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 | CsZr2Al(PO4)4 | data_[Cs4Zr8Al4P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.8645]
_cell_length_b [9.5520]
_cell_length_c [18.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CsZr2Al(PO4)4]
_chemical_formula_sum '[Cs4 Zr8 Al4 P16 O64]'
_cell_volume [1547.4736]
_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 0.3473 0.7498 0.7500 1
Zr Zr1 8 0.2487 0.0311 0.0714 1
Al Al2 4 0.1995 0.1026 0.7500 1
P P3 8 0.3913 0.1265 0.6017 1
P P4 4 0.0350 0.7500 0.0000 1
P P5 4 0.0988 0.0769 0.2500 1
O O6 8 0.0641 0.1602 0.0512 1
O O7 8 0.1351 0.6525 0.5468 1
O O8 8 0.1774 0.0174 0.1820 1
O O9 8 0.3142 0.0526 0.5372 1
O O10 8 0.3187 0.0749 0.6747 1
O O11 8 0.3754 0.2136 0.0981 1
O O12 8 0.4402 0.5864 0.6040 1
O O13 4 0.0705 0.5368 0.2500 1
O O14 4 0.1034 0.2385 0.2500 1
] | 4.384 | 0.0 | 0.6404 | 0.0 |
MP | KVTeO5 | data_[K4V4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5466]
_cell_length_b [11.8947]
_cell_length_c [7.0739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KVTeO5]
_chemical_formula_sum '[K4 V4 Te4 O20]'
_cell_volume [526.8321]
_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 0.1776 0.1876 0.6636 1
V V1 4 0.3486 0.6214 0.0940 1
Te Te2 4 0.2363 0.5537 0.6019 1
O O3 4 0.1141 0.0897 0.0123 1
O O4 4 0.1763 0.7009 0.1691 1
O O5 4 0.1927 0.5504 0.8628 1
O O6 4 0.4659 0.2020 0.4517 1
O O7 4 0.4665 0.5169 0.2805 1
] | 3.378 | 0.0 | 0.5766 | 0.0 |
MP | BaH2C2O5 | data_[Ba4H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [C2/m]
_cell_length_a [10.3267]
_cell_length_b [8.0129]
_cell_length_c [7.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaH2C2O5]
_chemical_formula_sum '[Ba4 H8 C8 O20]'
_cell_volume [493.1426]
_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 0.2167 0.0000 0.3182 1
H H1 8 0.0469 0.3964 0.8208 1
C C2 8 0.1394 0.0979 0.7605 1
O O3 8 0.0880 0.1676 0.8695 1
O O4 8 0.1890 0.1693 0.6509 1
O O5 4 0.0233 0.5000 0.7310 1
] | 3.185 | 0.056 | 0.5625 | 0.0594 |
MP | Re(Te4Cl3)2 | data_[Re8Te64Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6405]
_cell_length_b [10.1260]
_cell_length_c [32.3234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Re(Te4Cl3)2]
_chemical_formula_sum '[Re8 Te64 Cl48]'
_cell_volume [4137.1627]
_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
[
Re Re0 4 0.0000 0.4218 0.7500 1
Re Re1 4 0.0000 0.5000 0.0000 1
Te Te2 8 0.0161 0.0980 0.0633 1
Te Te3 8 0.0254 0.2113 0.1603 1
Te Te4 8 0.1148 0.1352 0.5820 1
Te Te5 8 0.1520 0.0098 0.1888 1
Te Te6 8 0.1673 0.1094 0.3129 1
Te Te7 8 0.1726 0.1179 0.8597 1
Te Te8 8 0.1963 0.0197 0.4330 1
Te Te9 8 0.2182 0.4935 0.3798 1
Cl Cl10 8 0.0270 0.4216 0.6777 1
Cl Cl11 8 0.0620 0.4726 0.0692 1
Cl Cl12 8 0.1092 0.3249 0.9775 1
Cl Cl13 8 0.1306 0.4095 0.2564 1
Cl Cl14 8 0.1319 0.2590 0.7594 1
Cl Cl15 8 0.1366 0.3458 0.4860 1
] | 0.205 | 0.133 | 0.1101 | 0.1153 |
MP | Fe3(PO5)2 | data_[Fe6P4O20]
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 [C2/m]
_cell_length_a [13.5390]
_cell_length_b [5.4672]
_cell_length_c [5.1646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3(PO5)2]
_chemical_formula_sum '[Fe6 P4 O20]'
_cell_volume [357.2934]
_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 0.2500 0.2500 0.5000 1
Fe Fe1 2 0.0000 0.5000 0.5000 1
P P2 4 0.1131 0.0000 0.8635 1
O O3 8 0.0505 0.2365 0.7872 1
O O4 4 0.1421 0.5000 0.4466 1
O O5 4 0.1718 0.0000 0.1867 1
O O6 4 0.2006 0.0000 0.7241 1
] | 0.488 | 0.116 | 0.2018 | 0.104 |
MP | Sm10Se19 | data_[Sm20Se38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.2400]
_cell_length_b [9.2400]
_cell_length_c [16.8941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Sm10Se19]
_chemical_formula_sum '[Sm20 Se38]'
_cell_volume [1442.3898]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0975 0.2071 0.1305 1
Sm Sm1 8 0.1029 0.1970 0.6436 1
Sm Sm2 4 0.0000 0.5000 0.3670 1
Se Se3 8 0.0767 0.7205 0.5000 1
Se Se4 8 0.0976 0.2011 0.8204 1
Se Se5 8 0.1005 0.1974 0.3129 1
Se Se6 8 0.1296 0.6868 0.0007 1
Se Se7 4 0.0000 0.5000 0.1860 1
Se Se8 2 0.0000 0.0000 0.0000 1
] | 0.523 | 0.0 | 0.2112 | 0.0 |
MP | CaMg30NbO32 | data_[Ca1Mg30Nb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5807]
_cell_length_b [8.5807]
_cell_length_c [8.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30NbO32]
_chemical_formula_sum '[Ca1 Mg30 Nb1 O32]'
_cell_volume [635.4711]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2546 0.2507 1
Mg Mg2 8 0.2503 0.5000 0.2501 1
Mg Mg3 4 0.2519 0.2519 0.5000 1
Mg Mg4 4 0.2529 0.2529 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Nb Nb9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2497 0.2497 0.2501 1
O O11 4 0.0000 0.2631 0.5000 1
O O12 4 0.0000 0.2638 0.0000 1
O O13 4 0.0000 0.5000 0.2508 1
O O14 4 0.2519 0.5000 0.5000 1
O O15 4 0.2525 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2493 1
O O17 2 0.5000 0.5000 0.2502 1
] | 0.143 | 0.07 | 0.0844 | 0.0706 |
MP | Li5CoO3F | data_[Li20Co4O12F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3411]
_cell_length_b [9.1634]
_cell_length_c [4.7548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5CoO3F]
_chemical_formula_sum '[Li20 Co4 O12 F4]'
_cell_volume [395.3412]
_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 0.1287 0.2127 0.8838 1
Li Li1 8 0.1306 0.3008 0.3737 1
Li Li2 4 0.1401 0.0000 0.3816 1
Co Co3 4 0.1282 0.5000 0.8764 1
O O4 8 0.2474 0.3539 0.7535 1
O O5 4 0.0000 0.3634 0.0000 1
F F6 4 0.0000 0.1480 0.5000 1
] | 0.172 | 0.138 | 0.0968 | 0.1185 |
MP | Li3Cr(CoO3)2 | data_[Li6Cr2Co4O12]
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 [P1]
_cell_length_a [2.9561]
_cell_length_b [6.5861]
_cell_length_c [11.8670]
_cell_angle_alpha [75.8394]
_cell_angle_beta [88.0716]
_cell_angle_gamma [77.3298]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Cr(CoO3)2]
_chemical_formula_sum '[Li6 Cr2 Co4 O12]'
_cell_volume [218.5162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0082 0.9959 0.2489 1
Li Li1 1 0.3323 0.3322 0.0818 1
Li Li2 1 0.3357 0.3294 0.5824 1
Li Li3 1 0.6571 0.6681 0.9161 1
Li Li4 1 0.6593 0.6763 0.4161 1
Li Li5 1 0.9950 0.9948 0.7504 1
Cr Cr6 1 0.3208 0.3392 0.8317 1
Cr Cr7 1 0.3385 0.3283 0.3328 1
Co Co8 1 0.6684 0.6616 0.1663 1
Co Co9 1 0.6711 0.6711 0.6660 1
Co Co10 1 0.9939 0.0005 0.9998 1
Co Co11 1 0.9992 0.9955 0.4992 1
O O12 1 0.1548 0.6699 0.0496 1
O O13 1 0.1640 0.6834 0.5440 1
O O14 1 0.1657 0.6614 0.7864 1
O O15 1 0.1880 0.6540 0.2859 1
O O16 1 0.4607 0.0069 0.3809 1
O O17 1 0.4669 0.0130 0.8800 1
O O18 1 0.5150 0.9927 0.1167 1
O O19 1 0.5391 0.9863 0.6190 1
O O20 1 0.8112 0.3290 0.9481 1
O O21 1 0.8288 0.3490 0.7120 1
O O22 1 0.8323 0.3111 0.4522 1
O O23 1 0.8492 0.3354 0.2163 1
] | 1.758 | 0.058 | 0.4271 | 0.061 |
MP | Li2Cr3O10 | data_[Li8Cr12O40]
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 [P2_1/c]
_cell_length_a [6.7970]
_cell_length_b [16.9181]
_cell_length_c [8.8585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cr3O10]
_chemical_formula_sum '[Li8 Cr12 O40]'
_cell_volume [836.6070]
_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 0.0765 0.1723 0.5265 1
Li Li1 4 0.4777 0.6053 0.1337 1
Cr Cr2 4 0.0981 0.5020 0.2338 1
Cr Cr3 4 0.2615 0.5894 0.6044 1
Cr Cr4 4 0.4237 0.7267 0.4482 1
O O5 4 0.0090 0.0862 0.6415 1
O O6 4 0.0240 0.6425 0.5141 1
O O7 4 0.1145 0.0672 0.3777 1
O O8 4 0.1611 0.7376 0.8709 1
O O9 4 0.1959 0.5038 0.4719 1
O O10 4 0.3257 0.5300 0.2321 1
O O11 4 0.3573 0.5650 0.8109 1
O O12 4 0.3703 0.2048 0.4432 1
O O13 4 0.4242 0.6892 0.2779 1
O O14 4 0.4776 0.6492 0.6109 1
] | 2.04 | 0.102 | 0.4595 | 0.0943 |
MP | Ba(ZnN)2 | data_[Ba4Zn8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6654]
_cell_length_b [6.6654]
_cell_length_c [8.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba(ZnN)2]
_chemical_formula_sum '[Ba4 Zn8 N8]'
_cell_volume [365.9028]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.2500 1
Zn Zn1 8 0.1348 0.3652 0.5000 1
N N2 8 0.1633 0.3367 0.0000 1
] | 0.519 | 0.167 | 0.2101 | 0.1366 |
MP | Ba3Al2F12 | data_[Ba12Al8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [10.0452]
_cell_length_b [10.3524]
_cell_length_c [9.6754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ba3Al2F12]
_chemical_formula_sum '[Ba12 Al8 F48]'
_cell_volume [1006.1610]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2521 1
Ba Ba1 4 0.1471 0.1447 0.5000 1
Ba Ba2 4 0.2126 0.2316 0.0000 1
Al Al3 8 0.1420 0.8977 0.1854 1
F F4 8 0.0498 0.7528 0.1509 1
F F5 8 0.0934 0.8981 0.3638 1
F F6 8 0.2048 0.3106 0.2788 1
F F7 8 0.2336 0.0491 0.2110 1
F F8 4 0.0000 0.0000 0.1351 1
F F9 4 0.0344 0.6433 0.5000 1
F F10 4 0.1451 0.4773 0.0000 1
F F11 4 0.1971 0.9025 0.0000 1
] | 6.724 | 0.0 | 0.748 | 0.0 |
MP | NaNd3Ti2(SbO7)2 | data_[Na2Nd6Ti4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6827]
_cell_length_b [7.4789]
_cell_length_c [7.3228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaNd3Ti2(SbO7)2]
_chemical_formula_sum '[Na2 Nd6 Ti4 Sb4 O28]'
_cell_volume [572.7305]
_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 0.5000 0.0000 1
Nd Nd1 4 0.2500 0.2500 0.0000 1
Nd Nd2 2 0.0000 0.5000 0.5000 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
Ti Ti4 2 0.0000 0.0000 0.5000 1
Sb Sb5 4 0.2500 0.2500 0.5000 1
O O6 8 0.1233 0.1991 0.5752 1
O O7 8 0.1289 0.1899 0.1801 1
O O8 4 0.0694 0.0000 0.8166 1
O O9 4 0.1279 0.5000 0.8745 1
O O10 4 0.1740 0.5000 0.4294 1
] | 2.219 | 0.004 | 0.4784 | 0.0073 |
MP | Th(InBr3)2 | data_[Th4In8Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9102]
_cell_length_b [14.9052]
_cell_length_c [9.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th(InBr3)2]
_chemical_formula_sum '[Th4 In8 Br24]'
_cell_volume [1214.1937]
_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
[
Th Th0 4 0.0000 0.0608 0.2500 1
In In1 8 0.0124 0.3453 0.0028 1
Br Br2 8 0.0194 0.1134 0.9440 1
Br Br3 8 0.1947 0.4945 0.2652 1
Br Br4 8 0.2018 0.2235 0.2680 1
] | 2.754 | 0.0 | 0.5281 | 0.0 |
MP | TlRe3(Se2Cl)2 | data_[Tl2Re6Se8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6856]
_cell_length_b [9.1122]
_cell_length_c [9.1645]
_cell_angle_alpha [85.2297]
_cell_angle_beta [82.5607]
_cell_angle_gamma [69.4376]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlRe3(Se2Cl)2]
_chemical_formula_sum '[Tl2 Re6 Se8 Cl4]'
_cell_volume [517.9119]
_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
[
Tl Tl0 2 0.1788 0.6404 0.4692 1
Re Re1 2 0.2728 0.9239 0.0221 1
Re Re2 2 0.3256 0.1784 0.1043 1
Re Re3 2 0.4085 0.1024 0.8208 1
Se Se4 2 0.0254 0.2101 0.9450 1
Se Se5 2 0.2021 0.9952 0.2914 1
Se Se6 2 0.3603 0.8518 0.7544 1
Se Se7 2 0.4643 0.3429 0.9056 1
Cl Cl8 2 0.0974 0.4106 0.2390 1
Cl Cl9 2 0.2952 0.2390 0.5870 1
] | 1.506 | 0.002 | 0.3945 | 0.0042 |
MP | BF2 | data_[B4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9339]
_cell_length_b [6.6667]
_cell_length_c [6.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BF2]
_chemical_formula_sum '[B4 F8]'
_cell_volume [179.3393]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1416 0.0645 0.6310 1
F F1 4 0.0483 0.2019 0.7283 1
F F2 4 0.4631 0.0332 0.7487 1
] | 4.899 | 0.121 | 0.668 | 0.1073 |
MP | Al2CoP3NO14 | data_[Al8Co4P12N4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0540]
_cell_length_b [10.3579]
_cell_length_c [8.9347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2CoP3NO14]
_chemical_formula_sum '[Al8 Co4 P12 N4 O56]'
_cell_volume [1137.8391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1759 0.4227 0.0749 1
Co Co1 4 0.0000 0.2150 0.2500 1
P P2 8 0.2103 0.1297 0.1679 1
P P3 4 0.0000 0.4913 0.2500 1
N N4 4 0.0000 0.1393 0.7500 1
O O5 8 0.0632 0.4237 0.8902 1
O O6 8 0.0734 0.3941 0.1972 1
O O7 8 0.0906 0.1128 0.1695 1
O O8 8 0.0995 0.2054 0.4622 1
O O9 8 0.2131 0.4245 0.6734 1
O O10 8 0.2215 0.0538 0.0279 1
O O11 8 0.2347 0.2729 0.1585 1
] | 0.008 | 0.567 | 0.0088 | 0.321 |
MP | Ba7Sn3Se13 | data_[Ba28Sn12Se52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9153]
_cell_length_b [25.4189]
_cell_length_c [9.4236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba7Sn3Se13]
_chemical_formula_sum '[Ba28 Sn12 Se52]'
_cell_volume [3093.7137]
_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 0.0243 0.1587 0.9134 1
Ba Ba1 8 0.1566 0.1566 0.3966 1
Ba Ba2 8 0.1874 0.5303 0.3800 1
Ba Ba3 4 0.1462 0.7500 0.6021 1
Sn Sn4 8 0.0493 0.5524 0.8007 1
Sn Sn5 4 0.2430 0.2500 0.6937 1
Se Se6 8 0.0791 0.0382 0.6891 1
Se Se7 8 0.0920 0.6209 0.6091 1
Se Se8 8 0.1411 0.0727 0.1399 1
Se Se9 8 0.1663 0.5728 0.0128 1
Se Se10 8 0.2164 0.6679 0.3332 1
Se Se11 4 0.0469 0.2500 0.6413 1
Se Se12 4 0.1043 0.2500 0.1686 1
Se Se13 4 0.1499 0.7500 0.9645 1
] | 1.5 | 0.006 | 0.3936 | 0.0101 |
MP | Gd3CuGeS7 | data_[Gd6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9964]
_cell_length_b [9.9964]
_cell_length_c [5.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Gd3CuGeS7]
_chemical_formula_sum '[Gd6 Cu2 Ge2 S14]'
_cell_volume [505.0501]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 6 0.1299 0.7731 0.7491 1
Cu Cu1 2 0.0000 0.0000 0.2058 1
Ge Ge2 2 0.3333 0.6667 0.3323 1
S S3 6 0.0951 0.8389 0.2190 1
S S4 6 0.1002 0.5192 0.4914 1
S S5 2 0.3333 0.6667 0.9545 1
] | 1.133 | 0.06 | 0.3381 | 0.0626 |
MP | SeN | data_[Se16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2475]
_cell_length_b [7.9036]
_cell_length_c [12.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SeN]
_chemical_formula_sum '[Se16 N16]'
_cell_volume [704.6033]
_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
[
Se Se0 4 0.1995 0.5451 0.9658 1
Se Se1 4 0.2006 0.5777 0.4946 1
Se Se2 4 0.3065 0.7081 0.3496 1
Se Se3 4 0.4371 0.2103 0.3466 1
N N4 4 0.0830 0.7246 0.9700 1
N N5 4 0.1879 0.5949 0.8239 1
N N6 4 0.4466 0.6099 0.6573 1
N N7 4 0.4480 0.2391 0.9880 1
] | 1.878 | 0.634 | 0.4413 | 0.3447 |
MP | CaInI3 | data_[Ca4In4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6186]
_cell_length_b [15.1339]
_cell_length_c [11.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaInI3]
_chemical_formula_sum '[Ca4 In4 I12]'
_cell_volume [819.5803]
_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
In In1 4 0.0000 0.2483 0.2500 1
I I2 8 0.0000 0.3628 0.5554 1
I I3 4 0.0000 0.0800 0.7500 1
] | 2.783 | 0.021 | 0.5305 | 0.0275 |
MP | Ba3SbAs | data_[Ba3Sb1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.2178]
_cell_length_b [6.2178]
_cell_length_c [6.2178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ba3SbAs]
_chemical_formula_sum '[Ba3 Sb1 As1]'
_cell_volume [240.3849]
_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 3 0.0000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
As As2 1 0.5000 0.5000 0.5000 1
] | 0.149 | 0.228 | 0.087 | 0.1716 |
MP | Li4VTe(WO6)2 | data_[Li4V1Te1W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1625]
_cell_length_b [5.5612]
_cell_length_c [7.7834]
_cell_angle_alpha [96.1333]
_cell_angle_beta [90.4999]
_cell_angle_gamma [90.1242]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VTe(WO6)2]
_chemical_formula_sum '[Li4 V1 Te1 W2 O12]'
_cell_volume [222.1695]
_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 0.0059 0.5802 0.7275 1
Li Li1 1 0.4868 0.0865 0.7270 1
Li Li2 1 0.5094 0.0623 0.1882 1
Li Li3 1 0.9963 0.5757 0.1898 1
V V4 1 0.9866 0.0050 0.9784 1
Te Te5 1 0.4996 0.5265 0.4841 1
W W6 1 0.0030 0.0072 0.4793 1
W W7 1 0.5059 0.5013 0.9968 1
O O8 1 0.1328 0.9989 0.2611 1
O O9 1 0.1498 0.2862 0.5887 1
O O10 1 0.2065 0.6902 0.9520 1
O O11 1 0.3028 0.1950 0.9584 1
O O12 1 0.3057 0.8178 0.5777 1
O O13 1 0.3682 0.5146 0.2480 1
O O14 1 0.6404 0.4627 0.7769 1
O O15 1 0.6783 0.1215 0.4351 1
O O16 1 0.7120 0.7846 0.0706 1
O O17 1 0.7870 0.2894 0.0782 1
O O18 1 0.8480 0.6673 0.4465 1
O O19 1 0.8751 0.9698 0.7643 1
] | 1.678 | 0.059 | 0.4171 | 0.0618 |
MP | MgMnO2 | data_[Mg4Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4237]
_cell_length_b [3.0729]
_cell_length_c [5.3327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgMnO2]
_chemical_formula_sum '[Mg4 Mn4 O8]'
_cell_volume [170.8146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1223 0.2500 0.0790 1
Mn Mn1 4 0.1213 0.7500 0.5810 1
O O2 4 0.0060 0.7500 0.2349 1
O O3 4 0.2463 0.7500 0.9121 1
] | 1.628 | 0.123 | 0.4107 | 0.1087 |
MP | La3SmCr4O12 | data_[La3Sm1Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5443]
_cell_length_b [7.8588]
_cell_length_c [5.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La3SmCr4O12]
_chemical_formula_sum '[La3 Sm1 Cr4 O12]'
_cell_volume [243.5251]
_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
[
La La0 1 0.0069 0.0000 0.0362 1
La La1 1 0.5068 0.5000 0.4666 1
La La2 1 0.9917 0.5000 0.9640 1
Sm Sm3 1 0.4888 0.0000 0.5479 1
Cr Cr4 2 0.5006 0.2483 0.0015 1
Cr Cr5 2 0.9994 0.2476 0.4994 1
O O6 2 0.2147 0.2034 0.7854 1
O O7 2 0.2940 0.2011 0.2936 1
O O8 2 0.7100 0.2905 0.7100 1
O O9 2 0.7920 0.2921 0.2085 1
O O10 1 0.0794 0.5000 0.5164 1
O O11 1 0.4194 0.5000 0.0180 1
O O12 1 0.5804 0.0000 0.9716 1
O O13 1 0.9053 0.0000 0.4825 1
] | 2.69 | 0.009 | 0.5226 | 0.014 |
MP | LiV5F11 | data_[Li4V20F44]
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 [P2_1/c]
_cell_length_a [8.2276]
_cell_length_b [14.4445]
_cell_length_c [10.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV5F11]
_chemical_formula_sum '[Li4 V20 F44]'
_cell_volume [1001.0322]
_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 0.2583 0.0641 0.3894 1
V V1 4 0.0162 0.6631 0.6603 1
V V2 4 0.2378 0.1752 0.6955 1
V V3 4 0.2725 0.6720 0.0479 1
V V4 4 0.4638 0.5043 0.7280 1
V V5 4 0.4942 0.1753 0.0736 1
F F6 4 0.0158 0.6012 0.8408 1
F F7 4 0.0193 0.7474 0.4996 1
F F8 4 0.2185 0.5588 0.7099 1
F F9 4 0.2290 0.2471 0.8674 1
F F10 4 0.2558 0.0904 0.0340 1
F F11 4 0.2570 0.7412 0.8682 1
F F12 4 0.2890 0.0833 0.5728 1
F F13 4 0.2997 0.5913 0.2255 1
F F14 4 0.4814 0.0987 0.8982 1
F F15 4 0.4879 0.0828 0.3970 1
F F16 4 0.4895 0.2465 0.2432 1
] | 2.248 | 0.077 | 0.4813 | 0.076 |
MP | CsY(SeO3)2 | data_[Cs4Y4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.9746]
_cell_length_b [8.9746]
_cell_length_c [8.9746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsY(SeO3)2]
_chemical_formula_sum '[Cs4 Y4 Se8 O24]'
_cell_volume [722.8520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Y Y1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.2373 0.2373 0.2373 1
O O3 24 0.0813 0.1794 0.6610 1
] | 4.102 | 0.0 | 0.6239 | 0.0 |
MP | Mg30CrCdO32 | data_[Mg30Cr1Cd1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5538]
_cell_length_b [8.5538]
_cell_length_c [8.6211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CrCdO32]
_chemical_formula_sum '[Mg30 Cr1 Cd1 O32]'
_cell_volume [630.7887]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2492 0.2523 1
Mg Mg1 8 0.2474 0.5000 0.2526 1
Mg Mg2 4 0.2484 0.2484 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cr Cr8 1 0.0000 0.0000 0.0000 1
Cd Cd9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2502 0.2502 0.2493 1
O O11 4 0.0000 0.2492 0.0000 1
O O12 4 0.0000 0.2523 0.5000 1
O O13 4 0.0000 0.5000 0.2514 1
O O14 4 0.2360 0.5000 0.0000 1
O O15 4 0.2485 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2651 1
O O17 2 0.5000 0.5000 0.2638 1
] | 0.494 | 0.055 | 0.2034 | 0.0585 |
MP | Cu3SbSe3 | data_[Cu12Sb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0467]
_cell_length_b [10.5843]
_cell_length_c [6.9162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3SbSe3]
_chemical_formula_sum '[Cu12 Sb4 Se12]'
_cell_volume [589.0477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0995 0.0461 0.2535 1
Cu Cu1 4 0.1918 0.2500 0.4339 1
Sb Sb2 4 0.2446 0.2500 0.8909 1
Se Se3 8 0.1560 0.0625 0.6512 1
Se Se4 4 0.0017 0.7500 0.8590 1
] | 0.488 | 0.035 | 0.2018 | 0.0411 |
MP | K3Nb2S11 | data_[K24Nb16S88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [36.2378]
_cell_length_b [8.0830]
_cell_length_c [12.5825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Nb2S11]
_chemical_formula_sum '[K24 Nb16 S88]'
_cell_volume [3622.7111]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0323 0.1819 0.5930 1
K K1 8 0.1181 0.2732 0.3284 1
K K2 8 0.2092 0.3483 0.7563 1
Nb Nb3 8 0.0820 0.2007 0.9265 1
Nb Nb4 8 0.1776 0.2162 0.0821 1
S S5 8 0.0392 0.4372 0.9286 1
S S6 8 0.0451 0.0110 0.3539 1
S S7 8 0.0502 0.3074 0.0721 1
S S8 8 0.1054 0.3222 0.7737 1
S S9 8 0.1195 0.0462 0.0929 1
S S10 8 0.1327 0.4470 0.0522 1
S S11 8 0.1395 0.1388 0.8568 1
S S12 8 0.1641 0.0879 0.5528 1
S S13 8 0.1836 0.4862 0.0009 1
S S14 8 0.2025 0.2392 0.2591 1
S S15 8 0.2346 0.1401 0.0054 1
] | 1.387 | 0.0 | 0.3777 | 0.0 |
MP | Mn2SnC10(ClO5)2 | data_[Mn8Sn4C40Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4140]
_cell_length_b [12.3517]
_cell_length_c [16.1048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2SnC10(ClO5)2]
_chemical_formula_sum '[Mn8 Sn4 C40 Cl8 O40]'
_cell_volume [1810.3452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0634 0.6550 0.3629 1
Mn Mn1 4 0.4980 0.7006 0.8733 1
Sn Sn2 4 0.2534 0.6774 0.2954 1
C C3 4 0.0584 0.1348 0.0871 1
C C4 4 0.0668 0.5079 0.3406 1
C C5 4 0.0696 0.6951 0.8783 1
C C6 4 0.0877 0.1690 0.2620 1
C C7 4 0.2332 0.6416 0.4801 1
C C8 4 0.3277 0.1256 0.5766 1
C C9 4 0.3833 0.5932 0.7891 1
C C10 4 0.4221 0.1791 0.0488 1
C C11 4 0.4505 0.6455 0.9617 1
C C12 4 0.4697 0.2387 0.2209 1
Cl Cl13 4 0.1247 0.7158 0.1275 1
Cl Cl14 4 0.3389 0.0008 0.7833 1
O O15 4 0.0629 0.0841 0.8264 1
O O16 4 0.0732 0.6022 0.8881 1
O O17 4 0.1350 0.1198 0.0547 1
O O18 4 0.1839 0.1748 0.3390 1
O O19 4 0.2167 0.0803 0.5448 1
O O20 4 0.3104 0.5257 0.7379 1
O O21 4 0.3384 0.6340 0.5530 1
O O22 4 0.3741 0.1055 0.9985 1
O O23 4 0.4223 0.6095 0.0174 1
O O24 4 0.4453 0.2033 0.2783 1
] | 2.698 | 0.531 | 0.5232 | 0.3076 |
MP | P3W2O13 | data_[P6W4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4520]
_cell_length_b [7.5463]
_cell_length_c [11.3183]
_cell_angle_alpha [76.4062]
_cell_angle_beta [86.2441]
_cell_angle_gamma [79.7539]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P3W2O13]
_chemical_formula_sum '[P6 W4 O26]'
_cell_volume [526.9335]
_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
[
P P0 2 0.1186 0.4752 0.3111 1
P P1 2 0.2614 0.7983 0.3347 1
P P2 2 0.2643 0.9349 0.8903 1
W W3 2 0.2109 0.2098 0.0935 1
W W4 2 0.2381 0.2005 0.5935 1
O O5 2 0.0806 0.7872 0.4288 1
O O6 2 0.0934 0.8090 0.9059 1
O O7 2 0.1077 0.4535 0.6589 1
O O8 2 0.1418 0.3774 0.2030 1
O O9 2 0.2129 0.3752 0.9589 1
O O10 2 0.2225 0.0992 0.7841 1
O O11 2 0.2404 0.6474 0.2557 1
O O12 2 0.2422 0.9867 0.2468 1
O O13 2 0.2456 0.3500 0.4170 1
O O14 2 0.2648 0.0017 0.0105 1
O O15 2 0.3094 0.9775 0.5725 1
O O16 2 0.4734 0.7318 0.3942 1
O O17 2 0.4805 0.8090 0.8833 1
] | 2.149 | 0.01 | 0.4711 | 0.0152 |
MP | Ta3Sb(PO4)6 | data_[Ta9Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8872]
_cell_length_b [8.8872]
_cell_length_c [22.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ta3Sb(PO4)6]
_chemical_formula_sum '[Ta9 Sb3 P18 O72]'
_cell_volume [1547.4297]
_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
[
Ta Ta0 3 0.0000 0.0000 0.1434 1
Ta Ta1 3 0.0000 0.0000 0.3584 1
Ta Ta2 3 0.0000 0.0000 0.8566 1
Sb Sb3 3 0.0000 0.0000 0.6394 1
P P4 9 0.0452 0.6701 0.4173 1
P P5 9 0.0611 0.3782 0.9164 1
O O6 9 0.0011 0.8097 0.0993 1
O O7 9 0.0356 0.8398 0.4088 1
O O8 9 0.0468 0.8148 0.6948 1
O O9 9 0.0491 0.1977 0.9083 1
O O10 9 0.1434 0.4499 0.2498 1
O O11 9 0.1636 0.4860 0.8624 1
O O12 9 0.1693 0.7016 0.4706 1
O O13 9 0.1696 0.4675 0.9731 1
] | 2.273 | 0.0 | 0.4838 | 0.0 |
MP | Cs3P3HO9 | data_[Cs6P6H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P-1]
_cell_length_a [8.0477]
_cell_length_b [8.3170]
_cell_length_c [10.7219]
_cell_angle_alpha [68.6026]
_cell_angle_beta [85.4593]
_cell_angle_gamma [84.9449]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3P3HO9]
_chemical_formula_sum '[Cs6 P6 H2 O18]'
_cell_volume [664.7212]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1112 0.2125 0.6664 1
Cs Cs1 2 0.2402 0.7586 0.0189 1
Cs Cs2 2 0.3701 0.7068 0.6307 1
P P3 2 0.0793 0.2691 0.2522 1
P P4 2 0.2572 0.2720 0.9981 1
P P5 2 0.3577 0.0110 0.2600 1
H H6 2 0.2916 0.5206 0.4108 1
O O7 2 0.0519 0.4041 0.3150 1
O O8 2 0.0626 0.8386 0.7446 1
O O9 2 0.1451 0.1724 0.9521 1
O O10 2 0.1516 0.3604 0.0973 1
O O11 2 0.2438 0.1450 0.3186 1
O O12 2 0.2598 0.8604 0.2725 1
O O13 2 0.3588 0.4097 0.8995 1
O O14 2 0.3884 0.1358 0.1031 1
O O15 2 0.4768 0.0191 0.6768 1
] | 2.957 | 0.162 | 0.5448 | 0.1336 |
MP | Li4Mn5Sn(PO4)6 | data_[Li4Mn5Sn1P6O24]
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
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 [P1]
_cell_length_a [8.6546]
_cell_length_b [8.7126]
_cell_length_c [8.7158]
_cell_angle_alpha [62.7412]
_cell_angle_beta [63.0463]
_cell_angle_gamma [62.9634]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5Sn(PO4)6]
_chemical_formula_sum '[Li4 Mn5 Sn1 P6 O24]'
_cell_volume [494.8246]
_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 0.1483 0.7039 0.3592 1
Li Li1 1 0.2518 0.6481 0.8498 1
Li Li2 1 0.3574 0.1463 0.7108 1
Li Li3 1 0.7068 0.3558 0.1499 1
Mn Mn4 1 0.3454 0.3409 0.3469 1
Mn Mn5 1 0.5125 0.5005 0.4956 1
Mn Mn6 1 0.6541 0.6523 0.6465 1
Mn Mn7 1 0.8469 0.8489 0.8466 1
Mn Mn8 1 0.9812 0.0001 0.9955 1
Sn Sn9 1 0.1493 0.1487 0.1548 1
P P10 1 0.0663 0.4483 0.7566 1
P P11 1 0.2542 0.9421 0.5613 1
P P12 1 0.4351 0.7510 0.0528 1
P P13 1 0.5583 0.2539 0.9441 1
P P14 1 0.7540 0.0563 0.4451 1
P P15 1 0.9438 0.5594 0.2554 1
O O16 1 0.0561 0.5889 0.8224 1
O O17 1 0.0894 0.2472 0.9067 1
O O18 1 0.0905 0.5253 0.3313 1
O O19 1 0.1019 0.9233 0.7484 1
O O20 1 0.1902 0.9882 0.3991 1
O O21 1 0.2379 0.9045 0.0935 1
O O22 1 0.2529 0.4185 0.6001 1
O O23 1 0.3240 0.0899 0.5321 1
O O24 1 0.3957 0.7499 0.5760 1
O O25 1 0.3973 0.1820 0.9972 1
O O26 1 0.4231 0.5993 0.2442 1
O O27 1 0.4382 0.6975 0.9067 1
O O28 1 0.5310 0.3192 0.0946 1
O O29 1 0.5481 0.4106 0.7639 1
O O30 1 0.5933 0.8159 0.9968 1
O O31 1 0.6018 0.2482 0.4234 1
O O32 1 0.6967 0.9038 0.4714 1
O O33 1 0.7428 0.1009 0.9235 1
O O34 1 0.7536 0.5736 0.3965 1
O O35 1 0.8291 0.0188 0.5893 1
O O36 1 0.8988 0.4942 0.7101 1
O O37 1 0.9027 0.0909 0.2424 1
O O38 1 0.9482 0.7354 0.0894 1
O O39 1 0.9913 0.3945 0.1933 1
] | 2.105 | 0.081 | 0.4665 | 0.079 |
MP | CdB4O7 | data_[Cd8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4209]
_cell_length_b [8.9134]
_cell_length_c [14.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdB4O7]
_chemical_formula_sum '[Cd8 B32 O56]'
_cell_volume [1077.4345]
_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 8 0.1261 0.1107 0.1139 1
B B1 8 0.0092 0.0689 0.3375 1
B B2 8 0.0155 0.1677 0.7659 1
B B3 8 0.0552 0.7169 0.5649 1
B B4 8 0.2043 0.1480 0.4551 1
O O5 8 0.0308 0.6142 0.6477 1
O O6 8 0.0324 0.1781 0.2545 1
O O7 8 0.0474 0.0768 0.6924 1
O O8 8 0.1009 0.2387 0.9833 1
O O9 8 0.1111 0.6390 0.0998 1
O O10 8 0.1520 0.6313 0.5000 1
O O11 8 0.1632 0.0554 0.3842 1
] | 4.171 | 0.0 | 0.6281 | 0.0 |
MP | SrLaCuSbO6 | data_[Sr2La2Cu2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5169]
_cell_length_b [5.5639]
_cell_length_c [10.1862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrLaCuSbO6]
_chemical_formula_sum '[Sr2 La2 Cu2 Sb2 O12]'
_cell_volume [265.6307]
_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 0.7657 0.2184 0.7519 1
La La1 2 0.2253 0.2899 0.2461 1
Cu Cu2 2 0.0049 0.2474 0.5022 1
Sb Sb3 2 0.4991 0.2493 0.9996 1
O O4 2 0.1739 0.4722 0.9555 1
O O5 2 0.2435 0.0422 0.4494 1
O O6 2 0.3465 0.2720 0.7752 1
O O7 2 0.6295 0.2368 0.2225 1
O O8 2 0.7723 0.4709 0.5502 1
O O9 2 0.8391 0.0405 0.0474 1
] | 0.368 | 0.056 | 0.1668 | 0.0594 |
MP | KCu(BiS2)2 | data_[K4Cu4Bi8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0451]
_cell_length_b [13.9468]
_cell_length_c [14.4445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KCu(BiS2)2]
_chemical_formula_sum '[K4 Cu4 Bi8 S16]'
_cell_volume [814.8948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1118 0.0063 1
Cu Cu1 4 0.0000 0.1465 0.4753 1
Bi Bi2 4 0.0000 0.3491 0.7955 1
Bi Bi3 4 0.0000 0.3823 0.1789 1
S S4 4 0.0000 0.0171 0.2257 1
S S5 4 0.0000 0.2518 0.6332 1
S S6 4 0.0000 0.2679 0.3615 1
S S7 4 0.0000 0.4288 0.9980 1
] | 0.721 | 0.0 | 0.259 | 0.0 |
MP | Tb6Ge3Se14 | data_[Tb6Ge3Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.4529]
_cell_length_b [10.4529]
_cell_length_c [6.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Tb6Ge3Se14]
_chemical_formula_sum '[Tb6 Ge3 Se14]'
_cell_volume [571.0474]
_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
[
Tb Tb0 3 0.0247 0.5605 0.2509 1
Tb Tb1 3 0.3094 0.1068 0.7518 1
Ge Ge2 1 0.0000 0.0000 0.1714 1
Ge Ge3 1 0.3333 0.6667 0.6697 1
Ge Ge4 1 0.6667 0.3333 0.5191 1
Se Se5 3 0.0863 0.8481 0.0045 1
Se Se6 3 0.1814 0.4290 0.5027 1
Se Se7 3 0.4083 0.1722 0.2773 1
Se Se8 3 0.5030 0.4283 0.7735 1
Se Se9 1 0.0000 0.0000 0.5605 1
Se Se10 1 0.3333 0.6667 0.0591 1
] | 1.108 | 0.019 | 0.3338 | 0.0254 |
MP | Mo3S13N2O | data_[Mo3S13N2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3322]
_cell_length_b [10.2500]
_cell_length_c [10.2574]
_cell_angle_alpha [118.2934]
_cell_angle_beta [106.3321]
_cell_angle_gamma [93.7050]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo3S13N2O]
_chemical_formula_sum '[Mo3 S13 N2 O1]'
_cell_volume [546.9226]
_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
[
Mo Mo0 1 0.1280 0.3244 0.1673 1
Mo Mo1 1 0.9649 0.1629 0.8379 1
Mo Mo2 1 0.9989 0.9963 0.9980 1
S S3 1 0.1096 0.4491 0.0027 1
S S4 1 0.1124 0.1457 0.6365 1
S S5 1 0.1737 0.1653 0.2993 1
S S6 1 0.1962 0.8035 0.0011 1
S S7 1 0.2373 0.5946 0.3915 1
S S8 1 0.3125 0.1524 0.0035 1
S S9 1 0.5141 0.5028 0.3678 1
S S10 1 0.6484 0.9777 0.7986 1
S S11 1 0.7892 0.1611 0.5833 1
S S12 1 0.8076 0.3640 0.0015 1
S S13 1 0.8500 0.1725 0.1983 1
S S14 1 0.8706 0.7576 0.9861 1
S S15 1 0.8734 0.8742 0.7012 1
N N16 1 0.2200 0.7553 0.4580 1
N N17 1 0.8709 0.4105 0.6318 1
O O18 1 0.0656 0.4471 0.6664 1
] | 0.249 | 0.824 | 0.1268 | 0.4052 |
MP | LiCu2F5 | data_[Li4Cu8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6049]
_cell_length_b [10.2896]
_cell_length_c [6.1966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCu2F5]
_chemical_formula_sum '[Li4 Cu8 F20]'
_cell_volume [413.0591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3654 0.7500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.2500 0.2500 0.5000 1
F F3 8 0.1122 0.1666 0.6467 1
F F4 8 0.2469 0.4190 0.7711 1
F F5 4 0.0000 0.3319 0.2500 1
] | 0.265 | 0.082 | 0.1326 | 0.0798 |
MP | Li(NiO2)2 | data_[Li4Ni8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6703]
_cell_length_b [5.6703]
_cell_length_c [9.4280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li(NiO2)2]
_chemical_formula_sum '[Li4 Ni8 O16]'
_cell_volume [262.5180]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0031 1
Li Li1 2 0.3333 0.6667 0.1112 1
Ni Ni2 6 0.1690 0.3379 0.7848 1
Ni Ni3 2 0.3333 0.6667 0.5103 1
O O4 6 0.0340 0.5170 0.6683 1
O O5 6 0.1589 0.8411 0.3942 1
O O6 2 0.0000 0.0000 0.1920 1
O O7 2 0.3333 0.6667 0.8873 1
] | 0.337 | 0.056 | 0.157 | 0.0594 |
MP | K2AsAuS4 | data_[K4As2Au2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8085]
_cell_length_b [7.0369]
_cell_length_c [9.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2AsAuS4]
_chemical_formula_sum '[K4 As2 Au2 S8]'
_cell_volume [464.7135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2012 0.2500 0.5363 1
K K1 2 0.4789 0.7500 0.8411 1
As As2 2 0.2735 0.7500 0.2802 1
Au Au3 2 0.0000 0.0000 0.0000 1
S S4 4 0.0964 0.0122 0.2326 1
S S5 2 0.3051 0.7500 0.5026 1
S S6 2 0.4557 0.2500 0.8253 1
] | 0.999 | 0.0 | 0.3147 | 0.0 |
MP | Rb2MoO8 | data_[Rb8Mo4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0893]
_cell_length_b [8.7951]
_cell_length_c [13.6325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2MoO8]
_chemical_formula_sum '[Rb8 Mo4 O32]'
_cell_volume [762.7213]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0083 0.0191 0.7689 1
Rb Rb1 4 0.3445 0.1885 0.5929 1
Mo Mo2 4 0.3208 0.7208 0.5845 1
O O3 4 0.0820 0.6980 0.1093 1
O O4 4 0.1510 0.7452 0.4217 1
O O5 4 0.2036 0.5108 0.5774 1
O O6 4 0.2855 0.6268 0.1836 1
O O7 4 0.2886 0.6218 0.9718 1
O O8 4 0.3578 0.5517 0.6895 1
O O9 4 0.3676 0.2398 0.3406 1
O O10 4 0.4262 0.1430 0.9271 1
] | 1.91 | 0.364 | 0.445 | 0.2388 |
MP | Li6PS5I | data_[Li24P4S20I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6269]
_cell_length_b [7.2920]
_cell_length_c [12.3979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li6PS5I]
_chemical_formula_sum '[Li24 P4 S20 I4]'
_cell_volume [1076.1698]
_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 0.0086 0.2842 0.6114 1
Li Li1 4 0.0145 0.4335 0.3468 1
Li Li2 4 0.0158 0.0376 0.3659 1
Li Li3 4 0.1916 0.4779 0.1107 1
Li Li4 4 0.2184 0.0067 0.6186 1
Li Li5 4 0.2887 0.2598 0.4414 1
P P6 4 0.2526 0.2547 0.8791 1
S S7 4 0.0798 0.2582 0.8208 1
S S8 4 0.1267 0.2504 0.5010 1
S S9 4 0.3077 0.2556 0.0554 1
S S10 4 0.3099 0.4838 0.8183 1
S S11 4 0.3108 0.0188 0.8254 1
I I12 4 0.0048 0.2628 0.1329 1
] | 2.533 | 0.002 | 0.5086 | 0.0042 |
MP | BePH3O5 | data_[Be4P4H12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
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 [Pna2_1]
_cell_length_a [8.7052]
_cell_length_b [8.9484]
_cell_length_c [5.1685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BePH3O5]
_chemical_formula_sum '[Be4 P4 H12 O20]'
_cell_volume [402.6116]
_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
[
Be Be0 4 0.1665 0.8993 0.5155 1
P P1 4 0.1873 0.0833 0.9810 1
H H2 4 0.0148 0.7232 0.2348 1
H H3 4 0.0585 0.6153 0.0112 1
H H4 4 0.1578 0.4212 0.6716 1
O O5 4 0.0152 0.1030 0.0021 1
O O6 4 0.0286 0.3310 0.5872 1
O O7 4 0.2280 0.7315 0.4901 1
O O8 4 0.2384 0.9930 0.7458 1
O O9 4 0.2448 0.9850 0.2289 1
] | 5.2 | 0.036 | 0.683 | 0.042 |
MP | LiMnBO3 | data_[Li4Mn4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.2580]
_cell_length_b [9.7337]
_cell_length_c [9.3161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnBO3]
_chemical_formula_sum '[Li4 Mn4 B4 O12]'
_cell_volume [278.6186]
_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 0.1089 0.2406 0.3640 1
Mn Mn1 4 0.4920 0.5408 0.7424 1
B B2 4 0.1540 0.7065 0.4020 1
O O3 4 0.0437 0.6001 0.2937 1
O O4 4 0.0912 0.6587 0.8460 1
O O5 4 0.3160 0.6826 0.5557 1
] | 2.307 | 0.06 | 0.4872 | 0.0626 |
MP | Sr16Mn8O29 | data_[Sr16Mn8O29]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9034]
_cell_length_b [10.3899]
_cell_length_c [10.9802]
_cell_angle_alpha [90.0862]
_cell_angle_beta [90.0378]
_cell_angle_gamma [104.0905]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr16Mn8O29]
_chemical_formula_sum '[Sr16 Mn8 O29]'
_cell_volume [763.8704]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0210 0.3173 0.2531 1
Sr Sr1 1 0.0401 0.3324 0.7570 1
Sr Sr2 1 0.2123 0.9313 0.9993 1
Sr Sr3 1 0.2299 0.9208 0.4997 1
Sr Sr4 1 0.2852 0.5806 0.9925 1
Sr Sr5 1 0.2876 0.5701 0.4992 1
Sr Sr6 1 0.4628 0.1688 0.2548 1
Sr Sr7 1 0.4812 0.1850 0.7575 1
Sr Sr8 1 0.5187 0.8138 0.2423 1
Sr Sr9 1 0.5389 0.8248 0.7486 1
Sr Sr10 1 0.7112 0.4296 0.5014 1
Sr Sr11 1 0.7291 0.4314 0.9970 1
Sr Sr12 1 0.7679 0.0759 0.5044 1
Sr Sr13 1 0.7882 0.0710 0.0018 1
Sr Sr14 1 0.9610 0.6664 0.2415 1
Sr Sr15 1 0.9654 0.6815 0.7481 1
Mn Mn16 1 0.0027 0.9999 0.7489 1
Mn Mn17 1 0.2451 0.2493 0.4998 1
Mn Mn18 1 0.2541 0.2514 0.9995 1
Mn Mn19 1 0.4984 0.4994 0.2484 1
Mn Mn20 1 0.5023 0.5021 0.7516 1
Mn Mn21 1 0.7477 0.7494 0.9986 1
Mn Mn22 1 0.7546 0.7505 0.4995 1
Mn Mn23 1 0.9974 0.9991 0.2520 1
O O24 1 0.0055 0.3206 0.5107 1
O O25 1 0.0304 0.3384 0.0096 1
O O26 1 0.1003 0.1023 0.3977 1
O O27 1 0.1343 0.1305 0.8593 1
O O28 1 0.1365 0.1372 0.1296 1
O O29 1 0.2194 0.9118 0.2570 1
O O30 1 0.2465 0.9312 0.7396 1
O O31 1 0.2538 0.5661 0.2385 1
O O32 1 0.2634 0.5810 0.7477 1
O O33 1 0.3665 0.3692 0.3618 1
O O34 1 0.3672 0.3660 0.6337 1
O O35 1 0.3899 0.3870 0.8894 1
O O36 1 0.4678 0.1648 0.5102 1
O O37 1 0.4981 0.1802 0.0115 1
O O38 1 0.5100 0.8318 0.9982 1
O O39 1 0.5319 0.8370 0.4895 1
O O40 1 0.6101 0.6103 0.1131 1
O O41 1 0.6214 0.6193 0.6244 1
O O42 1 0.6290 0.6351 0.8669 1
O O43 1 0.6399 0.6392 0.3696 1
O O44 1 0.7225 0.4100 0.2431 1
O O45 1 0.7396 0.4248 0.7522 1
O O46 1 0.7544 0.0656 0.2611 1
O O47 1 0.7779 0.0877 0.7428 1
O O48 1 0.8623 0.8658 0.1351 1
O O49 1 0.8757 0.8762 0.8807 1
O O50 1 0.8942 0.8917 0.6079 1
O O51 1 0.9835 0.6729 0.9973 1
O O52 1 0.9974 0.6791 0.4892 1
] | 0.381 | 0.0 | 0.1709 | 0.0 |
MP | KNd2CuS4 | data_[K4Nd8Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0732]
_cell_length_b [13.9333]
_cell_length_c [14.0388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KNd2CuS4]
_chemical_formula_sum '[K4 Nd8 Cu4 S16]'
_cell_volume [796.7457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1076 0.2500 1
Nd Nd1 8 0.0000 0.3654 0.0625 1
Cu Cu2 4 0.0000 0.1624 0.7500 1
S S3 8 0.0000 0.2628 0.6151 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.4299 0.2500 1
] | 0.913 | 0.0 | 0.2986 | 0.0 |
MP | AlGa(PO4)2 | data_[Al2Ga2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.1772]
_cell_length_b [7.1079]
_cell_length_c [7.0757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [AlGa(PO4)2]
_chemical_formula_sum '[Al2 Ga2 P4 O16]'
_cell_volume [360.9608]
_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
[
Al Al0 2 0.0000 0.8081 0.5000 1
Ga Ga1 2 0.0000 0.1974 0.0000 1
P P2 4 0.1933 0.5003 0.7458 1
O O3 4 0.0652 0.3304 0.7881 1
O O4 4 0.0725 0.6710 0.6929 1
O O5 4 0.1821 0.9539 0.4243 1
O O6 4 0.1921 0.0417 0.0735 1
] | 4.845 | 0.013 | 0.6653 | 0.0188 |
MP | LiV(PO3)4 | data_[Li4V4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.4416]
_cell_length_b [14.3560]
_cell_length_c [7.8199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiV(PO3)4]
_chemical_formula_sum '[Li4 V4 P16 O48]'
_cell_volume [1026.5293]
_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 0.3420 0.1608 0.7671 1
V V1 4 0.4963 0.3725 0.2376 1
P P2 4 0.0908 0.3287 0.6493 1
P P3 4 0.1340 0.0768 0.1596 1
P P4 4 0.3749 0.4206 0.8125 1
P P5 4 0.4063 0.1765 0.3877 1
O O6 4 0.0055 0.1206 0.2364 1
O O7 4 0.0402 0.3678 0.8195 1
O O8 4 0.1266 0.0287 0.6625 1
O O9 4 0.1311 0.1243 0.9873 1
O O10 4 0.1395 0.2271 0.6878 1
O O11 4 0.2361 0.3890 0.6619 1
O O12 4 0.2761 0.1043 0.3033 1
O O13 4 0.3703 0.2711 0.3004 1
O O14 4 0.3765 0.3699 0.9813 1
O O15 4 0.3775 0.4747 0.3139 1
O O16 4 0.4353 0.1668 0.5812 1
O O17 4 0.4829 0.1491 0.9828 1
] | 2.217 | 0.02 | 0.4782 | 0.0264 |
MP | CdSO4 | data_[Cd4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7651]
_cell_length_b [5.5936]
_cell_length_c [7.4756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdSO4]
_chemical_formula_sum '[Cd4 S4 O16]'
_cell_volume [490.3715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
S S2 4 0.2485 0.5000 0.2333 1
O O3 8 0.2105 0.2217 0.6883 1
O O4 4 0.0584 0.0000 0.2565 1
O O5 4 0.1704 0.5000 0.0756 1
] | 0.819 | 0.582 | 0.2799 | 0.3264 |
MP | BaSnF4 | data_[Ba3Sn3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3240]
_cell_length_b [4.3240]
_cell_length_c [20.9318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaSnF4]
_chemical_formula_sum '[Ba3 Sn3 F12]'
_cell_volume [338.9306]
_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 0.0000 1
Sn Sn1 3 -0.0000 -0.0000 0.5000 1
F F2 6 0.0000 0.0000 0.1300 1
F F3 6 0.0000 0.0000 0.3799 1
] | 3.775 | 0.058 | 0.6036 | 0.061 |
MP | LiCu2P3O10 | data_[Li2Cu4P6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
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 [4.6980]
_cell_length_b [8.3266]
_cell_length_c [9.3346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCu2P3O10]
_chemical_formula_sum '[Li2 Cu4 P6 O20]'
_cell_volume [355.7015]
_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
Cu Cu1 4 0.0413 0.5642 0.3323 1
P P2 2 0.3368 0.7500 0.8218 1
P P3 2 0.4061 0.2500 0.4539 1
P P4 2 0.4743 0.7500 0.1389 1
O O5 4 0.1616 0.5962 0.8123 1
O O6 4 0.2386 0.0968 0.4709 1
O O7 4 0.3068 0.5971 0.1476 1
O O8 2 0.2164 0.2500 0.7553 1
O O9 2 0.2872 0.7500 0.4413 1
O O10 2 0.4296 0.2500 0.0234 1
O O11 2 0.4492 0.2500 0.2867 1
] | 0.043 | 0.032 | 0.0335 | 0.0383 |
MP | Cs2(WO4)3 | data_[Cs2W3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4769]
_cell_length_b [7.5492]
_cell_length_c [7.9647]
_cell_angle_alpha [91.2705]
_cell_angle_beta [117.1273]
_cell_angle_gamma [119.5390]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2(WO4)3]
_chemical_formula_sum '[Cs2 W3 O12]'
_cell_volume [329.9198]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.2206 0.6272 0.3754 1
Cs Cs1 1 0.7212 0.3746 0.6227 1
W W2 1 0.4852 0.5000 0.9862 1
W W3 1 0.5301 0.0190 0.0481 1
W W4 1 0.9689 0.9921 0.9511 1
O O5 1 0.1486 0.0339 0.2562 1
O O6 1 0.1939 0.2872 0.9828 1
O O7 1 0.2152 0.9320 0.0011 1
O O8 1 0.3505 0.4184 0.7200 1
O O9 1 0.3585 0.9386 0.7419 1
O O10 1 0.4363 0.7210 0.0239 1
O O11 1 0.5891 0.2992 0.0234 1
O O12 1 0.7078 0.5639 0.2734 1
O O13 1 0.7125 0.1192 0.3123 1
O O14 1 0.7843 0.8776 0.6881 1
O O15 1 0.7879 0.7172 0.9911 1
O O16 1 0.7897 0.0788 0.0023 1
] | 0.054 | 0.193 | 0.04 | 0.152 |
MP | YBi2IO4 | data_[Y1Bi2I1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9521]
_cell_length_b [3.9521]
_cell_length_c [9.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YBi2IO4]
_chemical_formula_sum '[Y1 Bi2 I1 O4]'
_cell_volume [151.3342]
_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 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2575 1
I I2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1431 1
] | 1.384 | 0.0 | 0.3772 | 0.0 |
MP | TiPO4F | data_[Ti2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2460]
_cell_length_b [5.2469]
_cell_length_c [7.4509]
_cell_angle_alpha [107.0364]
_cell_angle_beta [109.3980]
_cell_angle_gamma [95.7653]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiPO4F]
_chemical_formula_sum '[Ti2 P2 O8 F2]'
_cell_volume [180.4549]
_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 1 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
P P2 2 0.1175 0.4297 0.7621 1
O O3 2 0.1415 0.2585 0.9012 1
O O4 2 0.1845 0.6467 0.3950 1
O O5 2 0.1897 0.7385 0.8875 1
O O6 2 0.3213 0.3680 0.6547 1
F F7 2 0.3189 0.1590 0.2634 1
] | 2.404 | 0.005 | 0.4966 | 0.0088 |
MP | Ba2Y5Cl19 | data_[Ba4Y10Cl38]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.1965]
_cell_length_b [7.4374]
_cell_length_c [29.7573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2Y5Cl19]
_chemical_formula_sum '[Ba4 Y10 Cl38]'
_cell_volume [2024.2163]
_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 0.2279 0.7144 0.7428 1
Ba Ba1 2 0.2445 0.7901 0.1745 1
Y Y2 2 0.1469 0.7349 0.3265 1
Y Y3 2 0.1654 0.2625 0.9701 1
Y Y4 2 0.1770 0.2434 0.5391 1
Y Y5 2 0.4321 0.7706 0.8959 1
Y Y6 2 0.4604 0.2501 0.3965 1
Cl Cl7 2 0.0212 0.2443 0.8901 1
Cl Cl8 2 0.0224 0.3956 0.7415 1
Cl Cl9 2 0.0286 0.5262 0.5022 1
Cl Cl10 2 0.0305 0.4342 0.2930 1
Cl Cl11 2 0.0367 0.5647 0.9933 1
Cl Cl12 2 0.0607 0.2601 0.6169 1
Cl Cl13 2 0.1903 0.7694 0.8401 1
Cl Cl14 2 0.2332 0.0510 0.3630 1
Cl Cl15 2 0.3024 0.9538 0.9566 1
Cl Cl16 2 0.3068 0.9459 0.5737 1
Cl Cl17 2 0.3123 0.5580 0.3896 1
Cl Cl18 2 0.3136 0.2595 0.0521 1
Cl Cl19 2 0.3523 0.7300 0.2717 1
Cl Cl20 2 0.3595 0.2217 0.4770 1
Cl Cl21 2 0.3697 0.4554 0.9341 1
Cl Cl22 2 0.3753 0.4613 0.5834 1
Cl Cl23 2 0.4398 0.1136 0.1716 1
Cl Cl24 2 0.4722 0.7695 0.6864 1
Cl Cl25 2 0.4793 0.5718 0.1389 1
] | 4.359 | 0.083 | 0.639 | 0.0805 |
MP | Ca3(PO4)2 | data_[Ca9P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3143]
_cell_length_b [5.3143]
_cell_length_c [18.8125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3(PO4)2]
_chemical_formula_sum '[Ca9 P6 O24]'
_cell_volume [460.1173]
_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
[
Ca Ca0 6 0.0000 0.0000 0.2038 1
Ca Ca1 3 0.0000 0.0000 0.0000 1
P P2 6 0.0000 0.0000 0.4049 1
O O3 18 0.0137 0.5068 0.2340 1
O O4 6 0.0000 0.0000 0.3233 1
] | 5.464 | 0.041 | 0.6954 | 0.0465 |
MP | KMnO4 | data_[K4Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2319]
_cell_length_b [5.9293]
_cell_length_c [7.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KMnO4]
_chemical_formula_sum '[K4 Mn4 O16]'
_cell_volume [414.7730]
_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 0.1811 0.7500 0.1569 1
Mn Mn1 4 0.0594 0.7500 0.6891 1
O O2 8 0.0783 0.5265 0.8108 1
O O3 4 0.0999 0.2500 0.3983 1
O O4 4 0.1815 0.7500 0.5363 1
] | 2.081 | 0.011 | 0.464 | 0.0164 |
MP | Y21B7(C7I9)2 | data_[Y42B14C28I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.8853]
_cell_length_b [15.6539]
_cell_length_c [18.5409]
_cell_angle_alpha [82.5339]
_cell_angle_beta [85.1222]
_cell_angle_gamma [83.0960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y21B7(C7I9)2]
_chemical_formula_sum '[Y42 B14 C28 I36]'
_cell_volume [3102.0842]
_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
[
Y Y0 2 0.0806 0.6312 0.2067 1
Y Y1 2 0.0906 0.7692 0.3484 1
Y Y2 2 0.1046 0.7400 0.9967 1
Y Y3 2 0.1097 0.4247 0.3552 1
Y Y4 2 0.1098 0.4953 0.0622 1
Y Y5 2 0.1115 0.9134 0.4883 1
Y Y6 2 0.1119 0.8523 0.7901 1
Y Y7 2 0.1154 0.5715 0.4964 1
Y Y8 2 0.1159 0.8738 0.1484 1
Y Y9 2 0.1207 0.7144 0.6430 1
Y Y10 2 0.1209 0.9826 0.9366 1
Y Y11 2 0.1215 0.2745 0.2201 1
Y Y12 2 0.1352 0.0211 0.2894 1
Y Y13 2 0.1360 0.0588 0.6267 1
Y Y14 2 0.1400 0.1196 0.0841 1
Y Y15 2 0.1434 0.6037 0.8458 1
Y Y16 2 0.1450 0.1708 0.4227 1
Y Y17 2 0.1546 0.3560 0.9109 1
Y Y18 2 0.1605 0.2064 0.7634 1
Y Y19 2 0.1670 0.3158 0.5556 1
Y Y20 2 0.1700 0.4602 0.6984 1
B B21 2 0.0006 0.4656 0.2224 1
B B22 2 0.0044 0.7450 0.4966 1
B B23 2 0.0102 0.3949 0.6383 1
B B24 2 0.0200 0.8898 0.6353 1
B B25 2 0.0334 0.0328 0.7751 1
B B26 2 0.0363 0.3239 0.0764 1
B B27 2 0.0504 0.1746 0.9232 1
C C28 2 0.0009 0.3903 0.0150 1
C C29 2 0.0026 0.2459 0.1240 1
C C30 2 0.0072 0.1100 0.9812 1
C C31 2 0.0113 0.1154 0.7282 1
C C32 2 0.0138 0.0282 0.4110 1
C C33 2 0.0166 0.0256 0.1627 1
C C34 2 0.0243 0.3213 0.4424 1
C C35 2 0.0249 0.1726 0.3040 1
C C36 2 0.0280 0.6128 0.7298 1
C C37 2 0.0292 0.2510 0.8701 1
C C38 2 0.0330 0.4682 0.5839 1
C C39 2 0.0425 0.1756 0.5491 1
C C40 2 0.0445 0.4680 0.8370 1
C C41 2 0.0588 0.3219 0.6900 1
I I42 2 0.2828 0.5868 0.3332 1
I I43 2 0.2965 0.7329 0.4879 1
I I44 2 0.3036 0.4205 0.1824 1
I I45 2 0.3075 0.6862 0.1059 1
I I46 2 0.3117 0.8735 0.6533 1
I I47 2 0.3189 0.8548 0.2644 1
I I48 2 0.3274 0.7589 0.8824 1
I I49 2 0.3287 0.9550 0.0470 1
I I50 2 0.3325 0.0324 0.8231 1
I I51 2 0.3376 0.4905 0.9458 1
I I52 2 0.3404 0.1263 0.2069 1
I I53 2 0.3436 0.0129 0.4327 1
I I54 2 0.3445 0.2236 0.9967 1
I I55 2 0.3492 0.2941 0.4010 1
I I56 2 0.3512 0.5989 0.7178 1
I I57 2 0.3561 0.4500 0.5580 1
I I58 2 0.3597 0.1685 0.6236 1
I I59 2 0.3652 0.3276 0.7826 1
] | 0.007 | 0.0 | 0.0079 | 0.0 |
MP | NaPbAu2 | data_[Na2Pb2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1875]
_cell_length_b [11.8773]
_cell_length_c [16.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaPbAu2]
_chemical_formula_sum '[Na2 Pb2 Au4]'
_cell_volume [2230.4129]
_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 0.0000 0.0000 1
Pb Pb1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2464 0.5000 0.5000 1
] | 0.066 | 1.146 | 0.0468 | 0.4907 |
MP | Pr7CoI12 | data_[Pr21Co3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.1659]
_cell_length_b [16.1659]
_cell_length_c [11.1768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7CoI12]
_chemical_formula_sum '[Pr21 Co3 I36]'
_cell_volume [2529.5957]
_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
[
Pr Pr0 18 0.0433 0.8856 0.8587 1
Pr Pr1 3 0.0000 0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0207 0.4338 0.6616 1
I I4 18 0.0505 0.8698 0.3389 1
] | 0.019 | 0.0 | 0.0176 | 0.0 |
MP | LiMnPO4F | data_[Li8Mn8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1110]
_cell_length_b [12.8775]
_cell_length_c [13.0445]
_cell_angle_alpha [60.7766]
_cell_angle_beta [89.9585]
_cell_angle_gamma [89.6513]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnPO4F]
_chemical_formula_sum '[Li8 Mn8 P8 O32 F8]'
_cell_volume [749.2525]
_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 0.2078 0.3294 0.8288 1
Li Li1 1 0.2436 0.5692 0.3232 1
Li Li2 1 0.2575 0.8354 0.8364 1
Li Li3 1 0.2622 0.8209 0.5856 1
Li Li4 1 0.2754 0.8268 0.3317 1
Li Li5 1 0.7376 0.1834 0.4103 1
Li Li6 1 0.7486 0.9280 0.1559 1
Li Li7 1 0.7552 0.6613 0.9189 1
Mn Mn8 1 0.2119 0.6028 0.8206 1
Mn Mn9 1 0.2132 0.3191 0.6135 1
Mn Mn10 1 0.2831 0.8214 0.1042 1
Mn Mn11 1 0.3024 0.1188 0.3121 1
Mn Mn12 1 0.7101 0.8986 0.6778 1
Mn Mn13 1 0.7179 0.1827 0.8810 1
Mn Mn14 1 0.7719 0.6751 0.3954 1
Mn Mn15 1 0.7903 0.3884 0.1817 1
P P16 1 0.2231 0.0834 0.5745 1
P P17 1 0.2358 0.0831 0.0745 1
P P18 1 0.2668 0.5855 0.5764 1
P P19 1 0.2742 0.5804 0.0759 1
P P20 1 0.7211 0.4168 0.9207 1
P P21 1 0.7364 0.4186 0.4253 1
P P22 1 0.7696 0.9139 0.9227 1
P P23 1 0.7719 0.9172 0.4225 1
O O24 1 0.0681 0.8947 0.9404 1
O O25 1 0.0736 0.9264 0.4197 1
O O26 1 0.1178 0.6693 0.4579 1
O O27 1 0.1270 0.4648 0.1504 1
O O28 1 0.1529 0.4587 0.6370 1
O O29 1 0.1539 0.6488 0.9481 1
O O30 1 0.2112 0.6436 0.6547 1
O O31 1 0.2280 0.6594 0.1348 1
O O32 1 0.2747 0.1257 0.1638 1
O O33 1 0.2826 0.1664 0.6232 1
O O34 1 0.3554 0.1327 0.4527 1
O O35 1 0.3594 0.9601 0.6579 1
O O36 1 0.3694 0.9552 0.1313 1
O O37 1 0.3819 0.1691 0.9603 1
O O38 1 0.4279 0.4443 0.8911 1
O O39 1 0.4427 0.4283 0.4448 1
O O40 1 0.5553 0.5912 0.5463 1
O O41 1 0.5666 0.5580 0.0676 1
O O42 1 0.6372 0.8382 0.0445 1
O O43 1 0.6417 0.0390 0.3460 1
O O44 1 0.6604 0.8602 0.5500 1
O O45 1 0.6732 0.8580 0.8456 1
O O46 1 0.6736 0.0428 0.8635 1
O O47 1 0.6791 0.8369 0.3699 1
O O48 1 0.7886 0.3680 0.3413 1
O O49 1 0.7931 0.3604 0.0509 1
O O50 1 0.8243 0.3306 0.8786 1
O O51 1 0.8667 0.5454 0.3675 1
O O52 1 0.8684 0.5382 0.8508 1
O O53 1 0.8770 0.3351 0.5412 1
O O54 1 0.9305 0.0568 0.5699 1
O O55 1 0.9473 0.0707 0.0501 1
F F56 1 0.0026 0.8001 0.2196 1
F F57 1 0.0113 0.7971 0.7281 1
F F58 1 0.0147 0.2186 0.7843 1
F F59 1 0.4751 0.7105 0.2886 1
F F60 1 0.4884 0.2878 0.7248 1
F F61 1 0.4959 0.7134 0.7803 1
F F62 1 0.5060 0.2822 0.2396 1
F F63 1 0.9940 0.2076 0.2864 1
] | 0.93 | 0.03 | 0.3019 | 0.0364 |
MP | MoF6 | data_[Mo4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0776]
_cell_length_b [9.0109]
_cell_length_c [5.2111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoF6]
_chemical_formula_sum '[Mo4 F24]'
_cell_volume [473.2108]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.1339 0.2500 0.0682 1
F F1 8 0.0361 0.1038 0.2379 1
F F2 8 0.2313 0.1031 0.8995 1
F F3 4 0.0109 0.2500 0.8001 1
F F4 4 0.2420 0.7500 0.8349 1
] | 4.169 | 0.0 | 0.6279 | 0.0 |
MP | U(HO2)2 | data_[U2H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [5.4912]
_cell_length_b [5.3181]
_cell_length_c [6.1078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [U(HO2)2]
_chemical_formula_sum '[U2 H4 O8]'
_cell_volume [168.4554]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.0000 0.0000 1
H H1 4 0.4719 0.6928 0.3592 1
O O2 4 0.1447 0.7173 0.3052 1
O O3 4 0.3411 0.1831 0.1269 1
] | 1.892 | 0.123 | 0.443 | 0.1087 |
MP | Li7Mn11(Si3O16)2 | data_[Li7Mn11Si6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2558]
_cell_length_b [8.2627]
_cell_length_c [8.3060]
_cell_angle_alpha [91.3030]
_cell_angle_beta [90.7115]
_cell_angle_gamma [89.9964]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn11(Si3O16)2]
_chemical_formula_sum '[Li7 Mn11 Si6 O32]'
_cell_volume [566.4067]
_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 0.1206 0.8768 0.3678 1
Li Li1 1 0.2441 0.2486 0.2469 1
Li Li2 1 0.3758 0.1299 0.8810 1
Li Li3 1 0.6274 0.6191 0.6221 1
Li Li4 1 0.7488 0.2532 0.7561 1
Li Li5 1 0.7572 0.7435 0.2543 1
Li Li6 1 0.8762 0.3759 0.1252 1
Mn Mn7 1 0.0070 0.0155 0.0119 1
Mn Mn8 1 0.2510 0.7587 0.7439 1
Mn Mn9 1 0.3712 0.3726 0.6197 1
Mn Mn10 1 0.3789 0.8730 0.1258 1
Mn Mn11 1 0.3845 0.6106 0.3651 1
Mn Mn12 1 0.4920 0.0011 0.5032 1
Mn Mn13 1 0.5100 0.4850 0.9974 1
Mn Mn14 1 0.6321 0.8823 0.8866 1
Mn Mn15 1 0.8719 0.8872 0.6249 1
Mn Mn16 1 0.8831 0.6253 0.8764 1
Mn Mn17 1 0.9953 0.5033 0.4838 1
Si Si18 1 0.1130 0.1356 0.6193 1
Si Si19 1 0.1231 0.3752 0.8750 1
Si Si20 1 0.1303 0.6169 0.1181 1
Si Si21 1 0.6212 0.3688 0.3806 1
Si Si22 1 0.6227 0.1212 0.1349 1
Si Si23 1 0.8720 0.1274 0.3820 1
O O24 1 0.0843 0.1442 0.4018 1
O O25 1 0.1057 0.9208 0.6257 1
O O26 1 0.1122 0.1625 0.8455 1
O O27 1 0.1210 0.6050 0.8862 1
O O28 1 0.1272 0.3607 0.6426 1
O O29 1 0.1364 0.3968 0.0850 1
O O30 1 0.1401 0.6135 0.3269 1
O O31 1 0.1481 0.8438 0.1162 1
O O32 1 0.3256 0.1394 0.6197 1
O O33 1 0.3414 0.3738 0.8501 1
O O34 1 0.3489 0.6351 0.1085 1
O O35 1 0.3749 0.5987 0.6143 1
O O36 1 0.3757 0.8460 0.3545 1
O O37 1 0.3982 0.3713 0.3827 1
O O38 1 0.4015 0.8835 0.8926 1
O O39 1 0.4056 0.1023 0.1394 1
O O40 1 0.6000 0.3584 0.5973 1
O O41 1 0.6196 0.3341 0.1586 1
O O42 1 0.6204 0.8966 0.1235 1
O O43 1 0.6224 0.5776 0.3667 1
O O44 1 0.6372 0.1157 0.9232 1
O O45 1 0.6391 0.1369 0.3631 1
O O46 1 0.6412 0.8816 0.6537 1
O O47 1 0.6519 0.6436 0.8798 1
O O48 1 0.8349 0.3425 0.3866 1
O O49 1 0.8481 0.1200 0.1689 1
O O50 1 0.8652 0.9120 0.3989 1
O O51 1 0.8696 0.8678 0.8648 1
O O52 1 0.8815 0.6565 0.6384 1
O O53 1 0.8873 0.1261 0.6102 1
O O54 1 0.9074 0.3987 0.8665 1
O O55 1 0.9182 0.6283 0.1063 1
] | 0.286 | 0.091 | 0.1399 | 0.0864 |
MP | Li5Mn5O12 | data_[Li10Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0197]
_cell_length_b [8.8859]
_cell_length_c [9.4159]
_cell_angle_alpha [84.1640]
_cell_angle_beta [84.9193]
_cell_angle_gamma [86.2182]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn5O12]
_chemical_formula_sum '[Li10 Mn10 O24]'
_cell_volume [415.4803]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2562 0.0804 0.0066 1
Li Li1 1 0.3648 0.8697 0.2555 1
Li Li2 1 0.3809 0.5364 0.2435 1
Li Li3 1 0.4819 0.6836 0.4890 1
Li Li4 1 0.5136 0.3370 0.4906 1
Li Li5 1 0.7340 0.9102 0.0155 1
Li Li6 1 0.7550 0.5690 0.0114 1
Li Li7 1 0.8861 0.0359 0.2546 1
Li Li8 1 0.8978 0.3779 0.2429 1
Li Li9 1 0.9945 0.1736 0.4883 1
Mn Mn10 1 0.0070 0.5087 0.4958 1
Mn Mn11 1 0.1104 0.9604 0.7446 1
Mn Mn12 1 0.1361 0.2895 0.7511 1
Mn Mn13 1 0.2489 0.7372 0.0036 1
Mn Mn14 1 0.3714 0.2129 0.2459 1
Mn Mn15 1 0.5127 0.0027 0.4928 1
Mn Mn16 1 0.6056 0.4608 0.7500 1
Mn Mn17 1 0.6402 0.7916 0.7468 1
Mn Mn18 1 0.7508 0.2451 0.0038 1
Mn Mn19 1 0.8706 0.7122 0.2528 1
O O20 1 0.0555 0.8699 0.1331 1
O O21 1 0.0648 0.5842 0.1218 1
O O22 1 0.0709 0.2142 0.1391 1
O O23 1 0.1610 0.6688 0.3834 1
O O24 1 0.1921 0.3587 0.3781 1
O O25 1 0.2340 0.0429 0.3677 1
O O26 1 0.2716 0.1288 0.6302 1
O O27 1 0.2999 0.4553 0.6329 1
O O28 1 0.3427 0.8391 0.6228 1
O O29 1 0.4017 0.9116 0.8757 1
O O30 1 0.4395 0.2932 0.8579 1
O O31 1 0.4820 0.6226 0.8669 1
O O32 1 0.5715 0.3710 0.1364 1
O O33 1 0.5721 0.0847 0.1149 1
O O34 1 0.5753 0.7262 0.1329 1
O O35 1 0.6640 0.1701 0.3870 1
O O36 1 0.6696 0.8590 0.3733 1
O O37 1 0.7267 0.5375 0.3724 1
O O38 1 0.7678 0.6268 0.6317 1
O O39 1 0.7975 0.9615 0.6370 1
O O40 1 0.8315 0.3406 0.6196 1
O O41 1 0.8965 0.4138 0.8726 1
O O42 1 0.9366 0.7985 0.8596 1
O O43 1 0.9781 0.1198 0.8688 1
] | 0.382 | 0.085 | 0.1712 | 0.082 |
MP | Na5AlP2(O4F)2 | data_[Na15Al3P6O24F6]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5857]
_cell_length_b [10.5857]
_cell_length_c [6.6746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na5AlP2(O4F)2]
_chemical_formula_sum '[Na15 Al3 P6 O24 F6]'
_cell_volume [647.7262]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.1466 0.3157 0.2661 1
Na Na1 3 0.0000 0.5000 0.0000 1
Na Na2 2 0.3333 0.6667 0.5274 1
Na Na3 2 0.3333 0.6667 0.0834 1
Na Na4 1 0.0000 0.0000 0.0000 1
Na Na5 1 0.0000 0.0000 0.5000 1
Al Al6 3 0.0000 0.5000 0.5000 1
P P7 6 0.1844 0.3707 0.7493 1
O O8 6 0.0803 0.6505 0.7001 1
O O9 6 0.0989 0.2021 0.7437 1
O O10 6 0.1266 0.4307 0.5791 1
O O11 6 0.1752 0.4312 0.9549 1
F F12 6 0.1372 0.6155 0.3102 1
] | 4.665 | 0.0 | 0.6558 | 0.0 |
MP | YN | data_[Y4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9191]
_cell_length_b [4.9191]
_cell_length_c [4.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YN]
_chemical_formula_sum '[Y4 N4]'
_cell_volume [119.0301]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
] | 0.151 | 0.0 | 0.0879 | 0.0 |
MP | Nd2InCuS5 | data_[Nd8In4Cu4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5532]
_cell_length_b [3.9023]
_cell_length_c [16.7438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2InCuS5]
_chemical_formula_sum '[Nd8 In4 Cu4 S20]'
_cell_volume [754.8835]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0227 0.7500 0.1800 1
Nd Nd1 4 0.1365 0.2500 0.5944 1
In In2 4 0.1935 0.2500 0.3608 1
Cu Cu3 4 0.0832 0.2500 0.9958 1
S S4 4 0.0148 0.7500 0.6941 1
S S5 4 0.0982 0.7500 0.9214 1
S S6 4 0.1094 0.7500 0.4634 1
S S7 4 0.1819 0.2500 0.1129 1
S S8 4 0.2405 0.2500 0.7699 1
] | 1.031 | 0.006 | 0.3205 | 0.0101 |
MP | SrSe | data_[Sr4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3038]
_cell_length_b [6.3038]
_cell_length_c [6.3038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrSe]
_chemical_formula_sum '[Sr4 Se4]'
_cell_volume [250.5057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
] | 2.231 | 0.0 | 0.4796 | 0.0 |
MP | Ca4Be2Al2Si9O28 | data_[Ca16Be8Al8Si36O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [23.5054]
_cell_length_b [5.0881]
_cell_length_c [19.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca4Be2Al2Si9O28]
_chemical_formula_sum '[Ca16 Be8 Al8 Si36 O112]'
_cell_volume [2355.2757]
_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 16 0.0852 0.2384 0.6515 1
Be Be1 8 0.1265 0.1818 0.2500 1
Al Al2 8 0.0952 0.5000 0.0000 1
Si Si3 16 0.2145 0.1400 0.1430 1
Si Si4 8 0.0000 0.2788 0.1051 1
Si Si5 8 0.1697 0.0000 0.0000 1
Si Si6 4 0.0000 0.2231 0.2500 1
O O7 16 0.0575 0.4027 0.0723 1
O O8 16 0.1310 0.2300 0.5362 1
O O9 16 0.1548 0.0706 0.1805 1
O O10 16 0.2077 0.1321 0.0601 1
O O11 16 0.2343 0.4370 0.1642 1
O O12 8 0.0000 0.0342 0.6149 1
O O13 8 0.0000 0.4258 0.1832 1
O O14 8 0.0590 0.0511 0.2500 1
O O15 8 0.1117 0.4962 0.2500 1
] | 0.599 | 0.039 | 0.2305 | 0.0447 |
MP | LiPrPCO7 | data_[Li2Pr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9425]
_cell_length_b [7.0889]
_cell_length_c [9.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiPrPCO7]
_chemical_formula_sum '[Li2 Pr2 P2 C2 O14]'
_cell_volume [331.3281]
_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 0.2502 0.5547 0.7747 1
Pr Pr1 2 0.2376 0.7226 0.3721 1
P P2 2 0.2724 0.2212 0.3964 1
C C3 2 0.2792 0.7827 0.0597 1
O O4 2 0.0399 0.7958 0.1028 1
O O5 2 0.1055 0.0507 0.3372 1
O O6 2 0.1860 0.4067 0.3225 1
O O7 2 0.2415 0.2368 0.5607 1
O O8 2 0.3130 0.7298 0.9357 1
O O9 2 0.4190 0.6814 0.6116 1
O O10 2 0.4775 0.8196 0.1536 1
] | 0.33 | 0.12 | 0.1547 | 0.1067 |
MP | Li2CuAsCO7 | data_[Li4Cu2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3058]
_cell_length_b [6.3427]
_cell_length_c [8.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2CuAsCO7]
_chemical_formula_sum '[Li4 Cu2 As2 C2 O14]'
_cell_volume [292.0429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2096 0.0098 0.7718 1
Cu Cu1 2 0.2227 0.7500 0.3442 1
As As2 2 0.3015 0.2500 0.4349 1
C C3 2 0.2940 0.7500 0.0500 1
O O4 4 0.1851 0.0454 0.3197 1
O O5 2 0.0925 0.7500 0.1337 1
O O6 2 0.2015 0.2500 0.6151 1
O O7 2 0.2482 0.7500 0.9039 1
O O8 2 0.3661 0.7500 0.5518 1
O O9 2 0.4887 0.2500 0.8779 1
] | 0.068 | 0.044 | 0.0479 | 0.0492 |
MP | RbNO3 | data_[Rb2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.6434]
_cell_length_b [5.8857]
_cell_length_c [4.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [RbNO3]
_chemical_formula_sum '[Rb2 N2 O6]'
_cell_volume [165.9902]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.3997 1
N N1 2 0.0000 0.0000 0.0105 1
O O2 4 0.0000 0.1870 0.8842 1
O O3 2 0.0000 0.0000 0.2654 1
] | 3.117 | 0.018 | 0.5573 | 0.0243 |
MP | Sr3Hf2O7 | data_[Sr6Hf4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1318]
_cell_length_b [4.1318]
_cell_length_c [21.0328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3Hf2O7]
_chemical_formula_sum '[Sr6 Hf4 O14]'
_cell_volume [359.0643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3135 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Hf Hf2 4 0.0000 0.0000 0.0994 1
O O3 8 0.0000 0.5000 0.0977 1
O O4 4 0.0000 0.0000 0.1982 1
O O5 2 0.0000 0.0000 0.0000 1
] | 3.659 | 0.021 | 0.596 | 0.0275 |
MP | MgCN2 | data_[Mg4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.4912]
_cell_length_b [4.4912]
_cell_length_c [6.1778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgCN2]
_chemical_formula_sum '[Mg4 C4 N8]'
_cell_volume [124.6088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
N N2 8 0.1471 0.7500 0.6250 1
] | 3.846 | 0.531 | 0.6081 | 0.3076 |
MP | La3Ti2N3O4 | data_[La6Ti4N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9064]
_cell_length_b [4.0034]
_cell_length_c [20.7575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La3Ti2N3O4]
_chemical_formula_sum '[La6 Ti4 N6 O8]'
_cell_volume [324.6251]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.3180 1
La La1 2 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.0000 0.0000 0.0932 1
N N3 4 0.0000 0.5000 0.1014 1
N N4 2 0.0000 0.0000 0.0000 1
O O5 4 0.0000 0.0000 0.2050 1
O O6 4 0.0000 0.5000 0.3975 1
] | 0.993 | 0.064 | 0.3136 | 0.0659 |
MP | Sr5MnN4 | data_[Sr40Mn8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8912]
_cell_length_b [15.6361]
_cell_length_c [12.8249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr5MnN4]
_chemical_formula_sum '[Sr40 Mn8 N32]'
_cell_volume [1872.5137]
_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
[
Sr Sr0 4 0.0568 0.1326 0.2878 1
Sr Sr1 4 0.1664 0.6289 0.4379 1
Sr Sr2 4 0.1732 0.0011 0.9685 1
Sr Sr3 4 0.2799 0.5148 0.7150 1
Sr Sr4 4 0.3772 0.0967 0.2270 1
Sr Sr5 4 0.4015 0.6445 0.2354 1
Sr Sr6 4 0.4698 0.6132 0.9798 1
Sr Sr7 2 0.0430 0.7500 0.1795 1
Sr Sr8 2 0.1686 0.7500 0.9573 1
Sr Sr9 2 0.2873 0.7500 0.7185 1
Sr Sr10 2 0.3199 0.2500 0.8334 1
Sr Sr11 2 0.4815 0.7500 0.5162 1
Sr Sr12 2 0.5000 0.0000 0.5000 1
Mn Mn13 4 0.1211 0.5436 0.2086 1
Mn Mn14 2 0.1978 0.2500 0.5563 1
Mn Mn15 2 0.2386 0.2500 0.0651 1
N N16 4 0.1159 0.6088 0.1040 1
N N17 4 0.1974 0.6281 0.8248 1
N N18 4 0.2518 0.5091 0.3228 1
N N19 4 0.2657 0.1599 0.0032 1
N N20 4 0.3952 0.6167 0.6040 1
N N21 4 0.4874 0.5156 0.1417 1
N N22 2 0.1871 0.2500 0.1806 1
N N23 2 0.2518 0.7500 0.3517 1
N N24 2 0.3788 0.2500 0.6366 1
N N25 2 0.4239 0.7500 0.0895 1
] | 0.049 | 0.22 | 0.0371 | 0.1673 |
MP | Na2CeO3 | data_[Na48Ce24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3129]
_cell_length_b [10.8498]
_cell_length_c [19.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CeO3]
_chemical_formula_sum '[Na48 Ce24 O72]'
_cell_volume [1872.1720]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0135 0.0867 0.9130 1
Na Na1 8 0.2214 0.0549 0.5094 1
Na Na2 8 0.2418 0.2753 0.3263 1
Na Na3 8 0.2431 0.4031 0.1667 1
Na Na4 8 0.2458 0.0701 0.1623 1
Na Na5 4 0.0000 0.4215 0.2500 1
Na Na6 4 0.2500 0.2500 0.0000 1
Ce Ce7 8 0.0276 0.2429 0.4206 1
Ce Ce8 8 0.0285 0.4134 0.5872 1
Ce Ce9 4 0.0000 0.0819 0.2500 1
Ce Ce10 4 0.0000 0.2557 0.7500 1
O O11 8 0.0934 0.1046 0.0440 1
O O12 8 0.1029 0.2365 0.1983 1
O O13 8 0.1050 0.4280 0.3815 1
O O14 8 0.1059 0.2695 0.8704 1
O O15 8 0.1082 0.4102 0.0345 1
O O16 8 0.1160 0.0857 0.7158 1
O O17 8 0.1235 0.4038 0.7078 1
O O18 8 0.1346 0.0862 0.3670 1
O O19 8 0.1396 0.2616 0.5429 1
] | 1.938 | 0.13 | 0.4482 | 0.1133 |
MP | Li6Cr2O7 | data_[Li24Cr8O28]
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 [C2/c]
_cell_length_a [9.9877]
_cell_length_b [5.7030]
_cell_length_c [9.6347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li6Cr2O7]
_chemical_formula_sum '[Li24 Cr8 O28]'
_cell_volume [539.0393]
_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 0.0667 0.1447 0.1000 1
Li Li1 8 0.0707 0.4008 0.6149 1
Li Li2 8 0.2046 0.1266 0.8844 1
Cr Cr3 8 0.1843 0.3765 0.3693 1
O O4 8 0.1233 0.3872 0.9714 1
O O5 8 0.1367 0.1348 0.5022 1
O O6 8 0.2461 0.1189 0.2509 1
O O7 4 0.0000 0.3481 0.2500 1
] | 0.979 | 0.116 | 0.311 | 0.104 |
MP | Tl2TeI6 | data_[Tl4Te2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0251]
_cell_length_b [8.6181]
_cell_length_c [13.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2TeI6]
_chemical_formula_sum '[Tl4 Te2 I12]'
_cell_volume [794.0591]
_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
[
Tl Tl0 4 0.2814 0.5957 0.2533 1
Te Te1 2 0.0000 0.0000 0.0000 1
I I2 4 0.1602 0.5096 0.7518 1
I I3 4 0.2288 0.2064 0.5405 1
I I4 4 0.3503 0.6892 0.5469 1
] | 1.684 | 0.0 | 0.4179 | 0.0 |
MP | Sr2Y4Fe2Cu2O13 | data_[Sr8Y16Fe8Cu8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.1114]
_cell_length_b [5.4567]
_cell_length_c [10.7994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr2Y4Fe2Cu2O13]
_chemical_formula_sum '[Sr8 Y16 Fe8 Cu8 O52]'
_cell_volume [1210.3365]
_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 0.2499 0.4570 0.3660 1
Y Y1 8 0.0656 0.4598 0.1760 1
Y Y2 8 0.0659 0.0443 0.4541 1
Fe Fe3 8 0.1557 0.0345 0.7897 1
Cu Cu4 8 0.1474 0.4667 0.0140 1
O O5 8 0.0001 0.2498 0.5278 1
O O6 8 0.1045 0.2436 0.8512 1
O O7 8 0.1409 0.2036 0.1396 1
O O8 8 0.1427 0.2917 0.6467 1
O O9 8 0.1444 0.2484 0.3942 1
O O10 8 0.2462 0.0559 0.8871 1
O O11 4 0.0000 0.2499 0.2500 1
] | 0.531 | 0.018 | 0.2133 | 0.0243 |
MP | Na6P4W | data_[Na12P8W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.1709]
_cell_length_b [9.1709]
_cell_length_c [7.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6P4W]
_chemical_formula_sum '[Na12 P8 W2]'
_cell_volume [523.8869]
_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 6 0.0656 0.5328 0.6080 1
Na Na1 6 0.1478 0.2957 0.2852 1
P P2 6 0.1943 0.3886 0.8937 1
P P3 2 0.3333 0.6667 0.3182 1
W W4 2 0.3333 0.6667 0.9958 1
] | 1.263 | 0.0 | 0.359 | 0.0 |
MP | LiBi2(SO4)3 | data_[Li6Bi12S18O72]
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 [R-3c]
_cell_length_a [9.4607]
_cell_length_b [9.4607]
_cell_length_c [21.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiBi2(SO4)3]
_chemical_formula_sum '[Li6 Bi12 S18 O72]'
_cell_volume [1631.8951]
_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
Bi Bi1 12 0.0000 0.0000 0.3333 1
S S2 18 0.0000 0.3343 0.7500 1
O O3 36 0.0061 0.7572 0.3086 1
O O4 36 0.0160 0.8325 0.5789 1
] | 0.577 | 0.115 | 0.2251 | 0.1033 |
MP | CsNbS2O9 | data_[Cs4Nb4S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.6904]
_cell_length_b [5.2620]
_cell_length_c [9.1863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsNbS2O9]
_chemical_formula_sum '[Cs4 Nb4 S8 O36]'
_cell_volume [903.4643]
_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 0.0710 0.2500 0.1681 1
Nb Nb1 4 0.1852 0.7500 0.5670 1
S S2 4 0.0718 0.2500 0.6318 1
S S3 4 0.2046 0.7500 0.9620 1
O O4 8 0.1227 0.0232 0.6543 1
O O5 8 0.2342 0.5198 0.0427 1
O O6 4 0.0210 0.2500 0.7510 1
O O7 4 0.0436 0.2500 0.4858 1
O O8 4 0.1274 0.7500 0.9763 1
O O9 4 0.1515 0.7500 0.3910 1
O O10 4 0.2325 0.7500 0.8127 1
] | 2.758 | 0.0 | 0.5284 | 0.0 |
MP | Tm3SbO7 | data_[Tm12Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.4257]
_cell_length_b [10.4399]
_cell_length_c [7.4237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Tm3SbO7]
_chemical_formula_sum '[Tm12 Sb4 O28]'
_cell_volume [575.5120]
_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
[
Tm Tm0 8 0.2339 0.2344 0.7472 1
Tm Tm1 4 0.0148 0.5000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 8 0.1934 0.1280 0.4659 1
O O4 8 0.2032 0.1242 0.0279 1
O O5 4 0.0000 0.0740 0.7500 1
O O6 4 0.0000 0.3614 0.7500 1
O O7 4 0.0000 0.3699 0.2500 1
] | 3.083 | 0.0 | 0.5547 | 0.0 |
MP | Si2SnO6 | data_[Si8Sn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [9.8323]
_cell_length_b [9.0396]
_cell_length_c [5.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si2SnO6]
_chemical_formula_sum '[Si8 Sn4 O24]'
_cell_volume [453.7935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.1989 0.4172 0.7429 1
Sn Sn1 4 0.0000 0.1106 0.7500 1
O O2 8 0.1194 0.0681 0.1450 1
O O3 8 0.1439 0.4925 0.9671 1
O O4 8 0.1478 0.2469 0.6978 1
] | 3.029 | 0.069 | 0.5505 | 0.0698 |
MP | K3P | data_[K6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7395]
_cell_length_b [5.7395]
_cell_length_c [10.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3P]
_chemical_formula_sum '[K6 P2]'
_cell_volume [289.4890]
_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 0.3333 0.6667 0.5782 1
K K1 2 0.0000 0.0000 0.2500 1
P P2 2 0.3333 0.6667 0.2500 1
] | 0.212 | 0.0 | 0.1129 | 0.0 |
MP | V4O7 | data_[V8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1127]
_cell_length_b [6.1655]
_cell_length_c [6.4415]
_cell_angle_alpha [69.7332]
_cell_angle_beta [87.0572]
_cell_angle_gamma [82.8561]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V4O7]
_chemical_formula_sum '[V8 O14]'
_cell_volume [225.9564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1200 0.6926 0.2734 1
V V1 2 0.1342 0.6990 0.7941 1
V V2 2 0.3579 0.1812 0.5863 1
V V3 2 0.4138 0.2545 0.0146 1
O O4 2 0.0749 0.3473 0.4004 1
O O5 2 0.0800 0.3029 0.9768 1
O O6 2 0.1022 0.0184 0.7400 1
O O7 2 0.3167 0.5795 0.0563 1
O O8 2 0.3281 0.4382 0.6635 1
O O9 2 0.3870 0.9072 0.1857 1
O O10 2 0.4467 0.8278 0.6578 1
] | 0.308 | 0.22 | 0.1474 | 0.1673 |
MP | K4Ni7(AsO4)6 | data_[K8Ni14As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1252]
_cell_length_b [14.7288]
_cell_length_c [6.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K4Ni7(AsO4)6]
_chemical_formula_sum '[K8 Ni14 As12 O48]'
_cell_volume [1088.3873]
_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 0.3860 0.1144 0.4800 1
K K1 2 0.0627 0.0000 0.5199 1
K K2 2 0.1974 0.5000 0.4665 1
Ni Ni3 4 0.0007 0.3760 0.0003 1
Ni Ni4 4 0.1701 0.1938 0.8237 1
Ni Ni5 4 0.3288 0.3096 0.1747 1
Ni Ni6 2 0.0006 0.0000 0.0017 1
As As7 4 0.0901 0.1938 0.2742 1
As As8 4 0.4084 0.3099 0.7277 1
As As9 2 0.1937 0.5000 0.9701 1
As As10 2 0.3051 0.0000 0.0216 1
O O11 4 0.0121 0.2830 0.7766 1
O O12 4 0.0182 0.1045 0.8060 1
O O13 4 0.1633 0.1720 0.5183 1
O O14 4 0.1883 0.4052 0.1198 1
O O15 4 0.2014 0.2052 0.1388 1
O O16 4 0.2994 0.2954 0.8653 1
O O17 4 0.3111 0.0958 0.8757 1
O O18 4 0.3370 0.3267 0.4812 1
O O19 4 0.4826 0.3941 0.1962 1
O O20 4 0.4863 0.2145 0.2255 1
O O21 2 0.0445 0.5000 0.8116 1
O O22 2 0.1920 0.0000 0.1490 1
O O23 2 0.3119 0.5000 0.8555 1
O O24 2 0.4533 0.0000 0.1855 1
] | 2.595 | 0.014 | 0.5142 | 0.0199 |
MP | Li6MnO4 | data_[Li12Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.7037]
_cell_length_b [6.7037]
_cell_length_c [4.7277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6MnO4]
_chemical_formula_sum '[Li12 Mn2 O8]'
_cell_volume [212.4614]
_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 0.2156 0.2156 0.0000 1
Li Li1 4 0.0000 0.5000 0.4629 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2661 0.7227 1
] | 3.041 | 0.006 | 0.5515 | 0.0101 |
MP | Tl2SeO4 | data_[Tl8Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1492]
_cell_length_b [5.9900]
_cell_length_c [11.6818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2SeO4]
_chemical_formula_sum '[Tl8 Se4 O16]'
_cell_volume [570.2288]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0242 0.7500 0.2767 1
Tl Tl1 4 0.1831 0.2500 0.0821 1
Se Se2 4 0.2124 0.2500 0.4291 1
O O3 8 0.1926 0.5174 0.8819 1
O O4 4 0.0178 0.2500 0.3831 1
O O5 4 0.2250 0.2500 0.5735 1
] | 3.231 | 0.002 | 0.5659 | 0.0042 |
MP | Ca2P2H4O9 | data_[Ca4P4H8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7475]
_cell_length_b [7.4071]
_cell_length_c [8.3412]
_cell_angle_alpha [85.1424]
_cell_angle_beta [77.2836]
_cell_angle_gamma [73.0055]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2P2H4O9]
_chemical_formula_sum '[Ca4 P4 H8 O18]'
_cell_volume [388.8099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2572 0.8666 0.2446 1
Ca Ca1 2 0.3105 0.2480 0.4951 1
P P2 2 0.1666 0.7123 0.6440 1
P P3 2 0.2613 0.9903 0.8127 1
H H4 2 0.0984 0.5225 0.2622 1
H H5 2 0.3174 0.4208 0.8664 1
H H6 2 0.3277 0.4625 0.1508 1
H H7 2 0.3422 0.2352 0.9765 1
O O8 2 0.0571 0.1711 0.3718 1
O O9 2 0.0928 0.1355 0.7360 1
O O10 2 0.1786 0.5034 0.6813 1
O O11 2 0.2230 0.7829 0.8055 1
O O12 2 0.2495 0.5077 0.2621 1
O O13 2 0.2538 0.0188 0.9918 1
O O14 2 0.3394 0.7430 0.4993 1
O O15 2 0.4083 0.3391 0.9373 1
O O16 2 0.4801 0.9848 0.7014 1
] | 5.058 | 0.009 | 0.676 | 0.014 |
MP | MgTlPd2 | data_[Mg2Tl2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2116]
_cell_length_b [11.7211]
_cell_length_c [16.5734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgTlPd2]
_chemical_formula_sum '[Mg2 Tl2 Pd4]'
_cell_volume [1983.6816]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2440 0.0000 0.0000 1
] | 0.153 | 1.635 | 0.0888 | 0.5937 |
MP | Y4Mn3NiO12 | data_[Y4Mn3Ni1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3037]
_cell_length_b [5.6945]
_cell_length_c [7.6375]
_cell_angle_alpha [90.0245]
_cell_angle_beta [90.5074]
_cell_angle_gamma [90.7352]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y4Mn3NiO12]
_chemical_formula_sum '[Y4 Mn3 Ni1 O12]'
_cell_volume [230.6396]
_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 2 0.0203 0.9212 0.2456 1
Y Y1 2 0.4817 0.4267 0.2481 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Mn Mn3 1 0.5000 0.0000 0.0000 1
Mn Mn4 1 0.5000 0.0000 0.5000 1
Ni Ni5 1 0.0000 0.5000 0.0000 1
O O6 2 0.1081 0.4649 0.7448 1
O O7 2 0.2010 0.1849 0.0535 1
O O8 2 0.2031 0.1777 0.4409 1
O O9 2 0.3056 0.6855 0.4446 1
O O10 2 0.3204 0.7048 0.0573 1
O O11 2 0.3852 0.9603 0.7587 1
] | 0.522 | 0.016 | 0.2109 | 0.0221 |
MP | Sr4ZrN4 | data_[Sr8Zr2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5035]
_cell_length_b [6.5076]
_cell_length_c [9.8080]
_cell_angle_alpha [80.5140]
_cell_angle_beta [71.1298]
_cell_angle_gamma [67.9812]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr4ZrN4]
_chemical_formula_sum '[Sr8 Zr2 N8]'
_cell_volume [363.6848]
_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 0.0479 0.7616 0.3977 1
Sr Sr1 2 0.2413 0.7526 0.9869 1
Sr Sr2 2 0.3913 0.2582 0.8163 1
Sr Sr3 2 0.4765 0.7343 0.5738 1
Zr Zr4 2 0.1547 0.2823 0.2395 1
N N5 2 0.1509 0.1444 0.0612 1
N N6 2 0.1740 0.5197 0.6271 1
N N7 2 0.3007 0.0247 0.3805 1
N N8 2 0.3644 0.4833 0.1973 1
] | 0.861 | 0.0 | 0.2884 | 0.0 |
MP | Li2Mn3(SiO4)2 | data_[Li6Mn9Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1239]
_cell_length_b [9.0689]
_cell_length_c [13.6454]
_cell_angle_alpha [108.4140]
_cell_angle_beta [100.3692]
_cell_angle_gamma [90.4926]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn3(SiO4)2]
_chemical_formula_sum '[Li6 Mn9 Si6 O24]'
_cell_volume [590.3308]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2568 0.5279 0.4671 1
Li Li1 1 0.3903 0.6278 0.6858 1
Li Li2 1 0.4400 0.3598 0.7670 1
Li Li3 1 0.4856 0.0965 0.8532 1
Li Li4 1 0.6073 0.2241 0.0977 1
Li Li5 1 0.7250 0.3415 0.3601 1
Mn Mn6 1 0.0126 0.0098 0.9991 1
Mn Mn7 1 0.1990 0.4510 0.1868 1
Mn Mn8 1 0.2814 0.2181 0.4987 1
Mn Mn9 1 0.2834 0.8586 0.3422 1
Mn Mn10 1 0.5970 0.5217 0.0305 1
Mn Mn11 1 0.6810 0.9287 0.1900 1
Mn Mn12 1 0.8499 0.7146 0.5356 1
Mn Mn13 1 0.9279 0.1255 0.6893 1
Mn Mn14 1 0.9322 0.6005 0.8380 1
Si Si15 1 0.0304 0.3106 0.9332 1
Si Si16 1 0.1871 0.1566 0.2539 1
Si Si17 1 0.3825 0.9317 0.5983 1
Si Si18 1 0.4915 0.7976 0.9384 1
Si Si19 1 0.7599 0.6341 0.2827 1
Si Si20 1 0.8322 0.4158 0.5968 1
O O21 1 0.0230 0.2723 0.6080 1
O O22 1 0.0459 0.5480 0.5908 1
O O23 1 0.0608 0.2354 0.3594 1
O O24 1 0.0754 0.9188 0.6163 1
O O25 1 0.1804 0.2417 0.8325 1
O O26 1 0.2803 0.3788 0.0353 1
O O27 1 0.3211 0.6523 0.8405 1
O O28 1 0.3661 0.0099 0.2638 1
O O29 1 0.3794 0.9729 0.9612 1
O O30 1 0.3875 0.9947 0.4966 1
O O31 1 0.3914 0.2778 0.2308 1
O O32 1 0.4385 0.6473 0.2797 1
O O33 1 0.4816 0.7522 0.5728 1
O O34 1 0.5281 0.7517 0.0489 1
O O35 1 0.5532 0.0658 0.7037 1
O O36 1 0.5887 0.3696 0.4922 1
O O37 1 0.6793 0.4741 0.6986 1
O O38 1 0.7857 0.8101 0.9076 1
O O39 1 0.8000 0.4947 0.1732 1
O O40 1 0.8305 0.1882 0.9561 1
O O41 1 0.8343 0.4498 0.9171 1
O O42 1 0.8790 0.8040 0.2835 1
O O43 1 0.9092 0.5851 0.3836 1
O O44 1 0.9249 0.0901 0.1540 1
] | 2.267 | 0.052 | 0.4832 | 0.056 |
MP | Na2Mg2(Si2O5)3 | data_[Na16Mg16Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.4095]
_cell_length_b [17.7646]
_cell_length_c [10.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Na2Mg2(Si2O5)3]
_chemical_formula_sum '[Na16 Mg16 Si48 O120]'
_cell_volume [2641.7605]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0915 0.2392 1
Na Na1 8 0.2500 0.2308 0.7500 1
Mg Mg2 8 0.2487 0.0000 0.0000 1
Mg Mg3 8 0.2500 0.0893 0.2500 1
Si Si4 16 0.1105 0.1319 0.5137 1
Si Si5 16 0.1108 0.0747 0.8104 1
Si Si6 16 0.1125 0.1919 0.0403 1
O O7 16 0.1292 0.1112 0.6667 1
O O8 16 0.1367 0.2209 0.4972 1
O O9 16 0.1409 0.1431 0.9095 1
O O10 16 0.1623 0.1676 0.1710 1
O O11 16 0.1709 0.4989 0.3417 1
O O12 16 0.1718 0.0785 0.4227 1
O O13 8 0.0000 0.0525 0.8219 1
O O14 8 0.0000 0.1201 0.4756 1
O O15 8 0.0000 0.1816 0.0600 1
] | 4.703 | 0.0 | 0.6578 | 0.0 |
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