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 | Ti2FeOs | data_[Ti4Fe2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.0667]
_cell_length_b [10.6420]
_cell_length_c [14.7258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2FeOs]
_chemical_formula_sum '[Ti4 Fe2 Os2]'
_cell_volume [1420.8660]
_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 4 0.2461 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.045 | 3.851 | 0.0347 | 0.8776 |
MP | LiCrSiO4 | data_[Li4Cr4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5788]
_cell_length_b [5.8455]
_cell_length_c [7.9675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCrSiO4]
_chemical_formula_sum '[Li4 Cr4 Si4 O16]'
_cell_volume [259.8233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Si Si2 4 0.0000 0.2500 0.1354 1
O O3 8 0.0000 0.0150 0.2489 1
O O4 8 0.2444 0.2500 0.0076 1
] | 2.124 | 0.059 | 0.4685 | 0.0618 |
MP | CsGdZnTe3 | data_[Cs4Gd4Zn4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5223]
_cell_length_b [16.9877]
_cell_length_c [11.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsGdZnTe3]
_chemical_formula_sum '[Cs4 Gd4 Zn4 Te12]'
_cell_volume [910.3267]
_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 0.2558 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4600 0.7500 1
Te Te3 8 0.0000 0.3782 0.5587 1
Te Te4 4 0.0000 0.0580 0.7500 1
] | 0.874 | 0.0 | 0.291 | 0.0 |
MP | Ti3Fe2(BiO3)6 | data_[Ti6Fe4Bi12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7414]
_cell_length_b [5.5725]
_cell_length_c [24.6692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3Fe2(BiO3)6]
_chemical_formula_sum '[Ti6 Fe4 Bi12 O36]'
_cell_volume [784.9066]
_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 0.1819 0.5000 0.3357 1
Ti Ti1 2 0.3488 0.0000 0.6673 1
Ti Ti2 2 0.4370 0.0000 0.8343 1
Fe Fe3 2 0.0084 0.5000 0.9988 1
Fe Fe4 2 0.0942 0.5000 0.1656 1
Bi Bi5 2 0.0408 0.0000 0.9257 1
Bi Bi6 2 0.1339 0.0000 0.0920 1
Bi Bi7 2 0.2139 0.0000 0.2562 1
Bi Bi8 2 0.3328 0.0000 0.4522 1
Bi Bi9 2 0.3907 0.5000 0.5545 1
Bi Bi10 2 0.4500 0.5000 0.7483 1
O O11 4 0.0596 0.2491 0.5018 1
O O12 4 0.0633 0.2424 0.6800 1
O O13 4 0.1341 0.2421 0.8334 1
O O14 4 0.2225 0.2358 0.9917 1
O O15 4 0.3064 0.2340 0.1586 1
O O16 4 0.3881 0.2413 0.3216 1
O O17 2 0.0073 0.5000 0.0795 1
O O18 2 0.0878 0.5000 0.2452 1
O O19 2 0.1838 0.5000 0.4073 1
O O20 2 0.2759 0.0000 0.5943 1
O O21 2 0.3347 0.0000 0.7553 1
O O22 2 0.4178 0.0000 0.9133 1
] | 1.577 | 0.053 | 0.404 | 0.0569 |
MP | Nd3U(ClO2)3 | data_[Nd6U2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4606]
_cell_length_b [9.4606]
_cell_length_c [5.5811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Nd3U(ClO2)3]
_chemical_formula_sum '[Nd6 U2 Cl6 O12]'
_cell_volume [432.5999]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.0903 0.6852 0.7500 1
U U1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0592 0.8116 0.2500 1
O O3 12 0.1508 0.5163 0.0057 1
] | 1.416 | 0.014 | 0.3819 | 0.0199 |
MP | LiBi2(SO4)3 | data_[Li4Bi8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9416]
_cell_length_b [9.8598]
_cell_length_c [15.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBi2(SO4)3]
_chemical_formula_sum '[Li4 Bi8 S12 O48]'
_cell_volume [1123.9652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0088 0.2265 0.3212 1
Bi Bi1 4 0.1885 0.5505 0.4025 1
Bi Bi2 4 0.3746 0.5364 0.1165 1
S S3 4 0.0447 0.0974 0.6568 1
S S4 4 0.2405 0.6222 0.6503 1
S S5 4 0.4376 0.2231 0.4946 1
O O6 4 0.0651 0.2138 0.7217 1
O O7 4 0.0893 0.5325 0.2202 1
O O8 4 0.1045 0.5912 0.6750 1
O O9 4 0.1457 0.5874 0.9380 1
O O10 4 0.1507 0.6097 0.5352 1
O O11 4 0.1714 0.1111 0.6239 1
O O12 4 0.2443 0.2234 0.4537 1
O O13 4 0.3006 0.7344 0.1836 1
O O14 4 0.3972 0.5263 0.7061 1
O O15 4 0.4643 0.1986 0.4086 1
O O16 4 0.4672 0.6152 0.9226 1
O O17 4 0.4791 0.6411 0.4577 1
] | 0.62 | 0.111 | 0.2356 | 0.1005 |
MP | Ho2Te3 | data_[Ho2Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.5910]
_cell_length_b [9.5910]
_cell_length_c [35.7924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ho2Te3]
_chemical_formula_sum '[Ho2 Te3]'
_cell_volume [3292.4762]
_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
[
Ho Ho0 2 0.5000 0.5000 0.2845 1
Te Te1 2 0.5000 0.5000 0.3577 1
Te Te2 1 0.5000 0.5000 0.0000 1
] | 0.092 | 2.807 | 0.0604 | 0.7681 |
MP | Li2FeO2F | data_[Li16Fe8O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1526]
_cell_length_b [8.9499]
_cell_length_c [9.8695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2FeO2F]
_chemical_formula_sum '[Li16 Fe8 O16 F8]'
_cell_volume [448.3032]
_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 0.2364 0.7531 0.2505 1
Li Li1 4 0.2403 0.9031 0.7570 1
Li Li2 4 0.2432 0.5906 0.7535 1
Li Li3 2 0.0000 0.2572 0.0000 1
Li Li4 2 0.0000 0.9087 0.0000 1
Fe Fe5 2 0.0000 0.0813 0.5000 1
Fe Fe6 2 0.0000 0.4152 0.5000 1
Fe Fe7 2 0.0000 0.6113 0.0000 1
Fe Fe8 2 0.0000 0.7480 0.5000 1
O O9 4 0.1228 0.7439 0.8803 1
O O10 4 0.1269 0.2485 0.3835 1
O O11 4 0.1287 0.9149 0.3836 1
O O12 4 0.1294 0.5816 0.3851 1
F F13 4 0.1166 0.4237 0.8813 1
F F14 4 0.1311 0.0800 0.8783 1
] | 1.915 | 0.059 | 0.4456 | 0.0618 |
MP | K2Sr(PO3)4 | data_[K4Sr2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [7.5663]
_cell_length_b [7.5663]
_cell_length_c [10.2981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [K2Sr(PO3)4]
_chemical_formula_sum '[K4 Sr2 P8 O24]'
_cell_volume [589.5634]
_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 0.0000 0.0000 0.3259 1
Sr Sr1 2 0.0000 0.5000 0.7500 1
P P2 8 0.1575 0.2181 0.0329 1
O O3 8 0.0527 0.8060 0.0653 1
O O4 8 0.1171 0.6896 0.5437 1
O O5 8 0.1896 0.7521 0.8389 1
] | 5.609 | 0.0 | 0.702 | 0.0 |
MP | HgSb2F13 | data_[Hg4Sb8F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2374]
_cell_length_b [9.9912]
_cell_length_c [9.9146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgSb2F13]
_chemical_formula_sum '[Hg4 Sb8 F52]'
_cell_volume [1037.7538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2400 0.0901 0.4811 1
Sb Sb1 4 0.0547 0.7306 0.8821 1
Sb Sb2 4 0.4149 0.0831 0.2311 1
F F3 4 0.0324 0.5655 0.7790 1
F F4 4 0.0423 0.1533 0.5094 1
F F5 4 0.0800 0.6150 0.4983 1
F F6 4 0.1054 0.2058 0.2593 1
F F7 4 0.1527 0.6949 0.2775 1
F F8 4 0.2079 0.6431 0.0173 1
F F9 4 0.2564 0.0445 0.7351 1
F F10 4 0.2829 0.1913 0.0891 1
F F11 4 0.2865 0.5138 0.7823 1
F F12 4 0.4029 0.2038 0.3783 1
F F13 4 0.4031 0.5450 0.5869 1
F F14 4 0.4556 0.0203 0.6221 1
F F15 4 0.4571 0.6877 0.3000 1
] | 0.202 | 0.0 | 0.109 | 0.0 |
MP | Li5FeF8 | data_[Li10Fe2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8655]
_cell_length_b [8.4068]
_cell_length_c [6.0060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li5FeF8]
_chemical_formula_sum '[Li10 Fe2 F16]'
_cell_volume [296.1573]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2249 1
Li Li1 2 0.0000 0.5000 0.0000 1
Fe Fe2 2 0.0000 0.5000 0.5000 1
F F3 8 0.2240 0.5000 0.2608 1
F F4 4 0.0000 0.2664 0.0000 1
F F5 4 0.0000 0.2673 0.5000 1
] | 3.868 | 0.043 | 0.6095 | 0.0483 |
MP | Hg2C2N2O | data_[Hg8C8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.0947]
_cell_length_b [4.2262]
_cell_length_c [7.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hg2C2N2O]
_chemical_formula_sum '[Hg8 C8 N8 O4]'
_cell_volume [578.0256]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0216 0.2500 0.1986 1
Hg Hg1 4 0.1535 0.7500 0.8662 1
C C2 4 0.0805 0.2500 0.4358 1
C C3 4 0.2445 0.7500 0.7178 1
N N4 4 0.1075 0.2500 0.5824 1
N N5 4 0.2061 0.2500 0.1215 1
O O6 4 0.0585 0.7500 0.9990 1
] | 3.148 | 0.491 | 0.5597 | 0.2922 |
MP | Sr3InRhO6 | data_[Sr18In6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7392]
_cell_length_b [9.7392]
_cell_length_c [11.5862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3InRhO6]
_chemical_formula_sum '[Sr18 In6 Rh6 O36]'
_cell_volume [951.7284]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3687 0.2500 1
In In1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0202 0.1751 0.3853 1
] | 1.501 | 0.0 | 0.3938 | 0.0 |
MP | KRb2InF6 | data_[K2Rb4In2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5551]
_cell_length_b [6.5513]
_cell_length_c [11.3574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KRb2InF6]
_chemical_formula_sum '[K2 Rb4 In2 F12]'
_cell_volume [398.5386]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2495 0.0280 0.7512 1
K K1 2 0.5000 0.0000 0.5000 1
In In2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1436 0.2349 0.4645 1
F F4 4 0.2286 0.6829 0.4665 1
F F5 4 0.2892 0.0164 0.2233 1
] | 5.559 | 0.0 | 0.6998 | 0.0 |
MP | CoO | data_[Co4O4]
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 [F-43m]
_cell_length_a [4.5986]
_cell_length_b [4.5986]
_cell_length_c [4.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CoO]
_chemical_formula_sum '[Co4 O4]'
_cell_volume [97.2480]
_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 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.5000 1
] | 0.588 | 0.0 | 0.2278 | 0.0 |
MP | Cs3Li2Al(MoO4)4 | data_[Cs12Li8Al4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.6147]
_cell_length_b [12.6147]
_cell_length_c [12.3064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Cs3Li2Al(MoO4)4]
_chemical_formula_sum '[Cs12 Li8 Al4 Mo16 O64]'
_cell_volume [1958.3403]
_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 0.1380 0.7500 0.6250 1
Cs Cs1 4 0.0000 0.0000 0.0000 1
Li Li2 8 0.1244 0.2500 0.1250 1
Al Al3 4 0.0000 0.0000 0.5000 1
Mo Mo4 16 0.0944 0.6505 0.9681 1
O O5 16 0.0303 0.1633 0.2156 1
O O6 16 0.0722 0.1771 0.8007 1
O O7 16 0.0795 0.5815 0.8332 1
O O8 16 0.1568 0.7235 0.2962 1
] | 4.29 | 0.007 | 0.635 | 0.0115 |
MP | Hg3AsO4 | data_[Hg24As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5249]
_cell_length_b [8.8257]
_cell_length_c [14.0067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3AsO4]
_chemical_formula_sum '[Hg24 As8 O32]'
_cell_volume [1274.4465]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0550 0.7447 0.9612 1
Hg Hg1 4 0.0900 0.0690 0.6652 1
Hg Hg2 4 0.1893 0.6117 0.6976 1
Hg Hg3 4 0.2718 0.0871 0.3349 1
Hg Hg4 4 0.4836 0.0559 0.8617 1
Hg Hg5 4 0.4899 0.2303 0.0969 1
As As6 4 0.1606 0.0838 0.9059 1
As As7 4 0.3666 0.5979 0.0951 1
O O8 4 0.0224 0.1947 0.8809 1
O O9 4 0.1672 0.5356 0.5041 1
O O10 4 0.1764 0.5282 0.3070 1
O O11 4 0.2170 0.6699 0.1104 1
O O12 4 0.2920 0.2094 0.9311 1
O O13 4 0.3720 0.5996 0.9733 1
O O14 4 0.3752 0.0800 0.6467 1
O O15 4 0.4929 0.7014 0.1654 1
] | 1.816 | 0.003 | 0.434 | 0.0058 |
MP | Ca(PrS2)2 | data_[Ca4Pr8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6129]
_cell_length_b [8.6129]
_cell_length_c [8.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca(PrS2)2]
_chemical_formula_sum '[Ca4 Pr8 S16]'
_cell_volume [642.8079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Pr Pr1 8 0.1293 0.7500 0.6250 1
S S2 16 0.0736 0.8216 0.3036 1
] | 2.057 | 0.013 | 0.4614 | 0.0188 |
MP | AgHg3As2Cl3 | data_[Ag12Hg36As24Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.1688]
_cell_length_b [9.3860]
_cell_length_c [15.1923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgHg3As2Cl3]
_chemical_formula_sum '[Ag12 Hg36 As24 Cl36]'
_cell_volume [2981.0642]
_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
[
Ag Ag0 8 0.1686 0.2223 0.2744 1
Ag Ag1 4 0.0000 0.3446 0.7500 1
Hg Hg2 8 0.1649 0.4994 0.9984 1
Hg Hg3 8 0.1688 0.0014 0.5008 1
Hg Hg4 8 0.1688 0.7121 0.2492 1
Hg Hg5 4 0.0000 0.0000 0.0000 1
Hg Hg6 4 0.0000 0.2003 0.2500 1
Hg Hg7 4 0.0000 0.5000 0.0000 1
As As8 8 0.0668 0.1364 0.4487 1
As As9 8 0.1004 0.3566 0.5518 1
As As10 8 0.2310 0.3579 0.9466 1
Cl Cl11 8 0.0614 0.2600 0.9369 1
Cl Cl12 8 0.0760 0.4234 0.2487 1
Cl Cl13 8 0.1143 0.0105 0.7511 1
Cl Cl14 8 0.2351 0.3821 0.2415 1
Cl Cl15 4 0.2500 0.2500 0.5000 1
] | 0.784 | 0.001 | 0.2726 | 0.0024 |
MP | YZr4O9 | data_[Y1Zr4O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2544]
_cell_length_b [6.1681]
_cell_length_c [6.3580]
_cell_angle_alpha [80.7177]
_cell_angle_beta [68.9322]
_cell_angle_gamma [67.6410]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YZr4O9]
_chemical_formula_sum '[Y1 Zr4 O9]'
_cell_volume [177.7599]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.1874 0.3673 0.2093 1
Zr Zr1 1 0.4324 0.7990 0.4214 1
Zr Zr2 1 0.5481 0.2164 0.6384 1
Zr Zr3 1 0.8350 0.6124 0.7604 1
Zr Zr4 1 0.9423 0.0275 0.0040 1
O O5 1 0.1365 0.3052 0.8776 1
O O6 1 0.1830 0.9947 0.2169 1
O O7 1 0.2415 0.5328 0.4891 1
O O8 1 0.4269 0.8665 0.7484 1
O O9 1 0.5827 0.1062 0.3278 1
O O10 1 0.6117 0.3458 0.9311 1
O O11 1 0.7588 0.4643 0.4992 1
O O12 1 0.8347 0.7121 0.0901 1
O O13 1 0.9291 0.9497 0.6864 1
] | 0.076 | 0.068 | 0.0522 | 0.069 |
MP | Dy4B4O11F2 | data_[Dy16B16O44F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [C2/c]
_cell_length_a [13.5248]
_cell_length_b [4.6278]
_cell_length_c [13.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy4B4O11F2]
_chemical_formula_sum '[Dy16 B16 O44 F8]'
_cell_volume [855.4090]
_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 8 0.0589 0.4824 0.8702 1
Dy Dy1 8 0.2195 0.4852 0.6304 1
B B2 8 0.0937 0.0256 0.7137 1
B B3 8 0.0961 0.0425 0.0228 1
O O4 8 0.0788 0.3338 0.0335 1
O O5 8 0.0879 0.1379 0.6049 1
O O6 8 0.0984 0.2808 0.2236 1
O O7 8 0.1157 0.0638 0.4319 1
O O8 8 0.1762 0.1865 0.7571 1
O O9 4 0.0000 0.1601 0.7500 1
F F10 8 0.2310 0.4728 0.9242 1
] | 5.476 | 0.031 | 0.696 | 0.0374 |
MP | SnB4O7 | data_[Sn2B8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.9827]
_cell_length_b [4.4943]
_cell_length_c [4.2797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [SnB4O7]
_chemical_formula_sum '[Sn2 B8 O14]'
_cell_volume [211.2416]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.1665 0.1048 1
B B1 4 0.1226 0.6722 0.5565 1
B B2 4 0.2488 0.8241 0.0259 1
O O3 4 0.1377 0.7319 0.8852 1
O O4 4 0.1442 0.3602 0.4799 1
O O5 4 0.2178 0.8729 0.3793 1
O O6 2 0.0000 0.7640 0.4483 1
] | 3.572 | 0.0 | 0.5901 | 0.0 |
MP | LiMn2CoO6 | data_[Li2Mn4Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7659]
_cell_length_b [2.9389]
_cell_length_c [5.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn2CoO6]
_chemical_formula_sum '[Li2 Mn4 Co2 O12]'
_cell_volume [214.9561]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.1685 0.5000 0.8196 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0153 0.5000 0.7459 1
O O4 4 0.1549 0.0000 0.6017 1
O O5 4 0.1735 0.0000 0.0429 1
] | 1.398 | 0.053 | 0.3793 | 0.0569 |
MP | Ba3MnSb2O9 | data_[Ba12Mn4Sb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9959]
_cell_length_b [10.3703]
_cell_length_c [14.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3MnSb2O9]
_chemical_formula_sum '[Ba12 Mn4 Sb8 O36]'
_cell_volume [921.8648]
_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 0.0064 0.3327 0.5881 1
Ba Ba1 4 0.0000 0.0027 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Sb Sb3 8 0.0118 0.3338 0.1528 1
O O4 8 0.0262 0.1707 0.0860 1
O O5 8 0.2175 0.4143 0.4249 1
O O6 8 0.2205 0.2604 0.2579 1
O O7 8 0.2314 0.0858 0.9051 1
O O8 4 0.0000 0.4816 0.2500 1
] | 1.51 | 0.0 | 0.395 | 0.0 |
MP | Li15Fe15SiO32 | data_[Li15Fe15Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6867]
_cell_length_b [10.6304]
_cell_length_c [10.6780]
_cell_angle_alpha [90.4593]
_cell_angle_beta [90.0789]
_cell_angle_gamma [90.1171]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li15Fe15SiO32]
_chemical_formula_sum '[Li15 Fe15 Si1 O32]'
_cell_volume [758.9840]
_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 0.0009 0.1589 0.8390 1
Li Li1 1 0.0025 0.6622 0.8946 1
Li Li2 1 0.2485 0.0935 0.0960 1
Li Li3 1 0.2491 0.1593 0.5947 1
Li Li4 1 0.2497 0.6609 0.6581 1
Li Li5 1 0.2533 0.5997 0.1668 1
Li Li6 1 0.4955 0.9053 0.6503 1
Li Li7 1 0.4995 0.4034 0.5941 1
Li Li8 1 0.5014 0.3396 0.0952 1
Li Li9 1 0.5143 0.8383 0.1674 1
Li Li10 1 0.7501 0.3418 0.3418 1
Li Li11 1 0.7509 0.4033 0.8412 1
Li Li12 1 0.7548 0.9046 0.8995 1
Li Li13 1 0.9965 0.0938 0.3392 1
Li Li14 1 0.9981 0.5934 0.4106 1
Fe Fe15 1 0.0007 0.4089 0.5907 1
Fe Fe16 1 0.0039 0.3382 0.0921 1
Fe Fe17 1 0.2448 0.8335 0.3989 1
Fe Fe18 1 0.2463 0.9100 0.9095 1
Fe Fe19 1 0.2486 0.3384 0.3396 1
Fe Fe20 1 0.2527 0.4046 0.8380 1
Fe Fe21 1 0.4993 0.0917 0.3385 1
Fe Fe22 1 0.5009 0.5866 0.4151 1
Fe Fe23 1 0.5010 0.6616 0.9103 1
Fe Fe24 1 0.5011 0.1576 0.8407 1
Fe Fe25 1 0.7470 0.6576 0.6635 1
Fe Fe26 1 0.7493 0.1608 0.5936 1
Fe Fe27 1 0.7520 0.5960 0.1652 1
Fe Fe28 1 0.7554 0.0894 0.0900 1
Fe Fe29 1 0.9965 0.9046 0.6593 1
Si Si30 1 0.0001 0.8458 0.1553 1
O O31 1 0.0096 0.4000 0.4126 1
O O32 1 0.0134 0.3424 0.9137 1
O O33 1 0.0162 0.8429 0.8312 1
O O34 1 0.0191 0.8904 0.3026 1
O O35 1 0.2078 0.8993 0.0875 1
O O36 1 0.2325 0.8453 0.5776 1
O O37 1 0.2383 0.3441 0.6672 1
O O38 1 0.2402 0.4033 0.1684 1
O O39 1 0.2583 0.1667 0.4000 1
O O40 1 0.2598 0.0881 0.9054 1
O O41 1 0.2614 0.5841 0.8501 1
O O42 1 0.2631 0.6595 0.3490 1
O O43 1 0.4688 0.9163 0.3327 1
O O44 1 0.4865 0.8339 0.8541 1
O O45 1 0.4893 0.4064 0.4041 1
O O46 1 0.4905 0.3291 0.9021 1
O O47 1 0.5060 0.5937 0.5936 1
O O48 1 0.5097 0.0980 0.6693 1
O O49 1 0.5140 0.6610 0.0897 1
O O50 1 0.5160 0.1496 0.1645 1
O O51 1 0.7386 0.1545 0.4151 1
O O52 1 0.7394 0.5975 0.8368 1
O O53 1 0.7397 0.6347 0.3361 1
O O54 1 0.7421 0.0944 0.9127 1
O O55 1 0.7526 0.8294 0.6170 1
O O56 1 0.7626 0.3327 0.6552 1
O O57 1 0.7649 0.4175 0.1485 1
O O58 1 0.7914 0.9083 0.0986 1
O O59 1 0.9880 0.0849 0.6559 1
O O60 1 0.9894 0.6930 0.1162 1
O O61 1 0.9894 0.1678 0.1556 1
O O62 1 0.9907 0.5874 0.6027 1
] | 1.906 | 0.095 | 0.4446 | 0.0893 |
MP | La2Ta3(SO4)2 | data_[La8Ta12S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.9650]
_cell_length_b [11.8978]
_cell_length_c [7.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [La2Ta3(SO4)2]
_chemical_formula_sum '[La8 Ta12 S8 O32]'
_cell_volume [912.9683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2069 0.3356 0.0000 1
La La1 4 0.2299 0.3453 0.5000 1
Ta Ta2 8 0.1364 0.5809 0.2502 1
Ta Ta3 4 0.0000 0.0000 0.2864 1
S S4 4 0.0179 0.1531 0.5000 1
S S5 4 0.0189 0.1322 0.0000 1
O O6 8 0.0562 0.3970 0.2555 1
O O7 8 0.1970 0.9750 0.2654 1
O O8 8 0.2131 0.7234 0.2500 1
O O9 4 0.1340 0.5536 0.0000 1
O O10 4 0.1510 0.5492 0.5000 1
] | 0.797 | 0.0 | 0.2753 | 0.0 |
MP | BaSmC2O6F | data_[Ba6Sm6C12O36F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
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 [R-3m]
_cell_length_a [5.0686]
_cell_length_b [5.0686]
_cell_length_c [38.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaSmC2O6F]
_chemical_formula_sum '[Ba6 Sm6 C12 O36 F6]'
_cell_volume [855.5317]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 -0.0000 -0.0000 0.5000 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Sm Sm2 6 0.0000 0.0000 0.2549 1
C C3 6 0.0000 0.0000 0.1253 1
C C4 6 0.0000 0.0000 0.3935 1
O O5 18 0.0380 0.5190 0.5404 1
O O6 18 0.0388 0.5194 0.2723 1
F F7 6 0.0000 0.0000 0.3141 1
] | 4.296 | 0.0 | 0.6354 | 0.0 |
MP | Fe10O9F11 | data_[Fe20O18F22]
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 [Amm2]
_cell_length_a [15.4170]
_cell_length_b [7.0811]
_cell_length_c [6.4229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe10O9F11]
_chemical_formula_sum '[Fe20 O18 F22]'
_cell_volume [701.1833]
_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
[
Fe Fe0 4 0.1003 0.0000 0.0000 1
Fe Fe1 4 0.1978 0.0000 0.4994 1
Fe Fe2 4 0.3019 0.0000 0.9947 1
Fe Fe3 4 0.3936 0.0000 0.4886 1
Fe Fe4 2 0.0000 0.0000 0.5002 1
Fe Fe5 2 0.5000 0.0000 0.0239 1
O O6 4 0.0993 0.0000 0.2993 1
O O7 4 0.0996 0.0000 0.7002 1
O O8 4 0.2969 0.0000 0.2940 1
O O9 4 0.2994 0.0000 0.6976 1
O O10 2 0.5000 0.0000 0.3274 1
F F11 8 0.1998 0.1924 0.9977 1
F F12 8 0.3956 0.2016 0.0000 1
F F13 4 0.0000 0.1929 0.9999 1
F F14 2 0.5000 0.0000 0.7105 1
] | 1.208 | 0.109 | 0.3503 | 0.0992 |
MP | AuS3(O3F)3 | data_[Au4S12O36F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1413]
_cell_length_b [9.6753]
_cell_length_c [10.0240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuS3(O3F)3]
_chemical_formula_sum '[Au4 S12 O36 F12]'
_cell_volume [1077.7338]
_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
[
Au Au0 4 0.1699 0.5037 0.1493 1
S S1 4 0.1098 0.1008 0.3511 1
S S2 4 0.1913 0.6083 0.4476 1
S S3 4 0.4249 0.1207 0.6888 1
O O4 4 0.0172 0.5113 0.8459 1
O O5 4 0.0873 0.2193 0.2701 1
O O6 4 0.1469 0.0264 0.9740 1
O O7 4 0.1520 0.7280 0.5168 1
O O8 4 0.1529 0.1371 0.4920 1
O O9 4 0.1833 0.6470 0.2977 1
O O10 4 0.3507 0.5098 0.1424 1
O O11 4 0.3656 0.2011 0.7837 1
O O12 4 0.4532 0.5760 0.7897 1
F F13 4 0.2168 0.0171 0.2987 1
F F14 4 0.3331 0.6022 0.4791 1
F F15 4 0.4182 0.2089 0.5547 1
] | 1.5 | 0.0 | 0.3936 | 0.0 |
MP | Na4Al2GaSi3BrO12 | data_[Na16Al8Ga4Si12Br4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.8122]
_cell_length_b [12.8103]
_cell_length_c [9.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Al2GaSi3BrO12]
_chemical_formula_sum '[Na16 Al8 Ga4 Si12 Br4 O48]'
_cell_volume [1486.3936]
_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 0.0650 0.2498 0.3161 1
Na Na1 4 0.2497 0.0652 0.6848 1
Na Na2 4 0.2509 0.4346 0.6840 1
Na Na3 4 0.4344 0.2510 0.3150 1
Al Al4 4 0.0004 0.0000 0.2500 1
Al Al5 4 0.3744 0.1252 0.0000 1
Ga Ga6 4 0.1253 0.3744 0.9998 1
Si Si7 4 0.1250 0.1228 0.0003 1
Si Si8 4 0.3772 0.3750 0.9997 1
Si Si9 4 0.4978 0.0003 0.2500 1
Br Br10 4 0.2500 0.2499 0.5000 1
O O11 4 0.0344 0.3970 0.8459 1
O O12 4 0.0466 0.1035 0.8598 1
O O13 4 0.1015 0.4629 0.1566 1
O O14 4 0.1029 0.2405 0.0654 1
O O15 4 0.1044 0.0433 0.1391 1
O O16 4 0.2447 0.1049 0.9417 1
O O17 4 0.2594 0.3972 0.9348 1
O O18 4 0.3952 0.2551 0.0581 1
O O19 4 0.3967 0.4534 0.1405 1
O O20 4 0.3994 0.0391 0.1480 1
O O21 4 0.4567 0.3957 0.8606 1
O O22 4 0.4582 0.0991 0.8497 1
] | 4.374 | 0.001 | 0.6398 | 0.0024 |
MP | Sn2(PO3)5 | data_[Sn4P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4794]
_cell_length_b [9.3506]
_cell_length_c [13.7487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sn2(PO3)5]
_chemical_formula_sum '[Sn4 P10 O30]'
_cell_volume [648.3425]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0594 0.2894 0.9279 1
Sn Sn1 2 0.9789 0.2874 0.5794 1
P P2 2 0.0179 0.0116 0.7517 1
P P3 2 0.3240 0.1935 0.4221 1
P P4 2 0.4355 0.4796 0.3470 1
P P5 2 0.5169 0.4679 0.1459 1
P P6 2 0.7041 0.1972 0.0865 1
O O7 2 0.1168 0.0903 0.6796 1
O O8 2 0.1249 0.1685 0.4699 1
O O9 2 0.2454 0.1020 0.3145 1
O O10 2 0.2600 0.3884 0.8253 1
O O11 2 0.2742 0.4539 0.0432 1
O O12 2 0.2771 0.3550 0.3771 1
O O13 2 0.4218 0.1715 0.0099 1
O O14 2 0.4256 0.4121 0.2373 1
O O15 2 0.6134 0.1673 0.4859 1
O O16 2 0.6472 0.3897 0.6718 1
O O17 2 0.7179 0.4942 0.4251 1
O O18 2 0.7301 0.3477 0.1471 1
O O19 2 0.7658 0.0873 0.1827 1
O O20 2 0.9203 0.1907 0.0446 1
O O21 2 0.9289 0.0946 0.8264 1
] | 0.023 | 0.036 | 0.0205 | 0.042 |
MP | TeC6(ClF7)2 | data_[Te4C24Cl8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8620]
_cell_length_b [9.4071]
_cell_length_c [8.3877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeC6(ClF7)2]
_chemical_formula_sum '[Te4 C24 Cl8 F56]'
_cell_volume [1505.9646]
_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
[
Te Te0 4 0.0000 0.3613 0.7500 1
C C1 8 0.0787 0.1875 0.7149 1
C C2 8 0.1451 0.2632 0.6910 1
C C3 8 0.2118 0.1671 0.7159 1
Cl Cl4 8 0.0572 0.3396 0.0536 1
F F5 8 0.0486 0.1066 0.5815 1
F F6 8 0.0955 0.1037 0.8513 1
F F7 8 0.1290 0.3174 0.5344 1
F F8 8 0.1620 0.3730 0.8018 1
F F9 8 0.1967 0.0538 0.6129 1
F F10 8 0.2348 0.1204 0.8737 1
F F11 8 0.2366 0.2564 0.3194 1
] | 3.332 | 0.209 | 0.5733 | 0.1611 |
MP | PrNb3O9 | data_[Pr4Nb12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4444]
_cell_length_b [7.7379]
_cell_length_c [16.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrNb3O9]
_chemical_formula_sum '[Pr4 Nb12 O36]'
_cell_volume [701.6208]
_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
[
Pr Pr0 4 0.0333 0.2500 0.4678 1
Nb Nb1 4 0.0084 0.0295 0.7487 1
Nb Nb2 4 0.4724 0.0172 0.0999 1
Nb Nb3 4 0.4797 0.5011 0.1003 1
O O4 4 0.0969 0.2449 0.2409 1
O O5 4 0.1503 0.5539 0.1435 1
O O6 4 0.1543 0.5615 0.6436 1
O O7 4 0.2638 0.5375 0.9829 1
O O8 4 0.2643 0.5360 0.4830 1
O O9 4 0.3169 0.5487 0.3111 1
O O10 4 0.3200 0.5536 0.8102 1
O O11 4 0.3515 0.2492 0.5808 1
O O12 4 0.4390 0.2486 0.4048 1
] | 2.848 | 0.007 | 0.5359 | 0.0115 |
MP | Na2N2O3 | data_[Na12N12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.2567]
_cell_length_b [4.3348]
_cell_length_c [12.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2N2O3]
_chemical_formula_sum '[Na12 N12 O18]'
_cell_volume [612.7889]
_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 4 0.0141 0.6884 0.7805 1
Na Na1 4 0.1625 0.1063 0.0712 1
Na Na2 4 0.1688 0.1057 0.5947 1
N N3 4 0.1762 0.2193 0.8143 1
N N4 4 0.1770 0.1940 0.3440 1
N N5 2 0.0000 0.7282 0.5000 1
N N6 2 0.0000 0.7355 0.0000 1
O O7 4 0.0558 0.5738 0.5897 1
O O8 4 0.1110 0.2368 0.2402 1
O O9 4 0.1632 0.9371 0.3881 1
O O10 4 0.1874 0.9937 0.8839 1
O O11 2 0.0000 0.4429 0.0000 1
] | 0.465 | 0.235 | 0.1954 | 0.1754 |
MP | KRb2InF6 | data_[K4Rb8In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2968]
_cell_length_b [9.2968]
_cell_length_c [9.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2InF6]
_chemical_formula_sum '[K4 Rb8 In4 F24]'
_cell_volume [803.5254]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2266 1
] | 5.319 | 0.016 | 0.6887 | 0.0221 |
MP | Li4Co2(PO4)3 | data_[Li16Co8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.1727]
_cell_length_b [8.9120]
_cell_length_c [8.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li4Co2(PO4)3]
_chemical_formula_sum '[Li16 Co8 P12 O48]'
_cell_volume [948.6867]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1796 0.2028 0.7611 1
Li Li1 8 0.2119 0.4485 0.9273 1
Co Co2 8 0.1055 0.2511 0.4574 1
P P3 8 0.1503 0.1063 0.1048 1
P P4 4 0.0000 0.4513 0.7500 1
O O5 8 0.0322 0.1536 0.0753 1
O O6 8 0.0737 0.4548 0.3578 1
O O7 8 0.0804 0.3465 0.6618 1
O O8 8 0.1679 0.0665 0.5918 1
O O9 8 0.1893 0.1565 0.2665 1
O O10 8 0.2249 0.1759 0.9766 1
] | 0.004 | 0.052 | 0.0051 | 0.056 |
MP | GaHO2 | data_[Ga2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0040]
_cell_length_b [4.3910]
_cell_length_c [4.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [GaHO2]
_chemical_formula_sum '[Ga2 H2 O4]'
_cell_volume [65.8001]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.7780 0.0019 1
H H1 2 0.0000 0.6912 0.5189 1
O O2 2 0.0000 0.5024 0.6414 1
O O3 2 0.0000 0.9911 0.3512 1
] | 3.002 | 0.014 | 0.5484 | 0.0199 |
MP | Mn(BO4)4 | data_[Mn2B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0913]
_cell_length_b [8.0700]
_cell_length_c [11.0376]
_cell_angle_alpha [97.2390]
_cell_angle_beta [101.8054]
_cell_angle_gamma [101.6519]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn(BO4)4]
_chemical_formula_sum '[Mn2 B8 O32]'
_cell_volume [596.2482]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3545 0.1260 0.2077 1
B B1 2 0.0087 0.2191 0.5907 1
B B2 2 0.0223 0.8183 0.1949 1
B B3 2 0.1869 0.4664 0.9061 1
B B4 2 0.3121 0.2761 0.7649 1
O O5 2 0.0117 0.3443 0.8888 1
O O6 2 0.0688 0.8081 0.5358 1
O O7 2 0.1125 0.8151 0.3277 1
O O8 2 0.1200 0.9296 0.8850 1
O O9 2 0.1385 0.9596 0.1464 1
O O10 2 0.1723 0.1393 0.8051 1
O O11 2 0.2126 0.2844 0.6329 1
O O12 2 0.2257 0.6250 0.9800 1
O O13 2 0.2384 0.2626 0.3142 1
O O14 2 0.3332 0.4391 0.8449 1
O O15 2 0.3548 0.6510 0.3590 1
O O16 2 0.4076 0.2003 0.0893 1
O O17 2 0.4155 0.1516 0.5521 1
O O18 2 0.4268 0.3415 0.3418 1
O O19 2 0.4798 0.9611 0.7179 1
O O20 2 0.4937 0.7638 0.2247 1
] | 0.246 | 0.962 | 0.1257 | 0.4441 |
MP | Sm3B5O12 | data_[Sm12B20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5394]
_cell_length_b [8.0796]
_cell_length_c [17.5997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3B5O12]
_chemical_formula_sum '[Sm12 B20 O48]'
_cell_volume [929.8945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0399 0.0210 0.9004 1
Sm Sm1 4 0.0102 0.2500 0.6915 1
B B2 8 0.1273 0.0998 0.2601 1
B B3 4 0.0941 0.2500 0.3861 1
B B4 4 0.1717 0.2500 0.5247 1
B B5 4 0.2038 0.7500 0.5207 1
O O6 8 0.1390 0.5434 0.2209 1
O O7 8 0.1546 0.0987 0.3380 1
O O8 8 0.1742 0.1003 0.0106 1
O O9 4 0.0320 0.7500 0.4588 1
O O10 4 0.0787 0.2500 0.2235 1
O O11 4 0.1102 0.7500 0.5962 1
O O12 4 0.1840 0.2500 0.8358 1
O O13 4 0.1986 0.7500 0.0864 1
O O14 4 0.2453 0.2500 0.4492 1
] | 3.735 | 0.081 | 0.601 | 0.079 |
MP | Ba2YF7 | data_[Ba8Y4F28]
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 [C2/c]
_cell_length_a [13.8236]
_cell_length_b [6.8044]
_cell_length_c [8.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2YF7]
_chemical_formula_sum '[Ba8 Y4 F28]'
_cell_volume [631.0974]
_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 0.1795 0.4938 0.7609 1
Y Y1 4 0.0000 0.0148 0.2500 1
F F2 8 0.0820 0.1394 0.5728 1
F F3 8 0.1261 0.2403 0.9539 1
F F4 8 0.1862 0.1165 0.3605 1
F F5 4 0.0000 0.3653 0.2500 1
] | 6.938 | 0.049 | 0.756 | 0.0535 |
MP | NiP2(H4O5)2 | data_[Ni2P4H16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [5.3396]
_cell_length_b [9.9197]
_cell_length_c [8.6674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP2(H4O5)2]
_chemical_formula_sum '[Ni2 P4 H16 O20]'
_cell_volume [380.5616]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
P P1 4 0.0962 0.2164 0.3355 1
H H2 4 0.1180 0.7219 0.0131 1
H H3 4 0.4178 0.0769 0.8392 1
H H4 4 0.4265 0.5496 0.2353 1
H H5 4 0.4539 0.1095 0.5963 1
O O6 4 0.0117 0.6708 0.3609 1
O O7 4 0.1380 0.1310 0.8641 1
O O8 4 0.1435 0.6675 0.1223 1
O O9 4 0.4028 0.1402 0.4711 1
O O10 4 0.4610 0.5357 0.7055 1
] | 3.78 | 0.0 | 0.6039 | 0.0 |
MP | Li5BiO4 | data_[Li40Bi8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [13.6564]
_cell_length_b [13.6564]
_cell_length_c [4.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li5BiO4]
_chemical_formula_sum '[Li40 Bi8 O32]'
_cell_volume [909.7282]
_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 16 0.1102 0.3555 0.5726 1
Li Li1 8 0.1281 0.1281 0.5000 1
Li Li2 8 0.2403 0.2403 0.0000 1
Li Li3 4 0.0000 0.5000 0.0941 1
Li Li4 2 0.0000 0.0000 0.0000 1
Li Li5 2 0.0000 0.0000 0.5000 1
Bi Bi6 8 0.0000 0.2274 0.0510 1
O O7 16 0.1389 0.2639 0.2817 1
O O8 8 0.0000 0.1168 0.7155 1
O O9 8 0.0000 0.3807 0.8414 1
] | 2.058 | 0.04 | 0.4615 | 0.0456 |
MP | AsCSF11 | data_[As4C4S4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3780]
_cell_length_b [11.3728]
_cell_length_c [11.9178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsCSF11]
_chemical_formula_sum '[As4 C4 S4 F44]'
_cell_volume [849.7351]
_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 0.1631 0.5161 0.2816 1
C C1 4 0.4883 0.2094 0.4843 1
S S2 4 0.3077 0.1732 0.0472 1
F F3 4 0.0031 0.5498 0.8341 1
F F4 4 0.0499 0.0271 0.1416 1
F F5 4 0.0938 0.2435 0.0157 1
F F6 4 0.1131 0.6584 0.2275 1
F F7 4 0.2192 0.1281 0.8475 1
F F8 4 0.3387 0.5756 0.4066 1
F F9 4 0.3571 0.1307 0.4262 1
F F10 4 0.3669 0.2175 0.1738 1
F F11 4 0.3842 0.6599 0.9278 1
F F12 4 0.3863 0.0007 0.7158 1
F F13 4 0.4005 0.7338 0.5826 1
] | 4.661 | 0.097 | 0.6556 | 0.0907 |
MP | Cr4Xe5F44 | data_[Cr16Xe20F176]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.3178]
_cell_length_b [16.3950]
_cell_length_c [17.2421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cr4Xe5F44]
_chemical_formula_sum '[Cr16 Xe20 F176]'
_cell_volume [3482.0613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.0795 0.6371 0.2287 1
Cr Cr1 8 0.1557 0.1072 0.1388 1
Xe Xe2 8 0.1099 0.6667 0.4530 1
Xe Xe3 8 0.1668 0.0776 0.7702 1
Xe Xe4 4 0.0000 0.0000 0.5000 1
F F5 8 0.0013 0.1622 0.9640 1
F F6 8 0.0072 0.0733 0.7834 1
F F7 8 0.0262 0.6939 0.1512 1
F F8 8 0.0323 0.0635 0.0883 1
F F9 8 0.0672 0.1169 0.2350 1
F F10 8 0.0821 0.5388 0.1777 1
F F11 8 0.0871 0.1050 0.5108 1
F F12 8 0.0894 0.7134 0.9490 1
F F13 8 0.0915 0.7158 0.3028 1
F F14 8 0.0997 0.5367 0.9122 1
F F15 8 0.1004 0.2051 0.1117 1
F F16 8 0.1365 0.1930 0.7949 1
F F17 8 0.1415 0.5677 0.3107 1
F F18 8 0.1486 0.1214 0.6635 1
F F19 8 0.1626 0.5577 0.4850 1
F F20 8 0.1789 0.0735 0.8848 1
F F21 8 0.1831 0.6217 0.7722 1
F F22 8 0.1967 0.0098 0.1845 1
F F23 8 0.1977 0.6981 0.5441 1
F F24 8 0.2258 0.6623 0.1947 1
F F25 8 0.2400 0.0942 0.0571 1
F F26 8 0.2462 0.1835 0.4029 1
] | 1.308 | 0.03 | 0.3659 | 0.0364 |
MP | LiCr2P3O10 | data_[Li2Cr4P6O20]
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 [P2_1/m]
_cell_length_a [4.7441]
_cell_length_b [8.6578]
_cell_length_c [9.4929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCr2P3O10]
_chemical_formula_sum '[Li2 Cr4 P6 O20]'
_cell_volume [381.0509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0417 0.5642 0.3305 1
P P2 2 0.3251 0.7500 0.8246 1
P P3 2 0.4198 0.2500 0.4501 1
P P4 2 0.4691 0.7500 0.1344 1
O O5 4 0.1530 0.6017 0.8158 1
O O6 4 0.2544 0.1028 0.4657 1
O O7 4 0.3020 0.6024 0.1438 1
O O8 2 0.2273 0.2500 0.7641 1
O O9 2 0.2779 0.7500 0.4485 1
O O10 2 0.4403 0.2500 0.0262 1
O O11 2 0.4675 0.2500 0.2852 1
] | 2.582 | 0.028 | 0.513 | 0.0345 |
MP | H2C(NO)2 | data_[H16C8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6943]
_cell_length_b [7.1400]
_cell_length_c [11.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H2C(NO)2]
_chemical_formula_sum '[H16 C8 N16 O16]'
_cell_volume [567.9289]
_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
[
H H0 4 0.1875 0.2897 0.3862 1
H H1 4 0.2011 0.0788 0.3093 1
H H2 4 0.2014 0.4212 0.6554 1
H H3 4 0.2145 0.5680 0.2959 1
C C4 4 0.1868 0.7828 0.6160 1
C C5 4 0.2366 0.6849 0.7203 1
N N6 4 0.1552 0.6854 0.5144 1
N N7 4 0.1707 0.9813 0.6114 1
N N8 4 0.2191 0.2201 0.3133 1
N N9 4 0.2379 0.4981 0.7245 1
O O10 4 0.0677 0.0573 0.5371 1
O O11 4 0.1141 0.5126 0.5180 1
O O12 4 0.1741 0.7671 0.4214 1
O O13 4 0.2432 0.9237 0.1868 1
] | 2.397 | 0.448 | 0.4959 | 0.275 |
MP | H2O | data_[H24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [7.6036]
_cell_length_b [7.6036]
_cell_length_c [7.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [H2O]
_chemical_formula_sum '[H24 O12]'
_cell_volume [357.6380]
_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
[
H H0 12 0.1225 0.3363 0.4788 1
H H1 6 0.0000 0.3308 0.1964 1
H H2 6 0.0000 0.4523 0.0106 1
O O3 6 0.0000 0.3266 0.0557 1
O O4 6 0.0000 0.3394 0.4296 1
] | 5.529 | 0.001 | 0.6984 | 0.0024 |
MP | SrCaDy4Be2O10 | data_[Sr2Ca2Dy8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Dy 1.2200 1.7500 1.1310
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3995]
_cell_length_b [7.0370]
_cell_length_c [9.3582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SrCaDy4Be2O10]
_chemical_formula_sum '[Sr2 Ca2 Dy8 Be4 O20]'
_cell_volume [421.4295]
_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 0.0825 0.5198 0.8247 1
Ca Ca1 2 0.4162 0.5164 0.3232 1
Dy Dy2 2 0.0719 0.9777 0.8214 1
Dy Dy3 2 0.0970 0.2548 0.5196 1
Dy Dy4 2 0.4053 0.2516 0.0223 1
Dy Dy5 2 0.4333 0.9666 0.3287 1
Be Be6 2 0.1965 0.7493 0.1038 1
Be Be7 2 0.3096 0.7539 0.6003 1
O O8 2 0.0230 0.2493 0.9889 1
O O9 2 0.1393 0.7440 0.2813 1
O O10 2 0.1615 0.2641 0.2816 1
O O11 2 0.1803 0.9468 0.5689 1
O O12 2 0.1998 0.5532 0.5685 1
O O13 2 0.3101 0.5527 0.0697 1
O O14 2 0.3235 0.9448 0.0779 1
O O15 2 0.3396 0.2440 0.7774 1
O O16 2 0.3704 0.7588 0.7769 1
O O17 2 0.4763 0.2521 0.4930 1
] | 4.066 | 0.062 | 0.6218 | 0.0643 |
MP | LaGaS3 | data_[La12Ga12S36]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4370]
_cell_length_b [10.6139]
_cell_length_c [12.9429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaGaS3]
_chemical_formula_sum '[La12 Ga12 S36]'
_cell_volume [1416.7378]
_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
[
La La0 4 0.0572 0.5306 0.8278 1
La La1 4 0.1861 0.1440 0.0585 1
La La2 4 0.4845 0.5528 0.8249 1
Ga Ga3 4 0.1986 0.7292 0.0764 1
Ga Ga4 4 0.2519 0.5814 0.3540 1
Ga Ga5 4 0.3133 0.2467 0.3311 1
S S6 4 0.0061 0.1622 0.4861 1
S S7 4 0.0589 0.5137 0.3916 1
S S8 4 0.1051 0.2333 0.2494 1
S S9 4 0.2474 0.5934 0.6741 1
S S10 4 0.2492 0.5490 0.1771 1
S S11 4 0.2933 0.7218 0.9238 1
S S12 4 0.3318 0.0881 0.4549 1
S S13 4 0.3954 0.0763 0.9177 1
S S14 4 0.4355 0.1899 0.2057 1
] | 2.237 | 0.0 | 0.4802 | 0.0 |
MP | LiVO2 | data_[Li4V4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7370]
_cell_length_b [4.0996]
_cell_length_c [4.2001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiVO2]
_chemical_formula_sum '[Li4 V4 O8]'
_cell_volume [151.2351]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1231 0.0000 0.8715 1
V V1 4 0.1188 0.5000 0.3837 1
O O2 4 0.1015 0.5000 0.9350 1
O O3 4 0.1379 0.0000 0.3254 1
] | 0.744 | 0.315 | 0.264 | 0.216 |
MP | LiSn2(PO4)3 | data_[Li6Sn12P18O72]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.7617]
_cell_length_b [8.7617]
_cell_length_c [21.7975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiSn2(PO4)3]
_chemical_formula_sum '[Li6 Sn12 P18 O72]'
_cell_volume [1449.1663]
_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
[
Li Li0 6 0.0000 0.0000 0.0000 1
Sn Sn1 12 0.0000 0.0000 0.1429 1
P P2 18 0.0000 0.2943 0.2500 1
O O3 36 0.0048 0.8040 0.6911 1
O O4 36 0.0201 0.1865 0.9199 1
] | 3.215 | 0.006 | 0.5647 | 0.0101 |
MP | Ba4Re2NiO12 | data_[Ba12Re6Ni3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8465]
_cell_length_b [5.8465]
_cell_length_c [28.5903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba4Re2NiO12]
_chemical_formula_sum '[Ba12 Re6 Ni3 O36]'
_cell_volume [846.3208]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.1241 1
Ba Ba1 3 0.0000 0.0000 0.2852 1
Ba Ba2 3 0.0000 0.0000 0.7125 1
Ba Ba3 3 0.0000 0.0000 0.8714 1
Re Re4 3 0.0000 0.0000 0.5062 1
Re Re5 3 0.0000 0.0000 0.9987 1
Ni Ni6 3 0.0000 0.0000 0.4094 1
O O7 9 0.0202 0.5101 0.7066 1
O O8 9 0.0325 0.5162 0.1282 1
O O9 9 0.1759 0.3519 0.2051 1
O O10 9 0.1812 0.3624 0.6300 1
] | 1.891 | 0.0 | 0.4428 | 0.0 |
MP | Li6VF8 | data_[Li24V4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3988]
_cell_length_b [8.3988]
_cell_length_c [8.3988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li6VF8]
_chemical_formula_sum '[Li24 V4 F32]'
_cell_volume [592.4428]
_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 24 0.0000 0.2500 0.2500 1
V V1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2459 1
F F3 8 0.2500 0.2500 0.2500 1
] | 3.519 | 0.056 | 0.5865 | 0.0594 |
MP | CdGe2O5 | data_[Cd2Ge4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4557]
_cell_length_b [5.6061]
_cell_length_c [7.0516]
_cell_angle_alpha [105.3614]
_cell_angle_beta [103.0014]
_cell_angle_gamma [106.1422]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdGe2O5]
_chemical_formula_sum '[Cd2 Ge4 O10]'
_cell_volume [189.1028]
_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
[
Cd Cd0 2 0.3335 0.6858 0.2376 1
Ge Ge1 2 0.3153 0.6808 0.7513 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
Ge Ge3 1 0.0000 0.0000 0.5000 1
O O4 2 0.0734 0.6790 0.8843 1
O O5 2 0.0854 0.9447 0.2528 1
O O6 2 0.2761 0.3546 0.6022 1
O O7 2 0.2907 0.8728 0.5894 1
O O8 2 0.3709 0.2243 0.0547 1
] | 1.47 | 0.054 | 0.3895 | 0.0577 |
MP | LaMnO3 | data_[La4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7169]
_cell_length_b [10.4748]
_cell_length_c [6.2276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaMnO3]
_chemical_formula_sum '[La4 Mn4 O12]'
_cell_volume [332.1146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0038 0.6634 0.4990 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
O O3 4 0.2047 0.0019 0.9372 1
O O4 4 0.2304 0.1264 0.4560 1
O O5 4 0.2321 0.6265 0.9570 1
] | 1.693 | 0.42 | 0.419 | 0.2633 |
MP | Sr3GeO | data_[Sr12Ge4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2046]
_cell_length_b [10.1844]
_cell_length_c [7.1956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3GeO]
_chemical_formula_sum '[Sr12 Ge4 O4]'
_cell_volume [527.9778]
_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 8 0.2225 0.0315 0.7779 1
Sr Sr1 4 0.0086 0.2500 0.4393 1
Ge Ge2 4 0.0208 0.7500 0.0051 1
O O3 4 0.0000 0.0000 0.5000 1
] | 0.319 | 0.0 | 0.1511 | 0.0 |
MP | Li2Cr3CoO8 | data_[Li6Cr9Co3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8818]
_cell_length_b [5.8818]
_cell_length_c [14.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2Cr3CoO8]
_chemical_formula_sum '[Li6 Cr9 Co3 O24]'
_cell_volume [434.6901]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1233 1
Li Li1 3 0.0000 0.0000 0.5005 1
Cr Cr2 9 0.0052 0.5026 0.0010 1
Co Co3 3 0.0000 0.0000 0.8793 1
O O4 9 0.0271 0.5136 0.2615 1
O O5 9 0.1801 0.3602 0.0691 1
O O6 3 0.0000 0.0000 0.2598 1
O O7 3 0.0000 0.0000 0.7421 1
] | 0.591 | 0.071 | 0.2285 | 0.0714 |
MP | PrZrF7 | data_[Pr2Zr2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3531]
_cell_length_b [5.8854]
_cell_length_c [8.5512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PrZrF7]
_chemical_formula_sum '[Pr2 Zr2 F14]'
_cell_volume [313.3536]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3426 0.6996 0.3126 1
Zr Zr1 2 0.1885 0.7083 0.7758 1
F F2 2 0.0295 0.9481 0.2387 1
F F3 2 0.0676 0.4206 0.2309 1
F F4 2 0.1420 0.7135 0.5323 1
F F5 2 0.2432 0.7056 0.0190 1
F F6 2 0.3737 0.9957 0.7831 1
F F7 2 0.4482 0.5003 0.7861 1
F F8 2 0.4489 0.3847 0.4738 1
] | 5.943 | 0.035 | 0.7167 | 0.0411 |
MP | Cr2CoO4 | data_[Cr16Co8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4687]
_cell_length_b [8.4687]
_cell_length_c [8.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cr2CoO4]
_chemical_formula_sum '[Cr16 Co8 O32]'
_cell_volume [607.3719]
_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 16 0.1250 0.1250 0.1250 1
Co Co1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1136 0.1136 0.8864 1
] | 2.606 | 0.0 | 0.5152 | 0.0 |
MP | FeH4C3O8 | data_[Fe2H8C6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [5.7122]
_cell_length_b [6.9311]
_cell_length_c [9.0746]
_cell_angle_alpha [91.8445]
_cell_angle_beta [98.2215]
_cell_angle_gamma [96.3113]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH4C3O8]
_chemical_formula_sum '[Fe2 H8 C6 O16]'
_cell_volume [353.0122]
_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
[
Fe Fe0 2 0.4835 0.2860 0.2400 1
H H1 2 0.0024 0.7090 0.3675 1
H H2 2 0.1651 0.8759 0.3060 1
H H3 2 0.2241 0.8854 0.5649 1
H H4 2 0.2349 0.9927 0.7350 1
C C5 2 0.1232 0.0634 0.0094 1
C C6 2 0.3844 0.4394 0.5130 1
C C7 2 0.3915 0.5486 0.0173 1
O O8 2 0.1474 0.8002 0.3940 1
O O9 2 0.2007 0.1332 0.8990 1
O O10 2 0.2279 0.0846 0.1464 1
O O11 2 0.2977 0.3053 0.4162 1
O O12 2 0.2985 0.4831 0.6293 1
O O13 2 0.3067 0.4994 0.1334 1
O O14 2 0.3148 0.9123 0.6694 1
O O15 2 0.3151 0.6702 0.9259 1
] | 1.079 | 0.093 | 0.3289 | 0.0879 |
MP | CuP2PbO7 | data_[Cu4P8Pb4O28]
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
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 [5.5384]
_cell_length_b [8.2828]
_cell_length_c [13.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP2PbO7]
_chemical_formula_sum '[Cu4 P8 Pb4 O28]'
_cell_volume [582.3601]
_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 0.3279 0.1438 0.6128 1
P P1 4 0.3332 0.6948 0.0124 1
P P2 4 0.4056 0.5367 0.6614 1
Pb Pb3 4 0.0139 0.6687 0.2233 1
O O4 4 0.1187 0.6826 0.9030 1
O O5 4 0.1746 0.5579 0.6946 1
O O6 4 0.2804 0.5940 0.0971 1
O O7 4 0.3269 0.6172 0.5470 1
O O8 4 0.3415 0.1220 0.7627 1
O O9 4 0.3839 0.1643 0.4803 1
O O10 4 0.4767 0.1394 0.1512 1
] | 0.8 | 0.0 | 0.276 | 0.0 |
MP | Ba3(PS4)2 | data_[Ba12P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.5724]
_cell_length_b [6.6942]
_cell_length_c [11.8441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(PS4)2]
_chemical_formula_sum '[Ba12 P8 S32]'
_cell_volume [1393.2547]
_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 0.0721 0.5042 0.8396 1
Ba Ba1 4 0.2512 0.5413 0.5227 1
Ba Ba2 4 0.4282 0.0115 0.6695 1
P P3 4 0.1405 0.0286 0.6615 1
P P4 4 0.3599 0.5157 0.8289 1
S S5 4 0.0816 0.2345 0.0936 1
S S6 4 0.0926 0.7284 0.0953 1
S S7 4 0.1171 0.0265 0.8312 1
S S8 4 0.2494 0.5951 0.8028 1
S S9 4 0.2507 0.0532 0.6102 1
S S10 4 0.3838 0.2490 0.9059 1
S S11 4 0.4123 0.7357 0.9225 1
S S12 4 0.4137 0.5091 0.6739 1
] | 2.534 | 0.0 | 0.5087 | 0.0 |
MP | Rb4V2S4O19 | data_[Rb8V4S8O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0300]
_cell_length_b [11.0588]
_cell_length_c [12.2907]
_cell_angle_alpha [77.8614]
_cell_angle_beta [76.5329]
_cell_angle_gamma [71.8722]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4V2S4O19]
_chemical_formula_sum '[Rb8 V4 S8 O38]'
_cell_volume [997.4635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0591 0.1694 0.5441 1
Rb Rb1 2 0.2081 0.6587 0.0553 1
Rb Rb2 2 0.3064 0.4546 0.6522 1
Rb Rb3 2 0.4069 0.0317 0.8387 1
V V4 2 0.1102 0.2243 0.1912 1
V V5 2 0.4429 0.2872 0.3037 1
S S6 2 0.0887 0.9976 0.1538 1
S S7 2 0.2017 0.5223 0.3628 1
S S8 2 0.2792 0.3192 0.9774 1
S S9 2 0.4134 0.8220 0.5092 1
O O10 2 0.0122 0.1360 0.0977 1
O O11 2 0.0506 0.0634 0.7869 1
O O12 2 0.0532 0.5960 0.3052 1
O O13 2 0.0727 0.7120 0.7279 1
O O14 2 0.1043 0.3646 0.0697 1
O O15 2 0.1749 0.0325 0.2400 1
O O16 2 0.1784 0.4001 0.4340 1
O O17 2 0.2196 0.3146 0.8751 1
O O18 2 0.2249 0.9220 0.0748 1
O O19 2 0.2292 0.9004 0.5237 1
O O20 2 0.2614 0.5999 0.4203 1
O O21 2 0.2767 0.2338 0.2643 1
O O22 2 0.3623 0.1885 0.0349 1
O O23 2 0.3655 0.4696 0.2657 1
O O24 2 0.3826 0.4108 0.9628 1
O O25 2 0.3910 0.7443 0.7993 1
O O26 2 0.4302 0.6872 0.5797 1
O O27 2 0.4757 0.1339 0.4258 1
O O28 2 0.4978 0.1859 0.6074 1
] | 2.024 | 0.0 | 0.4578 | 0.0 |
MP | TmBi2ClO4 | data_[Tm1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8714]
_cell_length_b [3.8714]
_cell_length_c [9.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TmBi2ClO4]
_chemical_formula_sum '[Tm1 Bi2 Cl1 O4]'
_cell_volume [135.0120]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2770 1
Cl Cl2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1504 1
] | 1.42 | 0.0 | 0.3824 | 0.0 |
MP | Li4Zn(PS4)2 | data_[Li32Zn8P16S64]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5348]
_cell_length_b [11.5121]
_cell_length_c [22.9817]
_cell_angle_alpha [90.0233]
_cell_angle_beta [90.0195]
_cell_angle_gamma [90.0545]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Zn(PS4)2]
_chemical_formula_sum '[Li32 Zn8 P16 S64]'
_cell_volume [2522.6158]
_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 1 0.0014 0.0002 0.7495 1
Li Li1 1 0.0032 0.9998 0.0021 1
Li Li2 1 0.0046 0.5009 0.7505 1
Li Li3 1 0.0048 0.4978 0.2489 1
Li Li4 1 0.0069 0.5007 0.0009 1
Li Li5 1 0.0154 0.2487 0.1263 1
Li Li6 1 0.2434 0.0019 0.8705 1
Li Li7 1 0.2479 0.4925 0.3748 1
Li Li8 1 0.2497 0.0053 0.3762 1
Li Li9 1 0.2512 0.5011 0.8709 1
Li Li10 1 0.4912 0.2525 0.1253 1
Li Li11 1 0.4927 0.5020 0.7487 1
Li Li12 1 0.4934 0.0007 0.7489 1
Li Li13 1 0.4952 0.7459 0.6238 1
Li Li14 1 0.4974 0.2473 0.8726 1
Li Li15 1 0.4992 0.7514 0.1272 1
Li Li16 1 0.4995 0.5028 0.2499 1
Li Li17 1 0.5008 0.2518 0.6234 1
Li Li18 1 0.5022 0.7490 0.8756 1
Li Li19 1 0.5080 0.7492 0.3755 1
Li Li20 1 0.5082 0.4987 0.5006 1
Li Li21 1 0.5123 0.2543 0.3770 1
Li Li22 1 0.7479 0.7476 0.7523 1
Li Li23 1 0.7498 0.2509 0.7501 1
Li Li24 1 0.7514 0.2598 0.2520 1
Li Li25 1 0.7517 0.2512 0.9986 1
Li Li26 1 0.9907 0.9994 0.4997 1
Li Li27 1 0.9921 0.2499 0.3768 1
Li Li28 1 0.9925 0.7509 0.8765 1
Li Li29 1 0.9943 0.9982 0.2484 1
Li Li30 1 0.9980 0.4989 0.5013 1
Li Li31 1 0.9997 0.2496 0.8744 1
Zn Zn32 1 0.0067 0.7493 0.6243 1
Zn Zn33 1 0.0073 0.2511 0.6246 1
Zn Zn34 1 0.4969 0.9998 0.2506 1
Zn Zn35 1 0.4999 0.9993 0.0002 1
Zn Zn36 1 0.5010 0.5006 0.0004 1
Zn Zn37 1 0.5048 0.0007 0.5012 1
Zn Zn38 1 0.9854 0.7467 0.3736 1
Zn Zn39 1 0.9983 0.7485 0.1245 1
P P40 1 0.2471 0.7538 0.2532 1
P P41 1 0.2481 0.7511 0.5004 1
P P42 1 0.2493 0.7553 0.7508 1
P P43 1 0.2497 0.2542 0.7502 1
P P44 1 0.2504 0.2427 0.4975 1
P P45 1 0.2507 0.2479 0.2506 1
P P46 1 0.2512 0.7450 0.0000 1
P P47 1 0.2514 0.2487 0.9979 1
P P48 1 0.7457 0.9986 0.3718 1
P P49 1 0.7466 0.4936 0.8754 1
P P50 1 0.7483 0.0011 0.1223 1
P P51 1 0.7512 0.0050 0.6254 1
P P52 1 0.7516 0.5036 0.1264 1
P P53 1 0.7525 0.9972 0.8749 1
P P54 1 0.7533 0.5008 0.3761 1
P P55 1 0.7534 0.5016 0.6270 1
S S56 1 0.1246 0.8591 0.3072 1
S S57 1 0.1258 0.8569 0.8046 1
S S58 1 0.1279 0.1388 0.4454 1
S S59 1 0.1280 0.1478 0.6976 1
S S60 1 0.1281 0.6484 0.4434 1
S S61 1 0.1283 0.6488 0.6980 1
S S62 1 0.1299 0.8578 0.5529 1
S S63 1 0.1301 0.3578 0.8045 1
S S64 1 0.1315 0.3506 0.3053 1
S S65 1 0.1328 0.6509 0.1970 1
S S66 1 0.1349 0.1429 0.9444 1
S S67 1 0.1349 0.1406 0.1998 1
S S68 1 0.1356 0.6440 0.9448 1
S S69 1 0.1384 0.3495 0.5531 1
S S70 1 0.1387 0.8506 0.0553 1
S S71 1 0.1387 0.3517 0.0513 1
S S72 1 0.3590 0.8636 0.1996 1
S S73 1 0.3601 0.6416 0.5499 1
S S74 1 0.3633 0.1421 0.8026 1
S S75 1 0.3637 0.6458 0.3044 1
S S76 1 0.3656 0.6455 0.8035 1
S S77 1 0.3673 0.3542 0.4471 1
S S78 1 0.3675 0.8593 0.9475 1
S S79 1 0.3681 0.8553 0.6980 1
S S80 1 0.3685 0.8624 0.4473 1
S S81 1 0.3685 0.1377 0.5515 1
S S82 1 0.3692 0.3543 0.6978 1
S S83 1 0.3706 0.6400 0.0527 1
S S84 1 0.3711 0.3527 0.2005 1
S S85 1 0.3720 0.1422 0.0504 1
S S86 1 0.3745 0.3587 0.9453 1
S S87 1 0.3755 0.1405 0.3057 1
S S88 1 0.6261 0.1045 0.9284 1
S S89 1 0.6268 0.3919 0.8212 1
S S90 1 0.6270 0.8959 0.8225 1
S S91 1 0.6297 0.1048 0.1790 1
S S92 1 0.6298 0.6014 0.9289 1
S S93 1 0.6299 0.8950 0.0695 1
S S94 1 0.6315 0.8919 0.3174 1
S S95 1 0.6324 0.6043 0.4270 1
S S96 1 0.6334 0.1063 0.6797 1
S S97 1 0.6335 0.3953 0.0696 1
S S98 1 0.6336 0.6057 0.1777 1
S S99 1 0.6346 0.3973 0.3205 1
S S100 1 0.6356 0.1022 0.4291 1
S S101 1 0.6378 0.6067 0.6812 1
S S102 1 0.6389 0.8973 0.5707 1
S S103 1 0.6414 0.3979 0.5737 1
S S104 1 0.8597 0.8893 0.4251 1
S S105 1 0.8615 0.8902 0.1746 1
S S106 1 0.8647 0.1071 0.3209 1
S S107 1 0.8657 0.1074 0.8223 1
S S108 1 0.8658 0.1117 0.0724 1
S S109 1 0.8671 0.6020 0.8246 1
S S110 1 0.8671 0.6078 0.3196 1
S S111 1 0.8678 0.8971 0.9288 1
S S112 1 0.8690 0.3909 0.1758 1
S S113 1 0.8694 0.8907 0.6770 1
S S114 1 0.8695 0.1118 0.5734 1
S S115 1 0.8700 0.6079 0.0719 1
S S116 1 0.8702 0.3920 0.9285 1
S S117 1 0.8707 0.3964 0.4278 1
S S118 1 0.8728 0.6091 0.5746 1
S S119 1 0.8767 0.3910 0.6794 1
] | 2.585 | 0.014 | 0.5133 | 0.0199 |
MP | UV2O8 | data_[U4V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3293]
_cell_length_b [11.2366]
_cell_length_c [10.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UV2O8]
_chemical_formula_sum '[U4 V8 O32]'
_cell_volume [757.7012]
_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
[
U U0 4 0.1073 0.2500 0.1206 1
V V1 8 0.1804 0.6001 0.1851 1
O O2 8 0.0533 0.0577 0.7288 1
O O3 8 0.1452 0.6395 0.0369 1
O O4 8 0.1627 0.0862 0.1205 1
O O5 4 0.1519 0.7500 0.7666 1
O O6 4 0.1978 0.7500 0.2510 1
] | 1.645 | 0.171 | 0.4129 | 0.139 |
MP | K8Zr3Si12SnO40 | data_[K8Zr3Si12Sn1O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2468]
_cell_length_b [10.3391]
_cell_length_c [13.5333]
_cell_angle_alpha [90.2961]
_cell_angle_beta [90.0547]
_cell_angle_gamma [90.0822]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K8Zr3Si12SnO40]
_chemical_formula_sum '[K8 Zr3 Si12 Sn1 O40]'
_cell_volume [1013.9709]
_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 0.1583 0.2805 0.8631 1
K K1 1 0.2170 0.4331 0.5825 1
K K2 1 0.2803 0.5689 0.0814 1
K K3 1 0.3434 0.7208 0.3626 1
K K4 1 0.6559 0.2195 0.1378 1
K K5 1 0.7204 0.0700 0.4187 1
K K6 1 0.7813 0.9297 0.9175 1
K K7 1 0.8422 0.7743 0.6356 1
Zr Zr8 1 0.2435 0.9457 0.7911 1
Zr Zr9 1 0.2587 0.0546 0.2924 1
Zr Zr10 1 0.7422 0.5533 0.2087 1
Si Si11 1 0.0020 0.3274 0.3279 1
Si Si12 1 0.0801 0.6328 0.8310 1
Si Si13 1 0.2306 0.0339 0.5493 1
Si Si14 1 0.2703 0.9690 0.0484 1
Si Si15 1 0.4164 0.3672 0.3347 1
Si Si16 1 0.4961 0.6682 0.8243 1
Si Si17 1 0.5038 0.1772 0.6745 1
Si Si18 1 0.5842 0.8658 0.1666 1
Si Si19 1 0.7312 0.4686 0.4546 1
Si Si20 1 0.7683 0.5278 0.9503 1
Si Si21 1 0.9169 0.1377 0.6680 1
Si Si22 1 0.9979 0.8269 0.1725 1
Sn Sn23 1 0.7585 0.4445 0.7101 1
O O24 1 0.0173 0.0905 0.5628 1
O O25 1 0.0336 0.1731 0.3145 1
O O26 1 0.0597 0.7877 0.8137 1
O O27 1 0.0976 0.8903 0.2681 1
O O28 1 0.1317 0.8460 0.0744 1
O O29 1 0.1856 0.2760 0.0719 1
O O30 1 0.1972 0.4038 0.3558 1
O O31 1 0.2280 0.0120 0.9365 1
O O32 1 0.2462 0.0842 0.1319 1
O O33 1 0.2544 0.9178 0.6315 1
O O34 1 0.2739 0.9897 0.4377 1
O O35 1 0.2990 0.5932 0.8498 1
O O36 1 0.3131 0.7245 0.5719 1
O O37 1 0.3690 0.1569 0.5768 1
O O38 1 0.4050 0.1111 0.7690 1
O O39 1 0.4409 0.2128 0.3158 1
O O40 1 0.4656 0.8228 0.8117 1
O O41 1 0.4841 0.9134 0.0615 1
O O42 1 0.4964 0.4502 0.2427 1
O O43 1 0.5040 0.9498 0.2586 1
O O44 1 0.5161 0.4152 0.4401 1
O O45 1 0.5299 0.3324 0.6872 1
O O46 1 0.5602 0.7115 0.1847 1
O O47 1 0.5984 0.6073 0.7284 1
O O48 1 0.6268 0.6484 0.9234 1
O O49 1 0.6841 0.2199 0.9278 1
O O50 1 0.6984 0.1018 0.6463 1
O O51 1 0.7277 0.4852 0.0622 1
O O52 1 0.7463 0.4103 0.8670 1
O O53 1 0.7569 0.5828 0.3704 1
O O54 1 0.7780 0.5127 0.5662 1
O O55 1 0.8030 0.9029 0.1451 1
O O56 1 0.8127 0.7763 0.4280 1
O O57 1 0.8675 0.3453 0.4257 1
O O58 1 0.9034 0.3899 0.2323 1
O O59 1 0.9429 0.2926 0.6875 1
O O60 1 0.9665 0.6728 0.1851 1
O O61 1 0.9813 0.5852 0.9361 1
O O62 1 0.9985 0.5507 0.7377 1
O O63 1 0.9997 0.0536 0.7588 1
] | 0.825 | 0.129 | 0.2811 | 0.1127 |
MP | BaYF5 | data_[Ba1Y1F5]
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 [P4/mmm]
_cell_length_a [3.9067]
_cell_length_b [3.9067]
_cell_length_c [6.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaYF5]
_chemical_formula_sum '[Ba1 Y1 F5]'
_cell_volume [103.2359]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.5000 0.1855 1
F F3 1 0.0000 0.0000 0.5000 1
] | 6.452 | 0.04 | 0.7375 | 0.0456 |
MP | Ba2TiMnO6 | data_[Ba12Ti6Mn6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7622]
_cell_length_b [5.7622]
_cell_length_c [28.2386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2TiMnO6]
_chemical_formula_sum '[Ba12 Ti6 Mn6 O36]'
_cell_volume [811.9913]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.1293 1
Ba Ba1 6 0.0000 0.0000 0.2853 1
Ti Ti2 6 0.0000 0.0000 0.4072 1
Mn Mn3 3 -0.0000 -0.0000 0.0000 1
Mn Mn4 3 -0.0000 -0.0000 0.5000 1
O O5 18 0.0059 0.5029 0.7058 1
O O6 18 0.0358 0.5179 0.1232 1
] | 1.159 | 0.019 | 0.3424 | 0.0254 |
MP | Al7Te10 | data_[Al42Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.8168]
_cell_length_b [14.8168]
_cell_length_c [18.2163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Al7Te10]
_chemical_formula_sum '[Al42 Te60]'
_cell_volume [3463.3897]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 18 0.0088 0.4126 0.2494 1
Al Al1 18 0.0743 0.1925 0.7716 1
Al Al2 6 0.0000 0.0000 0.5718 1
Te Te3 18 0.0317 0.4692 0.8913 1
Te Te4 18 0.0620 0.8720 0.6302 1
Te Te5 9 0.0000 0.1807 0.0000 1
Te Te6 9 0.0000 0.5794 0.5000 1
Te Te7 6 0.0000 0.0000 0.8304 1
] | 1.08 | 0.001 | 0.329 | 0.0024 |
MP | ZnHgAsHO5 | data_[Zn4Hg4As4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7617]
_cell_length_b [6.4273]
_cell_length_c [8.8382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnHgAsHO5]
_chemical_formula_sum '[Zn4 Hg4 As4 H4 O20]'
_cell_volume [440.9040]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Hg Hg1 4 0.1132 0.7500 0.3249 1
As As2 4 0.1394 0.7500 0.6782 1
H H3 4 0.2406 0.2500 0.5428 1
O O4 8 0.1263 0.5257 0.7847 1
O O5 4 0.0218 0.2500 0.4607 1
O O6 4 0.1391 0.7500 0.0805 1
O O7 4 0.1741 0.2500 0.0685 1
] | 1.397 | 0.0 | 0.3791 | 0.0 |
MP | BaCSNCl | data_[Ba2C2S2N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9131]
_cell_length_b [4.6898]
_cell_length_c [8.9050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCSNCl]
_chemical_formula_sum '[Ba2 C2 S2 N2 Cl2]'
_cell_volume [244.0968]
_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 0.2101 0.2500 0.3014 1
C C1 2 0.3939 0.2500 0.8456 1
S S2 2 0.1401 0.2500 0.8961 1
N N3 2 0.4210 0.7500 0.1910 1
Cl Cl4 2 0.2522 0.7500 0.5484 1
] | 4.167 | 0.013 | 0.6278 | 0.0188 |
MP | Li2CrO3 | data_[Li8Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.6033]
_cell_length_b [5.6065]
_cell_length_c [4.9916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2CrO3]
_chemical_formula_sum '[Li8 Cr4 O12]'
_cell_volume [268.7539]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1706 0.1641 0.4778 1
Cr Cr1 4 0.0000 0.3227 0.9822 1
O O2 8 0.1529 0.1759 0.0787 1
O O3 4 0.0000 0.3626 0.6079 1
] | 1.47 | 0.072 | 0.3895 | 0.0722 |
MP | Li2Mn3F8 | data_[Li8Mn12F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.8420]
_cell_length_b [8.8420]
_cell_length_c [8.8420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Mn3F8]
_chemical_formula_sum '[Li8 Mn12 F32]'
_cell_volume [691.2698]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0143 0.4857 0.5143 1
Mn Mn1 12 0.1000 0.6250 0.1500 1
F F2 24 0.1087 0.1173 0.8643 1
F F3 8 0.1029 0.6029 0.8971 1
] | 3.679 | 0.031 | 0.5973 | 0.0374 |
MP | ZrSO6 | data_[Zr4S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4515]
_cell_length_b [5.7409]
_cell_length_c [6.9118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSO6]
_chemical_formula_sum '[Zr4 S4 O24]'
_cell_volume [454.3937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0718 0.2500 0.1679 1
S S1 4 0.1438 0.7500 0.4530 1
O O2 8 0.0534 0.0006 0.9351 1
O O3 8 0.1497 0.5401 0.3295 1
O O4 4 0.0341 0.7500 0.5668 1
O O5 4 0.2442 0.7500 0.5860 1
] | 2.158 | 0.144 | 0.4721 | 0.1224 |
MP | Fe3(PO4)2 | data_[Fe36P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [8.9158]
_cell_length_b [10.0823]
_cell_length_c [21.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3(PO4)2]
_chemical_formula_sum '[Fe36 P24 O96]'
_cell_volume [1869.2693]
_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
[
Fe Fe0 4 0.1236 0.2205 0.8594 1
Fe Fe1 4 0.1246 0.0932 0.0597 1
Fe Fe2 4 0.1485 0.6219 0.9251 1
Fe Fe3 4 0.1930 0.7040 0.2961 1
Fe Fe4 4 0.2016 0.1136 0.2439 1
Fe Fe5 4 0.2048 0.6044 0.1078 1
Fe Fe6 4 0.4235 0.0822 0.7173 1
Fe Fe7 4 0.4744 0.6148 0.5833 1
Fe Fe8 4 0.4975 0.7145 0.9576 1
P P9 4 0.0668 0.0685 0.7178 1
P P10 4 0.1304 0.1450 0.5010 1
P P11 4 0.2218 0.6301 0.6718 1
P P12 4 0.2405 0.5553 0.4393 1
P P13 4 0.4272 0.0755 0.3941 1
P P14 4 0.4773 0.1428 0.1695 1
O O15 4 0.0270 0.2058 0.5428 1
O O16 4 0.0306 0.5538 0.2563 1
O O17 4 0.0441 0.1531 0.4275 1
O O18 4 0.0913 0.6177 0.8251 1
O O19 4 0.1143 0.5149 0.6398 1
O O20 4 0.1206 0.7406 0.6917 1
O O21 4 0.1242 0.5207 0.4787 1
O O22 4 0.1444 0.1802 0.7644 1
O O23 4 0.1713 0.6684 0.3917 1
O O24 4 0.1733 0.5025 0.0170 1
O O25 4 0.1769 0.0335 0.6749 1
O O26 4 0.2709 0.2394 0.5161 1
O O27 4 0.2811 0.0703 0.9031 1
O O28 4 0.2851 0.1351 0.3440 1
O O29 4 0.3056 0.7001 0.6252 1
O O30 4 0.3337 0.5742 0.7340 1
O O31 4 0.3653 0.2113 0.2054 1
O O32 4 0.3705 0.5426 0.9294 1
O O33 4 0.3836 0.0630 0.1109 1
O O34 4 0.3956 0.6090 0.4834 1
O O35 4 0.3969 0.5569 0.2847 1
O O36 4 0.4326 0.7434 0.8533 1
O O37 4 0.4448 0.5309 0.1382 1
O O38 4 0.4979 0.1848 0.4435 1
] | 3.013 | 0.049 | 0.5493 | 0.0535 |
MP | SrAsO4 | data_[Sr16As16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0907]
_cell_length_b [11.7750]
_cell_length_c [15.4556]
_cell_angle_alpha [73.6744]
_cell_angle_beta [74.9679]
_cell_angle_gamma [88.6403]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrAsO4]
_chemical_formula_sum '[Sr16 As16 O64]'
_cell_volume [1531.2081]
_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
[
Sr Sr0 2 0.0431 0.2382 0.9722 1
Sr Sr1 2 0.0957 0.4080 0.1719 1
Sr Sr2 2 0.1540 0.8418 0.3247 1
Sr Sr3 2 0.2095 0.0166 0.5243 1
Sr Sr4 2 0.2949 0.4890 0.4712 1
Sr Sr5 2 0.3476 0.6607 0.6699 1
Sr Sr6 2 0.4033 0.0915 0.8263 1
Sr Sr7 2 0.4583 0.2663 0.0250 1
As As8 2 0.0106 0.7195 0.5630 1
As As9 2 0.1082 0.9034 0.7769 1
As As10 2 0.1431 0.3482 0.7221 1
As As11 2 0.2403 0.5316 0.9336 1
As As12 2 0.2586 0.9674 0.0639 1
As As13 2 0.3600 0.1562 0.2787 1
As As14 2 0.3904 0.5932 0.2205 1
As As15 2 0.4927 0.7837 0.4322 1
O O16 2 0.0004 0.7823 0.8528 1
O O17 2 0.0206 0.8664 0.5010 1
O O18 2 0.0260 0.9844 0.6920 1
O O19 2 0.0276 0.6144 0.2098 1
O O20 2 0.0687 0.6990 0.6626 1
O O21 2 0.0734 0.9041 0.0946 1
O O22 2 0.1025 0.2615 0.6567 1
O O23 2 0.1150 0.6496 0.4851 1
O O24 2 0.1323 0.5998 0.0114 1
O O25 2 0.1473 0.9888 0.8437 1
O O26 2 0.1728 0.3443 0.4105 1
O O27 2 0.1827 0.5515 0.8337 1
O O28 2 0.2186 0.6378 0.2815 1
O O29 2 0.2266 0.2669 0.8062 1
O O30 2 0.2322 0.3845 0.9958 1
O O31 2 0.2406 0.0355 0.3472 1
O O32 2 0.2497 0.4693 0.6456 1
O O33 2 0.2695 0.1143 0.0008 1
O O34 2 0.2792 0.8653 0.7095 1
O O35 2 0.2880 0.2441 0.1929 1
O O36 2 0.3221 0.9485 0.1615 1
O O37 2 0.3230 0.1509 0.6002 1
O O38 2 0.3549 0.5249 0.1417 1
O O39 2 0.3578 0.8935 0.9875 1
O O40 2 0.3896 0.8564 0.5080 1
O O41 2 0.3941 0.2227 0.3588 1
O O42 2 0.4231 0.5969 0.9062 1
O O43 2 0.4287 0.8003 0.3351 1
O O44 2 0.4645 0.5054 0.3055 1
O O45 2 0.4679 0.8895 0.7811 1
O O46 2 0.4845 0.6373 0.4959 1
O O47 2 0.4919 0.2857 0.8487 1
] | 0.007 | 0.156 | 0.0079 | 0.1299 |
MP | CeAg(PO3)4 | data_[Ce4Ag4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
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 [7.3758]
_cell_length_b [13.3558]
_cell_length_c [12.4890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeAg(PO3)4]
_chemical_formula_sum '[Ce4 Ag4 P16 O48]'
_cell_volume [999.3305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0369 0.7163 0.5233 1
Ag Ag1 4 0.4333 0.7228 0.4330 1
P P2 4 0.0684 0.5892 0.8019 1
P P3 4 0.1601 0.1265 0.3051 1
P P4 4 0.3824 0.1140 0.7620 1
P P5 4 0.4934 0.0988 0.2460 1
O O6 4 0.0176 0.6325 0.3404 1
O O7 4 0.1321 0.6088 0.7094 1
O O8 4 0.1461 0.0218 0.3648 1
O O9 4 0.1523 0.6592 0.9162 1
O O10 4 0.1774 0.2080 0.3940 1
O O11 4 0.2003 0.0791 0.7869 1
O O12 4 0.2839 0.1895 0.6532 1
O O13 4 0.3044 0.6644 0.2024 1
O O14 4 0.3091 0.1041 0.1006 1
O O15 4 0.4037 0.1201 0.3343 1
O O16 4 0.4100 0.6419 0.6056 1
O O17 4 0.4207 0.0141 0.7066 1
] | 0.345 | 0.025 | 0.1596 | 0.0315 |
MP | Na2Ge(S2O7)3 | data_[Na8Ge4S24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.9382]
_cell_length_b [13.0152]
_cell_length_c [14.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2Ge(S2O7)3]
_chemical_formula_sum '[Na8 Ge4 S24 O84]'
_cell_volume [1935.5255]
_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 0.0592 0.3018 0.0404 1
Na Na1 4 0.1149 0.6822 0.1156 1
Ge Ge2 4 0.0666 0.9667 0.7766 1
S S3 4 0.0207 0.5308 0.9127 1
S S4 4 0.0280 0.3859 0.5392 1
S S5 4 0.1152 0.5911 0.5831 1
S S6 4 0.1527 0.1184 0.2262 1
S S7 4 0.1666 0.9038 0.2755 1
S S8 4 0.1988 0.3945 0.8200 1
O O9 4 0.0279 0.9416 0.5412 1
O O10 4 0.0342 0.8441 0.0388 1
O O11 4 0.0402 0.6247 0.9607 1
O O12 4 0.0427 0.5095 0.5137 1
O O13 4 0.0581 0.6878 0.5576 1
O O14 4 0.0597 0.0521 0.6724 1
O O15 4 0.0604 0.8957 0.3397 1
O O16 4 0.0658 0.3756 0.7711 1
O O17 4 0.0683 0.5558 0.6747 1
O O18 4 0.0747 0.8890 0.8845 1
O O19 4 0.0973 0.1416 0.3125 1
O O20 4 0.1014 0.1695 0.1488 1
O O21 4 0.1261 0.9964 0.2038 1
O O22 4 0.1573 0.3495 0.5673 1
O O23 4 0.1714 0.5057 0.8721 1
O O24 4 0.1926 0.5817 0.2607 1
O O25 4 0.1936 0.8745 0.7254 1
O O26 4 0.1938 0.8185 0.2179 1
O O27 4 0.2077 0.0531 0.8213 1
O O28 4 0.2166 0.3176 0.8876 1
O O29 4 0.2416 0.4215 0.0766 1
] | 4.067 | 0.0 | 0.6218 | 0.0 |
MP | LiBO2 | data_[Li4B4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7579]
_cell_length_b [4.3968]
_cell_length_c [6.7081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBO2]
_chemical_formula_sum '[Li4 B4 O8]'
_cell_volume [158.9429]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.4395 0.7178 0.8540 1
B B1 4 0.1265 0.1792 0.7783 1
O O2 4 0.0860 0.6395 0.2655 1
O O3 4 0.3602 0.2239 0.3317 1
] | 5.226 | 0.018 | 0.6842 | 0.0243 |
MP | Dy(IO3)3 | data_[Dy4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8077]
_cell_length_b [6.1301]
_cell_length_c [16.7408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy(IO3)3]
_chemical_formula_sum '[Dy4 I12 O36]'
_cell_volume [820.7878]
_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 0.1473 0.7134 0.6046 1
I I1 4 0.0728 0.6880 0.8581 1
I I2 4 0.3546 0.1444 0.0199 1
I I3 4 0.4183 0.0943 0.3021 1
O O4 4 0.0597 0.5540 0.1869 1
O O5 4 0.0957 0.1054 0.1700 1
O O6 4 0.1152 0.6283 0.9721 1
O O7 4 0.1256 0.1242 0.9853 1
O O8 4 0.3401 0.0831 0.3881 1
O O9 4 0.3444 0.6772 0.7555 1
O O10 4 0.3538 0.5715 0.4411 1
O O11 4 0.3625 0.5111 0.1343 1
O O12 4 0.3906 0.5277 0.6166 1
] | 3.415 | 0.0 | 0.5792 | 0.0 |
MP | Ca3LaMn4O12 | data_[Ca3La1Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4148]
_cell_length_b [5.4263]
_cell_length_c [7.6697]
_cell_angle_alpha [90.3310]
_cell_angle_beta [90.0266]
_cell_angle_gamma [91.2422]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3LaMn4O12]
_chemical_formula_sum '[Ca3 La1 Mn4 O12]'
_cell_volume [225.2954]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0061 0.9602 0.2523 1
Ca Ca1 1 0.4873 0.4641 0.2531 1
Ca Ca2 1 0.5115 0.5374 0.7470 1
La La3 1 0.9987 0.0279 0.7466 1
Mn Mn4 1 0.0004 0.4997 0.0049 1
Mn Mn5 1 0.5000 0.0007 0.4942 1
Mn Mn6 1 0.5014 0.0004 0.0047 1
Mn Mn7 1 0.9993 0.4997 0.4951 1
O O8 1 0.0790 0.4937 0.7524 1
O O9 1 0.1957 0.2227 0.4618 1
O O10 1 0.2096 0.2137 0.0394 1
O O11 1 0.2830 0.7172 0.0465 1
O O12 1 0.2841 0.7158 0.4594 1
O O13 1 0.4376 0.9790 0.7591 1
O O14 1 0.5793 0.0278 0.2402 1
O O15 1 0.7142 0.2853 0.5419 1
O O16 1 0.7174 0.2838 0.9531 1
O O17 1 0.7828 0.7807 0.9642 1
O O18 1 0.7958 0.7722 0.5352 1
O O19 1 0.9169 0.5181 0.2488 1
] | 0.008 | 0.079 | 0.0088 | 0.0775 |
MP | GdH2C2SNO9 | data_[Gd4H8C8S4N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6721]
_cell_length_b [8.8414]
_cell_length_c [15.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdH2C2SNO9]
_chemical_formula_sum '[Gd4 H8 C8 S4 N4 O36]'
_cell_volume [837.9868]
_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
[
Gd Gd0 4 0.3278 0.7312 0.5828 1
H H1 4 0.1975 0.6134 0.9013 1
H H2 4 0.2495 0.0269 0.4670 1
C C3 4 0.3419 0.0230 0.7353 1
C C4 4 0.3928 0.5290 0.7774 1
S S5 4 0.2650 0.1653 0.0260 1
N N6 4 0.0456 0.6574 0.3080 1
O O7 4 0.0450 0.2245 0.9651 1
O O8 4 0.2028 0.5789 0.9622 1
O O9 4 0.2202 0.5634 0.1760 1
O O10 4 0.2664 0.5027 0.5121 1
O O11 4 0.2701 0.6186 0.7209 1
O O12 4 0.3223 0.2012 0.1253 1
O O13 4 0.3473 0.1041 0.8004 1
O O14 4 0.3956 0.0573 0.3402 1
O O15 4 0.4231 0.2379 0.9912 1
] | 0.379 | 0.456 | 0.1702 | 0.2782 |
MP | Sr4Fe3MoO12 | data_[Sr8Fe6Mo2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.9393]
_cell_length_b [7.9393]
_cell_length_c [7.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sr4Fe3MoO12]
_chemical_formula_sum '[Sr8 Fe6 Mo2 O24]'
_cell_volume [500.4319]
_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 8 0.2500 0.2500 0.2500 1
Fe Fe1 6 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0000 0.0000 0.2425 1
O O4 12 0.0000 0.2500 0.5000 1
] | 0.039 | 0.009 | 0.031 | 0.014 |
MP | BaZrSe3 | data_[Ba4Zr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1805]
_cell_length_b [4.0753]
_cell_length_c [15.1788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaZrSe3]
_chemical_formula_sum '[Ba4 Zr4 Se12]'
_cell_volume [567.8904]
_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 0.0665 0.7500 0.6745 1
Zr Zr1 4 0.1637 0.2500 0.9410 1
Se Se2 4 0.0241 0.2500 0.1051 1
Se Se3 4 0.1681 0.2500 0.5054 1
Se Se4 4 0.2139 0.7500 0.2867 1
] | 0.373 | 0.0 | 0.1684 | 0.0 |
MP | Mg2ZnGa | data_[Mg4Zn2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6552]
_cell_length_b [11.1437]
_cell_length_c [15.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2ZnGa]
_chemical_formula_sum '[Mg4 Zn2 Ga2]'
_cell_volume [1870.4166]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2475 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.5000 1
] | 0.071 | 1.391 | 0.0495 | 0.5456 |
MP | ZnCdTe2 | data_[Zn3Cd3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5333]
_cell_length_b [4.5333]
_cell_length_c [22.1997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnCdTe2]
_chemical_formula_sum '[Zn3 Cd3 Te6]'
_cell_volume [395.0919]
_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
[
Zn Zn0 3 0.0000 0.0000 0.5002 1
Cd Cd1 3 0.0000 0.0000 0.9994 1
Te Te2 3 0.0000 0.0000 0.3801 1
Te Te3 3 0.0000 0.0000 0.8703 1
] | 0.657 | 0.024 | 0.2444 | 0.0305 |
MP | KGe | data_[K32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.8774]
_cell_length_b [10.8774]
_cell_length_c [17.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [KGe]
_chemical_formula_sum '[K32 Ge32]'
_cell_volume [2092.8652]
_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
[
K K0 16 0.1232 0.1232 0.7500 1
K K1 16 0.1340 0.2500 0.3750 1
Ge Ge2 32 0.0572 0.3938 0.1981 1
] | 1.01 | 0.009 | 0.3167 | 0.014 |
MP | Li2Mo(PO3)8 | data_[Li2Mo1P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2610]
_cell_length_b [7.3441]
_cell_length_c [9.8200]
_cell_angle_alpha [109.2048]
_cell_angle_beta [98.3525]
_cell_angle_gamma [110.4117]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mo(PO3)8]
_chemical_formula_sum '[Li2 Mo1 P8 O24]'
_cell_volume [443.0153]
_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 0.5506 0.8047 0.7436 1
Li Li1 1 0.9564 0.9776 0.9682 1
Mo Mo2 1 0.4466 0.1968 0.2516 1
P P3 1 0.1847 0.9809 0.6873 1
P P4 1 0.2134 0.5174 0.2067 1
P P5 1 0.2260 0.2793 0.5237 1
P P6 1 0.2571 0.7050 0.9782 1
P P7 1 0.7619 0.2927 0.0247 1
P P8 1 0.7646 0.7365 0.4774 1
P P9 1 0.7938 0.4970 0.8100 1
P P10 1 0.8116 0.0051 0.2954 1
O O11 1 0.0386 0.5575 0.8556 1
O O12 1 0.1342 0.0280 0.8334 1
O O13 1 0.2056 0.1799 0.6436 1
O O14 1 0.2422 0.9043 0.0913 1
O O15 1 0.2482 0.3133 0.1874 1
O O16 1 0.2695 0.5529 0.0623 1
O O17 1 0.3112 0.1561 0.4025 1
O O18 1 0.3146 0.7056 0.3495 1
O O19 1 0.3372 0.5104 0.5901 1
O O20 1 0.3778 0.9500 0.6919 1
O O21 1 0.4253 0.7498 0.9108 1
O O22 1 0.5869 0.2490 0.1010 1
O O23 1 0.6250 0.0580 0.3020 1
O O24 1 0.6529 0.4913 0.4003 1
O O25 1 0.6918 0.3058 0.6631 1
O O26 1 0.6938 0.8611 0.5896 1
O O27 1 0.7271 0.4460 0.9513 1
O O28 1 0.7644 0.6913 0.8197 1
O O29 1 0.7758 0.8026 0.3350 1
O O30 1 0.7805 0.1097 0.9177 1
O O31 1 0.8662 0.9666 0.1535 1
O O32 1 0.9654 0.4429 0.1664 1
O O33 1 0.9902 0.2044 0.4379 1
O O34 1 0.9999 0.7791 0.5464 1
] | 0.045 | 0.073 | 0.0347 | 0.0729 |
MP | K2MoO8 | data_[K36Mo18O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.8614]
_cell_length_b [11.8614]
_cell_length_c [26.3209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K2MoO8]
_chemical_formula_sum '[K36 Mo18 O144]'
_cell_volume [3207.0281]
_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
[
K K0 18 0.0000 0.3548 0.2500 1
K K1 12 0.0000 0.0000 0.3337 1
K K2 6 0.0000 0.0000 0.0000 1
Mo Mo3 18 0.0000 0.3182 0.7500 1
O O4 36 0.0182 0.1829 0.4059 1
O O5 36 0.0297 0.2498 0.8152 1
O O6 36 0.0548 0.2321 0.0474 1
O O7 36 0.0875 0.5134 0.3769 1
] | 1.686 | 0.366 | 0.4181 | 0.2397 |
MP | LiFeP2O7 | data_[Li8Fe8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6487]
_cell_length_b [8.1431]
_cell_length_c [13.4179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li8 Fe8 P16 O56]'
_cell_volume [984.7422]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1066 0.1261 0.1290 1
Fe Fe1 8 0.1394 0.2632 0.6419 1
P P2 8 0.1233 0.4563 0.4264 1
P P3 8 0.1705 0.0758 0.8640 1
O O4 8 0.0136 0.4531 0.6453 1
O O5 8 0.0225 0.0899 0.8830 1
O O6 8 0.0854 0.3005 0.4766 1
O O7 8 0.1788 0.0929 0.3152 1
O O8 8 0.1999 0.4121 0.0214 1
O O9 8 0.2050 0.2208 0.8040 1
O O10 8 0.2396 0.4297 0.3744 1
] | 2.563 | 0.019 | 0.5113 | 0.0254 |
MP | CdI2 | data_[Cd8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3334]
_cell_length_b [4.3334]
_cell_length_c [59.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd8 I16]'
_cell_volume [963.5189]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0313 1
Cd Cd1 1 0.0000 0.0000 0.4062 1
Cd Cd2 1 0.0000 0.0000 0.5313 1
Cd Cd3 1 0.0000 0.0000 0.6562 1
Cd Cd4 1 0.0000 0.0000 0.7813 1
Cd Cd5 1 0.0000 0.0000 0.9062 1
Cd Cd6 1 0.3333 0.6667 0.1562 1
Cd Cd7 1 0.3333 0.6667 0.2812 1
I I8 1 0.0000 0.0000 0.1271 1
I I9 1 0.0000 0.0000 0.2521 1
I I10 1 0.3333 0.6667 0.0022 1
I I11 1 0.3333 0.6667 0.3771 1
I I12 1 0.3333 0.6667 0.5022 1
I I13 1 0.3333 0.6667 0.6271 1
I I14 1 0.3333 0.6667 0.7522 1
I I15 1 0.3333 0.6667 0.8771 1
I I16 1 0.6667 0.3333 0.0604 1
I I17 1 0.6667 0.3333 0.1854 1
I I18 1 0.6667 0.3333 0.3104 1
I I19 1 0.6667 0.3333 0.4354 1
I I20 1 0.6667 0.3333 0.5604 1
I I21 1 0.6667 0.3333 0.6854 1
I I22 1 0.6667 0.3333 0.8104 1
I I23 1 0.6667 0.3333 0.9354 1
] | 2.377 | 0.0 | 0.494 | 0.0 |
MP | CaO | data_[Ca8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [4.7101]
_cell_length_b [4.7184]
_cell_length_c [16.7490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca8 O8]'
_cell_volume [372.2379]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0672 0.8215 1
O O1 8 0.0000 0.0670 0.6804 1
] | 2.087 | 0.21 | 0.4646 | 0.1617 |
MP | K3IrCl6 | data_[K12Ir4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7465]
_cell_length_b [7.5937]
_cell_length_c [12.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3IrCl6]
_chemical_formula_sum '[K12 Ir4 Cl24]'
_cell_volume [1114.6942]
_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 0.1817 0.0657 0.3865 1
K K1 4 0.1827 0.5692 0.2348 1
K K2 4 0.4023 0.0398 0.1417 1
Ir Ir3 2 0.0000 0.0000 0.0000 1
Ir Ir4 2 0.5000 0.0000 0.5000 1
Cl Cl5 4 0.0001 0.1292 0.8215 1
Cl Cl6 4 0.1389 0.2035 0.1015 1
Cl Cl7 4 0.1462 0.6911 0.4947 1
Cl Cl8 4 0.3773 0.6860 0.8608 1
Cl Cl9 4 0.3839 0.0019 0.6196 1
Cl Cl10 4 0.4082 0.2440 0.9008 1
] | 1.904 | 0.0 | 0.4443 | 0.0 |
MP | Te2Mo3W(Se2S)2 | data_[Te2Mo3W1Se4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3443]
_cell_length_b [3.3443]
_cell_length_c [38.0394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2Mo3W(Se2S)2]
_chemical_formula_sum '[Te2 Mo3 W1 Se4 S2]'
_cell_volume [368.4566]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.0440 1
Te Te1 1 0.0000 0.0000 0.1437 1
Mo Mo2 1 0.0000 0.0000 0.2818 1
Mo Mo3 1 0.6667 0.3333 0.0939 1
Mo Mo4 1 0.6667 0.3333 0.4697 1
W W5 1 0.0000 0.0000 0.6575 1
Se Se6 1 0.6667 0.3333 0.2380 1
Se Se7 1 0.6667 0.3333 0.3257 1
Se Se8 1 0.6667 0.3333 0.6135 1
Se Se9 1 0.6667 0.3333 0.7016 1
S S10 1 0.0000 0.0000 0.4298 1
S S11 1 0.0000 0.0000 0.5095 1
] | 0.155 | 0.102 | 0.0896 | 0.0943 |
MP | NiF2 | data_[Ni2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7013]
_cell_length_b [4.7013]
_cell_length_c [3.1209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [NiF2]
_chemical_formula_sum '[Ni2 F4]'
_cell_volume [68.9779]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1960 0.8040 0.5000 1
] | 4.912 | 0.0 | 0.6687 | 0.0 |
MP | Li2Fe5O5F7 | data_[Li2Fe5O5F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9101]
_cell_length_b [5.9872]
_cell_length_c [6.1764]
_cell_angle_alpha [99.4894]
_cell_angle_beta [99.9031]
_cell_angle_gamma [99.4743]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe5O5F7]
_chemical_formula_sum '[Li2 Fe5 O5 F7]'
_cell_volume [208.1193]
_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 0.3140 0.6004 0.1172 1
Li Li1 1 0.8647 0.6776 0.4062 1
Fe Fe2 1 0.1390 0.3400 0.5870 1
Fe Fe3 1 0.4108 0.8643 0.6810 1
Fe Fe4 1 0.6246 0.1551 0.3467 1
Fe Fe5 1 0.6464 0.3838 0.8356 1
Fe Fe6 1 0.9846 0.0049 0.0154 1
O O7 1 0.3970 0.1658 0.5704 1
O O8 1 0.4080 0.5817 0.7940 1
O O9 1 0.6778 0.0653 0.8938 1
O O10 1 0.8231 0.4049 0.5995 1
O O11 1 0.9423 0.1146 0.3144 1
F F12 1 0.0752 0.8790 0.7164 1
F F13 1 0.1241 0.2982 0.9387 1
F F14 1 0.1807 0.5946 0.3977 1
F F15 1 0.3203 0.9554 0.1304 1
F F16 1 0.5797 0.4090 0.1807 1
F F17 1 0.6082 0.8319 0.4420 1
F F18 1 0.8794 0.6736 0.0328 1
] | 1.677 | 0.099 | 0.417 | 0.0922 |
MP | ThSnI6 | data_[Th2Sn2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.8236]
_cell_length_b [7.8236]
_cell_length_c [14.2197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ThSnI6]
_chemical_formula_sum '[Th2 Sn2 I12]'
_cell_volume [753.7710]
_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
[
Th Th0 2 0.3333 0.6667 0.2500 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
I I2 12 0.0080 0.3455 0.3741 1
] | 1.98 | 0.021 | 0.4529 | 0.0275 |
MP | H8PdC2NCl3 | data_[H32Pd4C8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
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 [C2/c]
_cell_length_a [7.9480]
_cell_length_b [13.3389]
_cell_length_c [7.2344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8PdC2NCl3]
_chemical_formula_sum '[H32 Pd4 C8 N4 Cl12]'
_cell_volume [766.9628]
_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 0.0170 0.2656 0.5384 1
H H1 8 0.0894 0.4196 0.6898 1
H H2 8 0.1382 0.3614 0.9996 1
H H3 8 0.1750 0.2638 0.8329 1
Pd Pd4 4 0.0000 0.0000 0.0000 1
C C5 8 0.0801 0.3115 0.8970 1
N N6 4 0.0000 0.3735 0.7500 1
Cl Cl7 8 0.2489 0.4283 0.3951 1
Cl Cl8 4 0.0000 0.1099 0.2500 1
] | 1.645 | 0.055 | 0.4129 | 0.0585 |
MP | NaLiFe2(SiO3)4 | data_[Na2Li2Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7901]
_cell_length_b [8.8735]
_cell_length_c [5.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaLiFe2(SiO3)4]
_chemical_formula_sum '[Na2 Li2 Fe4 Si8 O24]'
_cell_volume [440.8424]
_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 0.2940 0.5000 1
Li Li1 2 0.0000 0.7463 0.0000 1
Fe Fe2 2 0.0000 0.1008 0.0000 1
Fe Fe3 2 0.0000 0.8971 0.5000 1
Si Si4 4 0.2062 0.5879 0.4987 1
Si Si5 4 0.2075 0.4094 0.0015 1
O O6 4 0.1140 0.9141 0.8944 1
O O7 4 0.1157 0.0789 0.3927 1
O O8 4 0.1339 0.7530 0.4270 1
O O9 4 0.1397 0.2420 0.9447 1
O O10 4 0.1476 0.4934 0.2189 1
O O11 4 0.1476 0.5021 0.7185 1
] | 2.738 | 0.01 | 0.5267 | 0.0152 |
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