7202 0.5491 1
Ba Ba1 4 0.2654 0.0608 0.6764 1
Er Er2 4 0.2168 0.1269 0.2180 1
Cl Cl3 4 0.0007 0.1045 0.4279 1
Cl Cl4 4 0.0020 0.2284 0.7052 1
Cl Cl5 4 0.1276 0.5708 0.3761 1
Cl Cl6 4 0.2901 0.1396 0.9729 1
Cl Cl7 4 0.2937 0.5395 0.7131 1
Cl Cl8 4 0.4861 0.1050 0.4134 1
Cl Cl9 4 0.4876 0.2432 0.6983 1
] | 4.95 | 0.0 | 0.6706 | 0.0 |
MP | Fe4OF7 | data_[Fe16O4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.5373]
_cell_length_b [13.7467]
_cell_length_c [6.6831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Fe4OF7]
_chemical_formula_sum '[Fe16 O4 F28]'
_cell_volume [600.5817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2413 0.3750 0.5084 1
Fe Fe1 4 0.0000 0.1259 0.5068 1
Fe Fe2 4 0.0000 0.3752 0.9747 1
O O3 4 0.0000 0.3746 0.7012 1
F F4 8 0.2374 0.7219 0.5021 1
F F5 8 0.2405 0.4714 0.0015 1
F F6 4 0.0000 0.1246 0.8075 1
F F7 4 0.0000 0.1254 0.2061 1
F F8 4 0.0000 0.3745 0.2797 1
] | 1.947 | 0.062 | 0.4492 | 0.0643 |
MP | K5NaFe2(CO2)12 | data_[K20Na4Fe8C48O96]
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
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [13.8140]
_cell_length_b [13.8140]
_cell_length_c [13.8140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [K5NaFe2(CO2)12]
_chemical_formula_sum '[K20 Na4 Fe8 C48 O96]'
_cell_volume [2636.0723]
_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 12 0.0090 0.8750 0.7410 1
K K1 8 0.0802 0.9198 0.4198 1
Na Na2 4 0.1250 0.6250 0.8750 1
Fe Fe3 8 0.0106 0.0106 0.0106 1
C C4 24 0.0204 0.7043 0.5504 1
C C5 24 0.0559 0.6403 0.6362 1
O O6 24 0.0011 0.1562 0.0271 1
O O7 24 0.0150 0.7937 0.5598 1
O O8 24 0.0420 0.0723 0.6558 1
O O9 24 0.0427 0.5475 0.6229 1
] | 2.566 | 0.029 | 0.5116 | 0.0354 |
MP | Cs4Ge(PSe3)4 | data_[Cs16Ge4P16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [15.0721]
_cell_length_b [7.9941]
_cell_length_c [25.3345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cs4Ge(PSe3)4]
_chemical_formula_sum '[Cs16 Ge4 P16 Se48]'
_cell_volume [3052.5117]
_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 0.0367 0.2711 0.0588 1
Cs Cs1 4 0.1246 0.2307 0.6653 1
Cs Cs2 4 0.1722 0.8175 0.9362 1
Cs Cs3 4 0.1758 0.7842 0.2888 1
Ge Ge4 4 0.0771 0.3285 0.3666 1
P P5 4 0.0439 0.7733 0.7566 1
P P6 4 0.0965 0.2738 0.2234 1
P P7 4 0.1069 0.1700 0.4996 1
P P8 4 0.2034 0.3843 0.4794 1
Se Se9 4 0.0099 0.7417 0.0408 1
Se Se10 4 0.0512 0.5661 0.8210 1
Se Se11 4 0.0541 0.0133 0.7960 1
Se Se12 4 0.0686 0.0701 0.4156 1
Se Se13 4 0.1018 0.5102 0.1828 1
Se Se14 4 0.1065 0.5488 0.4285 1
Se Se15 4 0.1333 0.0549 0.1783 1
Se Se16 4 0.1360 0.7133 0.6946 1
Se Se17 4 0.1820 0.9746 0.5377 1
Se Se18 4 0.1862 0.2745 0.2995 1
Se Se19 4 0.1902 0.2984 0.9288 1
Se Se20 4 0.2324 0.5162 0.5510 1
] | 1.384 | 0.0 | 0.3772 | 0.0 |
MP | Li2MnP2O7 | data_[Li16Mn8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.3265]
_cell_length_b [10.3265]
_cell_length_c [13.6473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Li2MnP2O7]
_chemical_formula_sum '[Li16 Mn8 P16 O56]'
_cell_volume [1260.3282]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0013 0.4991 0.3784 1
Li Li1 3 0.1641 0.8318 0.1713 1
Li Li2 3 0.1657 0.3332 0.6740 1
Li Li3 3 0.3358 0.1679 0.8805 1
Li Li4 1 0.0000 0.0000 0.3794 1
Li Li5 1 0.3333 0.6667 0.8788 1
Li Li6 1 0.6667 0.3333 0.2554 1
Li Li7 1 0.6667 0.3333 0.6781 1
Mn Mn8 3 0.1661 0.8333 0.9814 1
Mn Mn9 3 0.1662 0.8321 0.4829 1
Mn Mn10 1 0.6667 0.3333 0.4873 1
Mn Mn11 1 0.6667 0.3333 0.9955 1
P P12 3 0.0003 0.5002 0.6226 1
P P13 3 0.3311 0.1645 0.1188 1
P P14 3 0.3354 0.1691 0.3540 1
P P15 3 0.4999 0.0005 0.8578 1
P P16 1 0.0000 0.0000 0.6218 1
P P17 1 0.0000 0.0000 0.8569 1
P P18 1 0.3333 0.6667 0.1218 1
P P19 1 0.3333 0.6667 0.3571 1
O O20 3 0.0012 0.4998 0.7408 1
O O21 3 0.0054 0.8594 0.8868 1
O O22 3 0.0082 0.3601 0.8870 1
O O23 3 0.0384 0.3808 0.5928 1
O O24 3 0.0397 0.8812 0.5932 1
O O25 3 0.1191 0.6587 0.5939 1
O O26 3 0.1398 0.6464 0.8875 1
O O27 3 0.1942 0.5197 0.3880 1
O O28 3 0.1993 0.0223 0.3880 1
O O29 3 0.2070 0.0061 0.0941 1
O O30 3 0.2141 0.5081 0.0941 1
O O31 3 0.2953 0.2862 0.0904 1
O O32 3 0.3293 0.3077 0.3879 1
O O33 3 0.3294 0.1694 0.2389 1
O O34 3 0.4867 0.1969 0.0924 1
O O35 3 0.4887 0.1814 0.3775 1
O O36 3 0.5088 0.3615 0.8875 1
O O37 3 0.5391 0.3803 0.5946 1
O O38 1 0.0000 0.0000 0.7402 1
O O39 1 0.3333 0.6667 0.2413 1
] | 3.72 | 0.08 | 0.6 | 0.0783 |
MP | MnFeO3 | data_[Mn8Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2433]
_cell_length_b [8.2616]
_cell_length_c [8.2670]
_cell_angle_alpha [109.3493]
_cell_angle_beta [108.5835]
_cell_angle_gamma [109.5241]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnFeO3]
_chemical_formula_sum '[Mn8 Fe8 O24]'
_cell_volume [438.4171]
_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
[
Mn Mn0 1 0.0070 0.0050 0.5036 1
Mn Mn1 1 0.0305 0.2804 0.2508 1
Mn Mn2 1 0.2508 0.0313 0.2795 1
Mn Mn3 1 0.2796 0.7467 0.5330 1
Mn Mn4 1 0.4969 0.9980 0.9987 1
Mn Mn5 1 0.4997 0.5006 0.4927 1
Mn Mn6 1 0.7423 0.4658 0.2094 1
Mn Mn7 1 0.7802 0.7500 0.0304 1
Fe Fe8 1 0.2077 0.2495 0.9578 1
Fe Fe9 1 0.2528 0.5413 0.7940 1
Fe Fe10 1 0.4645 0.2111 0.7492 1
Fe Fe11 1 0.5400 0.7866 0.2505 1
Fe Fe12 1 0.7130 0.2529 0.4623 1
Fe Fe13 1 0.7492 0.9602 0.7094 1
Fe Fe14 1 0.9656 0.7165 0.7545 1
Fe Fe15 1 0.9990 0.4965 0.0020 1
O O16 1 0.0140 0.0565 0.2911 1
O O17 1 0.0450 0.7768 0.0490 1
O O18 1 0.0545 0.5408 0.2760 1
O O19 1 0.2250 0.9457 0.4979 1
O O20 1 0.2340 0.2861 0.7375 1
O O21 1 0.2349 0.7880 0.8030 1
O O22 1 0.2535 0.2748 0.2159 1
O O23 1 0.2760 0.5495 0.0521 1
O O24 1 0.2881 0.5199 0.5633 1
O O25 1 0.4400 0.2051 0.0051 1
O O26 1 0.4539 0.9923 0.2232 1
O O27 1 0.4947 0.2729 0.5242 1
O O28 1 0.5163 0.7233 0.4537 1
O O29 1 0.5394 0.9786 0.7760 1
O O30 1 0.5479 0.7801 0.0000 1
O O31 1 0.7324 0.4472 0.9623 1
O O32 1 0.7411 0.5115 0.4582 1
O O33 1 0.7420 0.7425 0.7858 1
O O34 1 0.7570 0.7184 0.2539 1
O O35 1 0.7642 0.2221 0.2213 1
O O36 1 0.7693 0.0473 0.4977 1
O O37 1 0.9430 0.2208 0.9352 1
O O38 1 0.9551 0.4571 0.7251 1
O O39 1 0.9995 0.9505 0.7146 1
] | 0.002 | 0.067 | 0.0029 | 0.0682 |
MP | Li2SnF6 | data_[Li2Sn1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.0301]
_cell_length_b [5.0301]
_cell_length_c [4.6322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Li2SnF6]
_chemical_formula_sum '[Li2 Sn1 F6]'
_cell_volume [101.5020]
_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 0.3333 0.6667 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
F F2 6 0.0000 0.3252 0.7471 1
] | 5.009 | 0.0 | 0.6736 | 0.0 |
MP | Te2AsS4N4(ClF2)3 | data_[Te4As2S8N8Cl6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.1882]
_cell_length_b [10.6189]
_cell_length_c [10.6782]
_cell_angle_alpha [108.3745]
_cell_angle_beta [114.8408]
_cell_angle_gamma [91.4492]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te2AsS4N4(ClF2)3]
_chemical_formula_sum '[Te4 As2 S8 N8 Cl6 F12]'
_cell_volume [978.0891]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0128 0.7236 0.2566 1
Te Te1 1 0.4270 0.6773 0.1513 1
Te Te2 1 0.5566 0.3101 0.8489 1
Te Te3 1 0.9853 0.2758 0.7366 1
As As4 1 0.2412 0.2916 0.2495 1
As As5 1 0.7676 0.6740 0.7555 1
S S6 1 0.0195 0.3330 0.5415 1
S S7 1 0.2341 0.8827 0.0418 1
S S8 1 0.2686 0.7570 0.5629 1
S S9 1 0.4797 0.7998 0.0096 1
S S10 1 0.5197 0.1959 0.0053 1
S S11 1 0.7237 0.2215 0.4276 1
S S12 1 0.7725 0.1300 0.9742 1
S S13 1 0.9653 0.6855 0.4567 1
N N14 1 0.1333 0.7187 0.5878 1
N N15 1 0.2260 0.7623 0.4066 1
N N16 1 0.2494 0.7720 0.1121 1
N N17 1 0.3543 0.8935 0.9866 1
N N18 1 0.6534 0.1118 0.0279 1
N N19 1 0.7408 0.2298 0.8885 1
N N20 1 0.7725 0.2231 0.5880 1
N N21 1 0.8545 0.2806 0.4081 1
Cl Cl22 1 0.0373 0.0542 0.7058 1
Cl Cl23 1 0.2917 0.4051 0.8630 1
Cl Cl24 1 0.4074 0.1394 0.6147 1
Cl Cl25 1 0.5865 0.8411 0.3925 1
Cl Cl26 1 0.6672 0.5868 0.1228 1
Cl Cl27 1 0.9546 0.9619 0.3194 1
F F28 1 0.0593 0.2945 0.2284 1
F F29 1 0.1685 0.1986 0.0554 1
F F30 1 0.2377 0.1376 0.2813 1
F F31 1 0.2514 0.4433 0.2143 1
F F32 1 0.3107 0.3864 0.4413 1
F F33 1 0.4237 0.2843 0.2702 1
F F34 1 0.6149 0.7491 0.7101 1
F F35 1 0.7022 0.5692 0.5718 1
F F36 1 0.7726 0.5343 0.8062 1
F F37 1 0.8321 0.7786 0.9400 1
F F38 1 0.9252 0.7374 0.7555 1
F F39 1 0.9848 0.5234 0.1588 1
] | 0.774 | 0.392 | 0.2705 | 0.2513 |
MP | NaTaO3 | data_[Na4Ta4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5839]
_cell_length_b [7.8697]
_cell_length_c [5.5297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaTaO3]
_chemical_formula_sum '[Na4 Ta4 O12]'
_cell_volume [242.9953]
_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 0.0200 0.2500 0.0029 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2155 0.5309 0.7851 1
O O3 4 0.0112 0.7500 0.4376 1
] | 2.617 | 0.0 | 0.5161 | 0.0 |
MP | NaP(HO2)2 | data_[Na8P8H16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9012]
_cell_length_b [13.5038]
_cell_length_c [7.5473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaP(HO2)2]
_chemical_formula_sum '[Na8 P8 H16 O32]'
_cell_volume [701.8866]
_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 4 0.1369 0.1000 0.4962 1
Na Na1 4 0.3676 0.6000 0.2606 1
P P2 4 0.1752 0.1269 0.9806 1
P P3 4 0.3323 0.6325 0.8599 1
H H4 4 0.0040 0.5320 0.3481 1
H H5 4 0.0575 0.7222 0.6583 1
H H6 4 0.4468 0.2379 0.5185 1
H H7 4 0.4888 0.5968 0.6260 1
O O8 4 0.0756 0.2272 0.9154 1
O O9 4 0.0837 0.0955 0.1584 1
O O10 4 0.1461 0.0466 0.8385 1
O O11 4 0.2050 0.5718 0.9748 1
O O12 4 0.2475 0.7251 0.7702 1
O O13 4 0.3908 0.1525 0.0218 1
O O14 4 0.4134 0.5590 0.7153 1
O O15 4 0.4767 0.1632 0.5173 1
] | 5.521 | 0.0 | 0.698 | 0.0 |
MP | BC10XeF17 | data_[B4C40Xe4F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8102]
_cell_length_b [16.1040]
_cell_length_c [14.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BC10XeF17]
_chemical_formula_sum '[B4 C40 Xe4 F68]'
_cell_volume [1605.6809]
_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
[
B B0 4 0.2015 0.7024 0.6020 1
C C1 4 0.0985 0.7259 0.0299 1
C C2 4 0.1226 0.6099 0.5644 1
C C3 4 0.1440 0.7177 0.7042 1
C C4 4 0.3015 0.0494 0.3115 1
C C5 4 0.3287 0.0275 0.6879 1
C C6 4 0.3691 0.5105 0.8770 1
C C7 4 0.3945 0.5321 0.2544 1
C C8 4 0.4224 0.0697 0.2481 1
C C9 4 0.4452 0.7070 0.6094 1
C C10 4 0.4472 0.0490 0.6235 1
Xe Xe11 4 0.3104 0.1581 0.1461 1
F F12 4 0.0541 0.2334 0.7956 1
F F13 4 0.0681 0.0917 0.9227 1
F F14 4 0.1075 0.2380 0.4979 1
F F15 4 0.1137 0.6466 0.0639 1
F F16 4 0.1215 0.5993 0.4719 1
F F17 4 0.1237 0.0852 0.3098 1
F F18 4 0.1542 0.0660 0.6876 1
F F19 4 0.1736 0.7231 0.9497 1
F F20 4 0.1906 0.6512 0.7622 1
F F21 4 0.2387 0.5452 0.6054 1
F F22 4 0.2435 0.7153 0.2502 1
F F23 4 0.2567 0.5320 0.9392 1
F F24 4 0.2866 0.5501 0.3191 1
F F25 4 0.3859 0.1086 0.5622 1
F F26 4 0.4522 0.1674 0.8145 1
F F27 4 0.4807 0.2129 0.3856 1
F F28 4 0.4857 0.1713 0.9639 1
] | 2.143 | 0.398 | 0.4705 | 0.2539 |
MP | Rb4SnSb6 | data_[Rb24Sn6Sb36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [15.3098]
_cell_length_b [15.3098]
_cell_length_c [14.7416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Rb4SnSb6]
_chemical_formula_sum '[Rb24 Sn6 Sb36]'
_cell_volume [2992.3521]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0303 0.3866 0.4544 1
Rb Rb1 6 0.0962 0.3289 0.1487 1
Rb Rb2 6 0.1860 0.7025 0.8810 1
Rb Rb3 2 0.3333 0.6667 0.2042 1
Rb Rb4 2 0.3333 0.6667 0.5005 1
Rb Rb5 1 0.0000 0.0000 0.0000 1
Rb Rb6 1 0.0000 0.0000 0.5000 1
Sn Sn7 6 0.0351 0.5453 0.2294 1
Sb Sb8 6 0.0019 0.6438 0.0775 1
Sb Sb9 6 0.0495 0.8198 0.3428 1
Sb Sb10 6 0.0522 0.2275 0.8367 1
Sb Sb11 6 0.1557 0.7156 0.3458 1
Sb Sb12 6 0.1568 0.5204 0.6840 1
Sb Sb13 6 0.1615 0.3412 0.6717 1
] | 1.063 | 0.0 | 0.3261 | 0.0 |
MP | Ca5Cr3O12 | data_[Ca20Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8011]
_cell_length_b [16.2207]
_cell_length_c [10.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca5Cr3O12]
_chemical_formula_sum '[Ca20 Cr12 O48]'
_cell_volume [1149.1853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1254 0.0925 0.0666 1
Ca Ca1 8 0.1806 0.1064 0.6664 1
Ca Ca2 4 0.0389 0.7500 0.6768 1
Cr Cr3 8 0.1389 0.0715 0.3703 1
Cr Cr4 4 0.0253 0.7500 0.0784 1
O O5 8 0.0412 0.6200 0.5345 1
O O6 8 0.0436 0.1568 0.8546 1
O O7 8 0.0735 0.5096 0.2678 1
O O8 8 0.1875 0.5388 0.9858 1
O O9 8 0.2273 0.1524 0.2718 1
O O10 4 0.0788 0.2500 0.0729 1
O O11 4 0.2243 0.2500 0.5874 1
] | 0.029 | 0.026 | 0.0246 | 0.0325 |
MP | Sr9La5Cl33 | data_[Sr18La10Cl66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.2814]
_cell_length_b [11.3175]
_cell_length_c [21.5878]
_cell_angle_alpha [99.8220]
_cell_angle_beta [99.9129]
_cell_angle_gamma [108.8803]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr9La5Cl33]
_chemical_formula_sum '[Sr18 La10 Cl66]'
_cell_volume [2492.1619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0688 0.2446 0.5620 1
Sr Sr1 2 0.0751 0.7510 0.0691 1
Sr Sr2 2 0.1300 0.7307 0.6616 1
Sr Sr3 2 0.1311 0.2177 0.1579 1
Sr Sr4 2 0.2396 0.6456 0.8792 1
Sr Sr5 2 0.2446 0.1320 0.3781 1
Sr Sr6 2 0.3187 0.5970 0.4620 1
Sr Sr7 2 0.3195 0.0883 0.9699 1
Sr Sr8 2 0.4723 0.0224 0.1934 1
La La9 2 0.1433 0.6481 0.2666 1
La La10 2 0.1772 0.1409 0.7661 1
La La11 2 0.3726 0.5430 0.0732 1
La La12 2 0.3807 0.0431 0.5860 1
La La13 2 0.4625 0.5405 0.6866 1
Cl Cl14 2 0.0228 0.6255 0.7760 1
Cl Cl15 2 0.0359 0.1235 0.2756 1
Cl Cl16 2 0.0523 0.5666 0.3753 1
Cl Cl17 2 0.0555 0.8511 0.3279 1
Cl Cl18 2 0.0595 0.0721 0.8764 1
Cl Cl19 2 0.0799 0.3570 0.8250 1
Cl Cl20 2 0.1138 0.8160 0.9396 1
Cl Cl21 2 0.1233 0.3182 0.4369 1
Cl Cl22 2 0.1447 0.5307 0.9811 1
Cl Cl23 2 0.1550 0.0403 0.4862 1
Cl Cl24 2 0.1564 0.0085 0.6361 1
Cl Cl25 2 0.1761 0.5417 0.1428 1
Cl Cl26 2 0.1872 0.7735 0.5241 1
Cl Cl27 2 0.1956 0.2796 0.0295 1
Cl Cl28 2 0.2276 0.8601 0.2126 1
Cl Cl29 2 0.2432 0.5341 0.5913 1
Cl Cl30 2 0.2436 0.0382 0.0934 1
Cl Cl31 2 0.2438 0.3567 0.7073 1
Cl Cl32 2 0.2625 0.9540 0.8063 1
Cl Cl33 2 0.2939 0.4977 0.3102 1
Cl Cl34 2 0.3401 0.6851 0.7619 1
Cl Cl35 2 0.3448 0.8130 0.3759 1
Cl Cl36 2 0.3450 0.2023 0.2630 1
Cl Cl37 2 0.3560 0.2930 0.8843 1
Cl Cl38 2 0.3747 0.7945 0.0819 1
Cl Cl39 2 0.3940 0.3037 0.5881 1
Cl Cl40 2 0.4118 0.8801 0.6647 1
Cl Cl41 2 0.4248 0.4332 0.1790 1
Cl Cl42 2 0.4448 0.1840 0.7390 1
Cl Cl43 2 0.4455 0.8943 0.9274 1
Cl Cl44 2 0.4476 0.3909 0.4262 1
Cl Cl45 2 0.4691 0.6142 0.9620 1
Cl Cl46 2 0.4774 0.1217 0.4714 1
] | 3.631 | 0.029 | 0.5941 | 0.0354 |
MP | KBP2PbO8 | data_[K4B4P8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0652]
_cell_length_b [10.1976]
_cell_length_c [8.7731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KBP2PbO8]
_chemical_formula_sum '[K4 B4 P8 Pb4 O32]'
_cell_volume [754.6720]
_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 0.3057 0.0708 0.2459 1
B B1 4 0.3760 0.3600 0.5002 1
P P2 4 0.0519 0.3299 0.2585 1
P P3 4 0.4436 0.4230 0.2347 1
Pb Pb4 4 0.2168 0.3093 0.7815 1
O O5 4 0.0078 0.2327 0.0954 1
O O6 4 0.0422 0.4710 0.1983 1
O O7 4 0.1223 0.0811 0.8209 1
O O8 4 0.2289 0.2833 0.4011 1
O O9 4 0.3608 0.3022 0.1150 1
O O10 4 0.3609 0.4479 0.6233 1
O O11 4 0.4042 0.4444 0.3846 1
O O12 4 0.4538 0.1975 0.8405 1
] | 4.598 | 0.0 | 0.6522 | 0.0 |
MP | DyVO3 | data_[Dy4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7431]
_cell_length_b [7.6359]
_cell_length_c [5.3342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyVO3]
_chemical_formula_sum '[Dy4 V4 O12]'
_cell_volume [233.9252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0704 0.7500 0.0202 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1891 0.0594 0.8052 1
O O3 4 0.0462 0.2500 0.3812 1
] | 1.657 | 0.0 | 0.4144 | 0.0 |
MP | LiCrPO4 | data_[Li4Cr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6016]
_cell_length_b [6.3107]
_cell_length_c [9.3516]
_cell_angle_alpha [75.9098]
_cell_angle_beta [83.0674]
_cell_angle_gamma [76.6740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li4 Cr4 P4 O16]'
_cell_volume [311.2675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1919 0.8462 0.4304 1
Li Li1 2 0.3539 0.0057 0.7574 1
Cr Cr2 2 0.1860 0.5299 0.7257 1
Cr Cr3 2 0.3099 0.6501 0.1051 1
P P4 2 0.1915 0.1943 0.0533 1
P P5 2 0.3162 0.3175 0.4297 1
O O6 2 0.0695 0.7150 0.8818 1
O O7 2 0.1332 0.1746 0.4163 1
O O8 2 0.1653 0.2153 0.8863 1
O O9 2 0.2197 0.5608 0.3389 1
O O10 2 0.2971 0.9555 0.1378 1
O O11 2 0.3346 0.3116 0.5954 1
O O12 2 0.3839 0.3325 0.0688 1
O O13 2 0.4143 0.7714 0.6301 1
] | 2.706 | 0.033 | 0.5239 | 0.0392 |
MP | Ag2WS4 | data_[Ag8W4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3843]
_cell_length_b [7.8521]
_cell_length_c [12.0587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ag2WS4]
_chemical_formula_sum '[Ag8 W4 S16]'
_cell_volume [699.1869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0932 0.7500 0.0457 1
Ag Ag1 4 0.1359 0.2500 0.3710 1
W W2 4 0.1848 0.7500 0.4550 1
S S3 8 0.1622 0.0255 0.8897 1
S S4 4 0.0859 0.2500 0.6211 1
S S5 4 0.1972 0.7500 0.6397 1
] | 1.099 | 0.093 | 0.3323 | 0.0879 |
MP | La3GaFeS7 | data_[La6Ga2Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.2013]
_cell_length_b [5.9850]
_cell_length_c [10.2676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [La3GaFeS7]
_chemical_formula_sum '[La6 Ga2 Fe2 S14]'
_cell_volume [545.2568]
_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 0.1389 0.2202 0.7676 1
La La1 2 0.2339 0.2193 0.3754 1
La La2 2 0.3722 0.7197 0.1410 1
Ga Ga3 2 0.3330 0.6377 0.6669 1
Fe Fe4 2 0.0000 0.4994 0.9999 1
S S5 2 0.0863 0.7572 0.8576 1
S S6 2 0.0968 0.4901 0.5179 1
S S7 2 0.1440 0.7577 0.2327 1
S S8 2 0.2296 0.2577 0.0887 1
S S9 2 0.3337 0.0128 0.6671 1
S S10 2 0.4192 0.4908 0.9022 1
S S11 2 0.4835 0.4900 0.5804 1
] | 0.065 | 0.031 | 0.0462 | 0.0374 |
MP | CuNiSbS3 | data_[Cu4Ni4Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8931]
_cell_length_b [7.4877]
_cell_length_c [12.4446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuNiSbS3]
_chemical_formula_sum '[Cu4 Ni4 Sb4 S12]'
_cell_volume [455.9471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0252 0.8811 0.0624 1
Ni Ni1 4 0.0049 0.3715 0.7506 1
Sb Sb2 4 0.0588 0.8750 0.3668 1
S S3 4 0.2149 0.8709 0.5914 1
S S4 4 0.2216 0.3708 0.5927 1
S S5 4 0.2236 0.6226 0.7951 1
] | 0.091 | 0.0 | 0.0599 | 0.0 |
MP | NaBH4 | data_[Na4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1502]
_cell_length_b [4.4011]
_cell_length_c [6.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaBH4]
_chemical_formula_sum '[Na4 B4 H16]'
_cell_volume [216.5281]
_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 0.1402 0.2500 0.2318 1
B B1 4 0.1058 0.2500 0.7301 1
H H2 8 0.1099 0.0237 0.8490 1
H H3 4 0.0196 0.7500 0.3813 1
H H4 4 0.2268 0.2500 0.6098 1
] | 6.394 | 0.003 | 0.7352 | 0.0058 |
MP | KNa2(PO3)3 | data_[K2Na4P6O18]
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
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 [6.8525]
_cell_length_b [7.0598]
_cell_length_c [9.6012]
_cell_angle_alpha [87.0798]
_cell_angle_beta [70.6243]
_cell_angle_gamma [75.4445]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNa2(PO3)3]
_chemical_formula_sum '[K2 Na4 P6 O18]'
_cell_volume [423.8418]
_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 0.1492 0.9613 0.1669 1
Na Na1 2 0.2323 0.4205 0.8311 1
Na Na2 2 0.2832 0.7109 0.4902 1
P P3 2 0.2413 0.2447 0.4733 1
P P4 2 0.2899 0.4559 0.1961 1
P P5 2 0.3774 0.8812 0.7828 1
O O6 2 0.0704 0.1488 0.5603 1
O O7 2 0.1511 0.3731 0.3500 1
O O8 2 0.1532 0.5035 0.0997 1
O O9 2 0.2493 0.7640 0.7407 1
O O10 2 0.2648 0.0684 0.8719 1
O O11 2 0.3342 0.3640 0.5473 1
O O12 2 0.3879 0.6073 0.2314 1
O O13 2 0.4344 0.0736 0.3630 1
O O14 2 0.4756 0.2549 0.1269 1
] | 5.058 | 0.01 | 0.676 | 0.0152 |
MP | BaPbO3 | data_[Ba4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1007]
_cell_length_b [6.1007]
_cell_length_c [8.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaPbO3]
_chemical_formula_sum '[Ba4 Pb4 O12]'
_cell_volume [329.8426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1967 0.3033 0.5000 1
O O3 4 0.0000 0.0000 0.2500 1
] | 0.027 | 0.001 | 0.0232 | 0.0024 |
MP | KGaTe2 | data_[K4Ga4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.9302]
_cell_length_b [7.9302]
_cell_length_c [9.7177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KGaTe2]
_chemical_formula_sum '[K4 Ga4 Te8]'
_cell_volume [611.1355]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.1632 0.2500 0.6250 1
] | 1.387 | 0.026 | 0.3777 | 0.0325 |
MP | S | data_[S9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [8.4409]
_cell_length_b [8.4409]
_cell_length_c [4.4034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [S]
_chemical_formula_sum '[S9]'
_cell_volume [271.7007]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 6 0.2466 0.5577 0.0593 1
S S1 3 0.0000 0.8999 0.8333 1
] | 2.272 | 0.03 | 0.4837 | 0.0364 |
MP | RbP3PbO9 | data_[Rb8P24Pb8O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3374]
_cell_length_b [17.3738]
_cell_length_c [14.4464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbP3PbO9]
_chemical_formula_sum '[Rb8 P24 Pb8 O72]'
_cell_volume [1772.0078]
_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 4 0.1200 0.6599 0.9499 1
Rb Rb1 4 0.3454 0.1717 0.9986 1
P P2 4 0.0465 0.6250 0.3598 1
P P3 4 0.0629 0.7228 0.1898 1
P P4 4 0.2228 0.0086 0.6369 1
P P5 4 0.3409 0.5111 0.3521 1
P P6 4 0.4649 0.7475 0.6980 1
P P7 4 0.4804 0.1351 0.6408 1
Pb Pb8 4 0.1737 0.5764 0.6317 1
Pb Pb9 4 0.2927 0.0724 0.3800 1
O O10 4 0.0119 0.0089 0.6174 1
O O11 4 0.0190 0.6518 0.4539 1
O O12 4 0.0287 0.6924 0.6783 1
O O13 4 0.0557 0.1691 0.3842 1
O O14 4 0.0581 0.7031 0.2988 1
O O15 4 0.0929 0.0695 0.2019 1
O O16 4 0.2102 0.0517 0.8643 1
O O17 4 0.2632 0.5940 0.3815 1
O O18 4 0.2791 0.7008 0.1925 1
O O19 4 0.2841 0.1006 0.6533 1
O O20 4 0.3190 0.5248 0.0663 1
O O21 4 0.3255 0.5288 0.2392 1
O O22 4 0.3525 0.5871 0.8044 1
O O23 4 0.3859 0.1983 0.3137 1
O O24 4 0.4129 0.6789 0.6321 1
O O25 4 0.4505 0.0093 0.0989 1
O O26 4 0.4644 0.1519 0.5368 1
O O27 4 0.4796 0.2191 0.6899 1
] | 4.609 | 0.0 | 0.6528 | 0.0 |
MP | NdTi2CdO6F | data_[Nd4Ti8Cd4O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1922]
_cell_length_b [7.4553]
_cell_length_c [10.2271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NdTi2CdO6F]
_chemical_formula_sum '[Nd4 Ti8 Cd4 O24 F4]'
_cell_volume [548.3805]
_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 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.2500 0.2500 0.2500 1
Cd Cd3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2047 0.0529 0.3765 1
O O5 4 0.0000 0.2500 0.1678 1
O O6 4 0.0000 0.2500 0.5762 1
F F7 4 0.0000 0.2500 0.8725 1
] | 1.397 | 0.159 | 0.3791 | 0.1317 |
MP | BaZnCO3F2 | data_[Ba2Zn2C2O6F4]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [4.9202]
_cell_length_b [4.9202]
_cell_length_c [10.1336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BaZnCO3F2]
_chemical_formula_sum '[Ba2 Zn2 C2 O6 F4]'
_cell_volume [212.4485]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.2500 1
C C2 2 0.3333 0.6667 0.7500 1
O O3 6 0.1031 0.3793 0.7500 1
F F4 4 0.3333 0.6667 0.4521 1
] | 4.774 | 0.0 | 0.6616 | 0.0 |
MP | K2Ti6O13 | data_[K4Ti12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8243]
_cell_length_b [3.8202]
_cell_length_c [9.2365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ti6O13]
_chemical_formula_sum '[K4 Ti12 O26]'
_cell_volume [549.7390]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0445 0.5000 0.7507 1
Ti Ti1 4 0.1147 0.0000 0.0960 1
Ti Ti2 4 0.1715 0.0000 0.4375 1
Ti Ti3 4 0.2316 0.0000 0.7764 1
O O4 4 0.0786 0.0000 0.2902 1
O O5 4 0.1348 0.0000 0.6148 1
O O6 4 0.1421 0.5000 0.1121 1
O O7 4 0.1664 0.0000 0.9145 1
O O8 4 0.2034 0.5000 0.4286 1
O O9 4 0.2394 0.0000 0.2399 1
O O10 2 0.0000 0.0000 0.0000 1
] | 2.753 | 0.0 | 0.528 | 0.0 |
MP | LiMnPO4F | data_[Li8Mn8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.2491]
_cell_length_b [6.2159]
_cell_length_c [9.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMnPO4F]
_chemical_formula_sum '[Li8 Mn8 P8 O32 F8]'
_cell_volume [707.8441]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2122 0.7519 0.6462 1
Li Li1 4 0.3014 0.1185 0.4841 1
Mn Mn2 4 0.0904 0.2780 0.6251 1
Mn Mn3 4 0.4939 0.3974 0.7671 1
P P4 4 0.3232 0.6295 0.4545 1
P P5 4 0.4708 0.0927 0.3406 1
O O6 4 0.0171 0.2125 0.7851 1
O O7 4 0.0707 0.4530 0.0120 1
O O8 4 0.2301 0.5657 0.2845 1
O O9 4 0.2834 0.1847 0.0122 1
O O10 4 0.3506 0.4284 0.5634 1
O O11 4 0.3567 0.1414 0.3325 1
O O12 4 0.4388 0.6769 0.4492 1
O O13 4 0.4658 0.0919 0.7297 1
F F14 4 0.1198 0.0301 0.1878 1
F F15 4 0.1394 0.1564 0.4584 1
] | 0.958 | 0.02 | 0.3071 | 0.0264 |
MP | Na3B5S9 | data_[Na48B80S144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [14.5513]
_cell_length_b [14.5513]
_cell_length_c [26.3474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Na3B5S9]
_chemical_formula_sum '[Na48 B80 S144]'
_cell_volume [5578.7805]
_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
[
Na Na0 16 0.0000 0.2500 0.1250 1
Na Na1 16 0.0867 0.2500 0.3750 1
Na Na2 16 0.2039 0.2961 0.0000 1
B B3 32 0.0245 0.1508 0.5001 1
B B4 32 0.1216 0.1680 0.9169 1
B B5 16 0.0000 0.0000 0.0846 1
S S6 32 0.0353 0.7385 0.2918 1
S S7 32 0.0624 0.0825 0.8723 1
S S8 32 0.0650 0.0899 0.0433 1
S S9 32 0.1112 0.2842 0.2093 1
S S10 16 0.1959 0.2500 0.8750 1
] | 3.512 | 0.0 | 0.586 | 0.0 |
MP | CsEr6CI12 | data_[Cs3Er18C3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.3075]
_cell_length_b [11.3075]
_cell_length_c [20.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsEr6CI12]
_chemical_formula_sum '[Cs3 Er18 C3 I36]'
_cell_volume [2307.3129]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 -0.0000 0.0000 0.5000 1
Er Er1 18 0.0398 0.8433 0.9314 1
C C2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0439 0.8076 0.1676 1
I I4 18 0.0542 0.8092 0.6646 1
] | 0.22 | 0.0 | 0.116 | 0.0 |
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