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 | SrHBr | data_[Sr2H2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2259]
_cell_length_b [4.2259]
_cell_length_c [7.5335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrHBr]
_chemical_formula_sum '[Sr2 H2 Br2]'
_cell_volume [134.5341]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.1818 1
H H1 2 0.0000 0.0000 0.0000 1
Br Br2 2 0.0000 0.5000 0.6585 1
] | 3.83 | 0.0 | 0.6071 | 0.0 |
MP | Sr5(AlSb3)2 | data_[Sr20Al8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1953]
_cell_length_b [10.4113]
_cell_length_c [13.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr5(AlSb3)2]
_chemical_formula_sum '[Sr20 Al8 Sb24]'
_cell_volume [1733.7795]
_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 0.0810 0.0257 0.7625 1
Sr Sr1 8 0.1684 0.0200 0.4656 1
Sr Sr2 4 0.1608 0.2500 0.1867 1
Al Al3 4 0.0798 0.7500 0.0658 1
Al Al4 4 0.1895 0.7500 0.2991 1
Sb Sb5 8 0.1731 0.5568 0.1692 1
Sb Sb6 4 0.0013 0.7500 0.4115 1
Sb Sb7 4 0.0460 0.7500 0.6238 1
Sb Sb8 4 0.1435 0.7500 0.8775 1
Sb Sb9 4 0.1496 0.2500 0.9372 1
] | 0.791 | 0.0 | 0.2741 | 0.0 |
MP | Li7Mn7(P4O17)2 | data_[Li14Mn14P16O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1875]
_cell_length_b [20.0428]
_cell_length_c [10.0291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li7Mn7(P4O17)2]
_chemical_formula_sum '[Li14 Mn14 P16 O68]'
_cell_volume [1548.6788]
_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 0.2426 0.6249 0.8916 1
Li Li1 4 0.4569 0.7478 0.1924 1
Li Li2 4 0.4848 0.5687 0.6753 1
Li Li3 2 0.0000 0.0000 0.5000 1
Mn Mn4 4 0.0088 0.6651 0.0744 1
Mn Mn5 4 0.1131 0.5862 0.4003 1
Mn Mn6 4 0.2782 0.1383 0.2773 1
Mn Mn7 2 0.5000 0.0000 0.5000 1
P P8 4 0.0404 0.7329 0.3542 1
P P9 4 0.1680 0.5080 0.6884 1
P P10 4 0.3620 0.1467 0.5724 1
P P11 4 0.3632 0.5794 0.2133 1
O O12 4 0.0327 0.0048 0.8576 1
O O13 4 0.0541 0.1149 0.2883 1
O O14 4 0.0850 0.7372 0.2142 1
O O15 4 0.1084 0.7000 0.9343 1
O O16 4 0.1523 0.2239 0.1655 1
O O17 4 0.1560 0.6781 0.4533 1
O O18 4 0.1861 0.1213 0.5798 1
O O19 4 0.1890 0.5879 0.0881 1
O O20 4 0.2284 0.5616 0.6021 1
O O21 4 0.2348 0.0609 0.1538 1
O O22 4 0.2399 0.5291 0.8449 1
O O23 4 0.3307 0.2012 0.4554 1
O O24 4 0.3418 0.5696 0.3570 1
O O25 4 0.4442 0.0912 0.5026 1
O O26 4 0.4442 0.5137 0.1777 1
O O27 4 0.4769 0.6442 0.2180 1
O O28 4 0.4909 0.1635 0.7190 1
] | 1.026 | 0.08 | 0.3196 | 0.0783 |
MP | K4Na2FeH3F12 | data_[K4Na2Fe1H3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.8818]
_cell_length_b [6.1385]
_cell_length_c [8.5494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [K4Na2FeH3F12]
_chemical_formula_sum '[K4 Na2 Fe1 H3 F12]'
_cell_volume [307.9249]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0481 0.5022 0.7604 1
K K1 2 0.4927 0.9936 0.2631 1
Na Na2 1 0.0000 0.0078 0.0000 1
Na Na3 1 0.5000 0.4916 0.5000 1
Fe Fe4 1 0.0000 0.9971 0.5000 1
H H5 2 0.3708 0.3799 0.1269 1
H H6 1 0.5000 0.7530 0.0000 1
F F7 2 0.0101 0.9930 0.7310 1
F F8 2 0.2343 0.2235 0.5069 1
F F9 2 0.2375 0.7672 0.5061 1
F F10 2 0.2565 0.2855 0.0381 1
F F11 2 0.3041 0.7698 0.9911 1
F F12 2 0.4719 0.4604 0.2335 1
] | 4.079 | 0.028 | 0.6226 | 0.0345 |
MP | La2Nb2N2O5 | data_[La8Nb8N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7119]
_cell_length_b [8.0275]
_cell_length_c [13.7606]
_cell_angle_alpha [98.3811]
_cell_angle_beta [90.0347]
_cell_angle_gamma [90.1235]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Nb2N2O5]
_chemical_formula_sum '[La8 Nb8 N8 O20]'
_cell_volume [624.2150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.2530 0.2807 0.1226 1
La La1 1 0.2625 0.7760 0.0958 1
La La2 1 0.2741 0.6609 0.6085 1
La La3 1 0.3410 0.1353 0.5714 1
La La4 1 0.7477 0.7249 0.8787 1
La La5 1 0.7610 0.2231 0.9079 1
La La6 1 0.7797 0.3518 0.3891 1
La La7 1 0.8379 0.8590 0.4318 1
Nb Nb8 1 0.2426 0.9706 0.8814 1
Nb Nb9 1 0.2587 0.4728 0.8857 1
Nb Nb10 1 0.2792 0.0634 0.3161 1
Nb Nb11 1 0.2908 0.5909 0.3213 1
Nb Nb12 1 0.7508 0.5344 0.1226 1
Nb Nb13 1 0.7519 0.0195 0.1179 1
Nb Nb14 1 0.7833 0.4011 0.6749 1
Nb Nb15 1 0.7878 0.9246 0.6729 1
N N16 1 0.0506 0.9134 0.5868 1
N N17 1 0.1935 0.8263 0.3038 1
N N18 1 0.4453 0.5636 0.1808 1
N N19 1 0.4512 0.0305 0.1841 1
N N20 1 0.5591 0.8714 0.5709 1
N N21 1 0.6892 0.1804 0.6987 1
N N22 1 0.8195 0.7749 0.1041 1
N N23 1 0.9495 0.9765 0.8213 1
O O24 1 0.0432 0.4594 0.0157 1
O O25 1 0.0499 0.0490 0.0194 1
O O26 1 0.0547 0.1354 0.4258 1
O O27 1 0.0741 0.5860 0.4359 1
O O28 1 0.0768 0.3760 0.6126 1
O O29 1 0.1761 0.7268 0.9146 1
O O30 1 0.3244 0.2263 0.8900 1
O O31 1 0.3431 0.3317 0.3059 1
O O32 1 0.4509 0.8753 0.7797 1
O O33 1 0.4524 0.5020 0.7760 1
O O34 1 0.5308 0.5326 0.9779 1
O O35 1 0.5460 0.0870 0.4071 1
O O36 1 0.5490 0.9599 0.9823 1
O O37 1 0.5761 0.6202 0.3897 1
O O38 1 0.5852 0.4101 0.5591 1
O O39 1 0.6776 0.2741 0.0825 1
O O40 1 0.8474 0.6724 0.7018 1
O O41 1 0.9461 0.4359 0.8215 1
O O42 1 0.9558 0.4957 0.2288 1
O O43 1 0.9650 0.1183 0.2247 1
] | 1.556 | 0.05 | 0.4012 | 0.0544 |
MP | SmOF | data_[Sm4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5688]
_cell_length_b [5.5688]
_cell_length_c [5.5688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmOF]
_chemical_formula_sum '[Sm4 O4 F4]'
_cell_volume [172.6981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.7500 1
F F2 4 0.2500 0.2500 0.2500 1
] | 5.509 | 0.055 | 0.6975 | 0.0585 |
MP | Li8ZrO6 | data_[Li24Zr3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5374]
_cell_length_b [5.5374]
_cell_length_c [15.6498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8ZrO6]
_chemical_formula_sum '[Li24 Zr3 O18]'
_cell_volume [415.5724]
_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 18 0.0182 0.3731 0.8785 1
Li Li1 6 0.0000 0.0000 0.3449 1
Zr Zr2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0112 0.3170 0.0814 1
] | 4.798 | 0.001 | 0.6628 | 0.0024 |
MP | Ba2CuF6 | data_[Ba8Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.0198]
_cell_length_b [5.9363]
_cell_length_c [6.0687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2CuF6]
_chemical_formula_sum '[Ba8 Cu4 F24]'
_cell_volume [577.1195]
_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 0.1511 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.0000 0.5000 1
F F2 8 0.0000 0.2111 0.8428 1
F F3 8 0.1186 0.0000 0.5000 1
F F4 8 0.2500 0.2478 0.2500 1
] | 0.85 | 0.0 | 0.2862 | 0.0 |
MP | BaLa2Sc2O7 | data_[Ba4La8Sc8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.8931]
_cell_length_b [5.8931]
_cell_length_c [20.8011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [BaLa2Sc2O7]
_chemical_formula_sum '[Ba4 La8 Sc8 O28]'
_cell_volume [722.3815]
_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 0.2408 0.7592 0.5000 1
La La1 8 0.2268 0.7732 0.3162 1
Sc Sc2 8 0.2428 0.7572 0.0995 1
O O3 8 0.0000 0.5000 0.1103 1
O O4 8 0.1926 0.1926 0.2915 1
O O5 4 0.0000 0.0000 0.1259 1
O O6 4 0.0000 0.0000 0.4054 1
O O7 4 0.2167 0.7833 0.0000 1
] | 3.646 | 0.0 | 0.5951 | 0.0 |
MP | Bi2O3 | data_[Bi2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7414]
_cell_length_b [3.9883]
_cell_length_c [7.2868]
_cell_angle_alpha [105.8573]
_cell_angle_beta [90.2001]
_cell_angle_gamma [116.3677]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi2 O3]'
_cell_volume [92.7243]
_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
[
Bi Bi0 1 0.5657 0.0790 0.5076 1
Bi Bi1 1 0.9876 0.9460 0.9867 1
O O2 1 0.4674 0.8768 0.1606 1
O O3 1 0.6847 0.3058 0.8427 1
O O4 1 0.9006 0.7404 0.5284 1
] | 1.305 | 0.107 | 0.3655 | 0.0978 |
MP | NaIn(MoSe)6 | data_[Na1In1Mo6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.6175]
_cell_length_b [9.6175]
_cell_length_c [4.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [NaIn(MoSe)6]
_chemical_formula_sum '[Na1 In1 Mo6 Se6]'
_cell_volume [362.1965]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
In In1 1 0.6667 0.3333 0.5000 1
Mo Mo2 3 0.1627 0.5196 0.0000 1
Mo Mo3 3 0.1852 0.6888 0.5000 1
Se Se4 3 0.0432 0.7157 0.0000 1
Se Se5 3 0.3757 0.0018 0.5000 1
] | 0.382 | 0.043 | 0.1712 | 0.0483 |
MP | Li3Nd3(WO6)2 | data_[Li24Nd24W16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6390]
_cell_length_b [12.6390]
_cell_length_c [12.6390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Nd3(WO6)2]
_chemical_formula_sum '[Li24 Nd24 W16 O96]'
_cell_volume [2019.0190]
_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 24 0.0000 0.2500 0.3750 1
Nd Nd1 24 0.0000 0.2500 0.1250 1
W W2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0281 0.9481 0.8564 1
] | 3.708 | 0.0 | 0.5992 | 0.0 |
MP | K2MoSe2O11 | data_[K8Mo4Se8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8171]
_cell_length_b [12.3413]
_cell_length_c [9.4249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MoSe2O11]
_chemical_formula_sum '[K8 Mo4 Se8 O44]'
_cell_volume [1162.4819]
_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 0.2540 0.6417 0.4579 1
K K1 4 0.3253 0.1475 0.6247 1
Mo Mo2 4 0.0648 0.1518 0.8579 1
Se Se3 4 0.0930 0.6288 0.0225 1
Se Se4 4 0.1659 0.1157 0.2337 1
O O5 4 0.0320 0.1805 0.4242 1
O O6 4 0.0584 0.6023 0.5820 1
O O7 4 0.0639 0.7068 0.8516 1
O O8 4 0.1148 0.0399 0.7760 1
O O9 4 0.2103 0.1430 0.0678 1
O O10 4 0.2130 0.2445 0.3181 1
O O11 4 0.2391 0.6802 0.1455 1
O O12 4 0.2946 0.0418 0.3490 1
O O13 4 0.3640 0.6641 0.7916 1
O O14 4 0.4822 0.0937 0.0741 1
O O15 4 0.4955 0.5673 0.2915 1
] | 0.656 | 0.538 | 0.2442 | 0.3103 |
MP | RbAuBr4 | data_[Rb2Au2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6834]
_cell_length_b [6.3748]
_cell_length_c [10.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbAuBr4]
_chemical_formula_sum '[Rb2 Au2 Br8]'
_cell_volume [450.7816]
_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 0.5000 0.0000 0.5000 1
Au Au1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.0386 0.2186 0.6701 1
Br Br3 4 0.3803 0.5150 0.6215 1
] | 1.477 | 0.0 | 0.3905 | 0.0 |
MP | LiTiMnO4 | data_[Li4Ti4Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.3065]
_cell_length_b [6.3065]
_cell_length_c [7.2332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiTiMnO4]
_chemical_formula_sum '[Li4 Ti4 Mn4 O16]'
_cell_volume [287.6761]
_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 0.2205 0.0000 1
Ti Ti1 4 0.2164 0.5000 0.2500 1
Mn Mn2 4 0.2583 0.2583 0.6250 1
O O3 8 0.0334 0.2699 0.2879 1
O O4 8 0.2656 0.4588 0.9839 1
] | 0.559 | 0.093 | 0.2205 | 0.0879 |
MP | V2O3F | data_[V8O12F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5710]
_cell_length_b [5.5927]
_cell_length_c [9.8003]
_cell_angle_alpha [101.5482]
_cell_angle_beta [97.2594]
_cell_angle_gamma [114.4516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2O3F]
_chemical_formula_sum '[V8 O12 F4]'
_cell_volume [264.7329]
_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
[
V V0 2 0.1278 0.1431 0.7501 1
V V1 2 0.2155 0.7630 0.9764 1
V V2 2 0.3868 0.3766 0.2522 1
V V3 1 0.0000 0.5000 0.5000 1
V V4 1 0.5000 0.0000 0.5000 1
O O5 2 0.0173 0.8326 0.8445 1
O O6 2 0.0465 0.3594 0.9034 1
O O7 2 0.2163 0.9093 0.5959 1
O O8 2 0.2212 0.4278 0.6471 1
O O9 2 0.3005 0.6022 0.4032 1
O O10 2 0.4527 0.1414 0.0961 1
F F11 2 0.2778 0.0703 0.3524 1
F F12 2 0.4727 0.6717 0.1468 1
] | 0.632 | 0.056 | 0.2385 | 0.0594 |
MP | CeH(SeO3)2 | data_[Ce8H8Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.4831]
_cell_length_b [7.1536]
_cell_length_c [19.6003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CeH(SeO3)2]
_chemical_formula_sum '[Ce8 H8 Se16 O48]'
_cell_volume [1189.4310]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0547 0.0876 0.6524 1
Ce Ce1 4 0.1541 0.5855 0.5647 1
H H2 4 0.0801 0.2805 0.8554 1
H H3 4 0.1797 0.2135 0.3578 1
Se Se4 4 0.0938 0.4285 0.2033 1
Se Se5 4 0.1250 0.5624 0.9178 1
Se Se6 4 0.1728 0.9243 0.3021 1
Se Se7 4 0.1934 0.0679 0.0146 1
O O8 4 0.0027 0.1828 0.7890 1
O O9 4 0.0056 0.1356 0.0339 1
O O10 4 0.0303 0.7382 0.6684 1
O O11 4 0.0764 0.5949 0.1377 1
O O12 4 0.0823 0.5291 0.0021 1
O O13 4 0.0912 0.1376 0.3372 1
O O14 4 0.1633 0.3225 0.8897 1
O O15 4 0.1825 0.2360 0.5485 1
O O16 4 0.1876 0.6351 0.4278 1
O O17 4 0.2086 0.9830 0.2191 1
O O18 4 0.2113 0.9045 0.0815 1
O O19 4 0.2178 0.3637 0.6837 1
] | 0.251 | 0.083 | 0.1275 | 0.0805 |
MP | AcScO3 | data_[Ac1Sc1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1250]
_cell_length_b [4.1250]
_cell_length_c [4.1250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AcScO3]
_chemical_formula_sum '[Ac1 Sc1 O3]'
_cell_volume [70.1918]
_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
[
Ac Ac0 1 0.0000 0.0000 0.0000 1
Sc Sc1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 3.385 | 0.024 | 0.5771 | 0.0305 |
MP | Gd4Mo4O11 | data_[Gd16Mo16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.9264]
_cell_length_b [16.1814]
_cell_length_c [5.7644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Gd4Mo4O11]
_chemical_formula_sum '[Gd16 Mo16 O44]'
_cell_volume [1019.1721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0802 0.0986 0.5000 1
Gd Gd1 4 0.0982 0.2379 0.0000 1
Gd Gd2 4 0.1189 0.9230 0.0000 1
Gd Gd3 4 0.1853 0.7767 0.5000 1
Mo Mo4 8 0.1322 0.5844 0.2749 1
Mo Mo5 4 0.0820 0.4411 0.0000 1
Mo Mo6 4 0.0911 0.4323 0.5000 1
O O7 8 0.0397 0.8265 0.2467 1
O O8 8 0.1846 0.3647 0.2410 1
O O9 8 0.2280 0.1735 0.2624 1
O O10 4 0.0000 0.0000 0.2453 1
O O11 4 0.0393 0.6646 0.5000 1
O O12 4 0.0487 0.6519 0.0000 1
O O13 4 0.2278 0.5248 0.0000 1
O O14 4 0.2428 0.5136 0.5000 1
] | 0.443 | 0.187 | 0.1892 | 0.1485 |
MP | Sb2O3 | data_[Sb4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.3543]
_cell_length_b [13.2730]
_cell_length_c [4.0292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sb2O3]
_chemical_formula_sum '[Sb4 O6]'
_cell_volume [179.3864]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.1338 0.3534 1
O O1 4 0.0000 0.3222 0.3789 1
O O2 2 0.0000 0.0000 0.5904 1
] | 1.479 | 0.17 | 0.3907 | 0.1384 |
MP | RbH4CN3 | data_[Rb4H16C4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0549]
_cell_length_b [7.1617]
_cell_length_c [7.5951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbH4CN3]
_chemical_formula_sum '[Rb4 H16 C4 N12]'
_cell_volume [383.7443]
_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 0.0265 0.2500 0.5771 1
H H1 8 0.0465 0.6282 0.0554 1
H H2 8 0.2044 0.5983 0.7809 1
C C3 4 0.1426 0.2500 0.1254 1
N N4 8 0.1975 0.0800 0.1826 1
N N5 4 0.0187 0.2500 0.9836 1
] | 3.713 | 0.013 | 0.5995 | 0.0188 |
MP | CeSe2 | data_[Ce32Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [32.4886]
_cell_length_b [31.6149]
_cell_length_c [8.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce32 Se64]'
_cell_volume [9055.6824]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1753 0.0747 0.7898 1
Ce Ce1 8 0.1793 0.4245 0.1358 1
Ce Ce2 8 0.2483 0.1903 0.5849 1
Ce Ce3 4 0.0603 0.0000 0.9590 1
Ce Ce4 4 0.0607 0.5000 0.9624 1
Se Se5 8 0.1064 0.0716 0.9324 1
Se Se6 8 0.1074 0.4286 0.9368 1
Se Se7 8 0.1782 0.1443 0.6098 1
Se Se8 8 0.1816 0.3564 0.3228 1
Se Se9 8 0.2483 0.0785 0.9848 1
Se Se10 8 0.2499 0.2285 0.3112 1
Se Se11 4 0.0177 0.0000 0.2014 1
Se Se12 4 0.0180 0.5000 0.2014 1
Se Se13 4 0.1738 0.0000 0.6347 1
Se Se14 4 0.1758 0.5000 0.2859 1
] | 0.927 | 0.526 | 0.3013 | 0.3057 |
MP | Pr6Ge3S14 | data_[Pr6Ge3S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.3521]
_cell_length_b [10.3521]
_cell_length_c [5.8234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Pr6Ge3S14]
_chemical_formula_sum '[Pr6 Ge3 S14]'
_cell_volume [540.4675]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 3 0.0250 0.5647 0.2493 1
Pr Pr1 3 0.3087 0.1020 0.7545 1
Ge Ge2 1 0.0000 0.0000 0.1715 1
Ge Ge3 1 0.3333 0.6667 0.6681 1
Ge Ge4 1 0.6667 0.3333 0.5143 1
S S5 3 0.0792 0.8528 0.0164 1
S S6 3 0.1864 0.4403 0.5140 1
S S7 3 0.4124 0.1703 0.2732 1
S S8 3 0.5012 0.4225 0.7622 1
S S9 1 0.0000 0.0000 0.5487 1
S S10 1 0.3333 0.6667 0.0459 1
] | 1.332 | 0.0 | 0.3695 | 0.0 |
MP | CIN | data_[C3I3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4074]
_cell_length_b [7.4074]
_cell_length_c [5.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CIN]
_chemical_formula_sum '[C3 I3 N3]'
_cell_volume [279.0287]
_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
[
C C0 3 0.0000 0.0000 0.6583 1
I I1 3 0.0000 0.0000 0.0027 1
N N2 3 0.0000 0.0000 0.4590 1
] | 4.399 | 0.41 | 0.6412 | 0.2591 |
MP | BaNd2PdO5 | data_[Ba2Nd4Pd2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.8125]
_cell_length_b [6.8125]
_cell_length_c [5.9830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [BaNd2PdO5]
_chemical_formula_sum '[Ba2 Nd4 Pd2 O10]'
_cell_volume [277.6698]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.1737 0.3263 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1405 0.6405 0.2519 1
O O4 2 0.0000 0.0000 0.5000 1
] | 2.219 | 0.0 | 0.4784 | 0.0 |
MP | Ca2ScTaO6 | data_[Ca4Sc2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5334]
_cell_length_b [5.7129]
_cell_length_c [9.6751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2ScTaO6]
_chemical_formula_sum '[Ca4 Sc2 Ta2 O12]'
_cell_volume [250.7672]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2363 0.0517 0.7496 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1582 0.1968 0.4497 1
O O4 4 0.2528 0.7104 0.4465 1
O O5 4 0.3552 0.0329 0.2572 1
] | 3.734 | 0.0 | 0.6009 | 0.0 |
MP | MoO4 | data_[Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7737]
_cell_length_b [6.6902]
_cell_length_c [7.7296]
_cell_angle_alpha [65.0195]
_cell_angle_beta [88.3040]
_cell_angle_gamma [74.7432]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoO4]
_chemical_formula_sum '[Mo2 O8]'
_cell_volume [169.9138]
_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
[
Mo Mo0 2 0.2548 0.9626 0.2038 1
O O1 2 0.1247 0.2395 0.1800 1
O O2 2 0.2295 0.0621 0.8714 1
O O3 2 0.3201 0.7938 0.4484 1
O O4 2 0.4124 0.6160 0.1856 1
] | 0.498 | 0.469 | 0.2045 | 0.2835 |
MP | VInO4 | data_[V4In4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.8472]
_cell_length_b [8.6474]
_cell_length_c [6.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VInO4]
_chemical_formula_sum '[V4 In4 O16]'
_cell_volume [342.0704]
_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
[
V V0 4 0.0000 0.3607 0.7500 1
In In1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.2474 0.5456 1
O O3 8 0.2415 0.0245 0.2500 1
] | 2.968 | 0.0 | 0.5457 | 0.0 |
MP | Li2Cr2CoO6 | data_[Li2Cr2Co1O6]
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 [P-1]
_cell_length_a [2.9388]
_cell_length_b [5.8942]
_cell_length_c [6.8077]
_cell_angle_alpha [103.5874]
_cell_angle_beta [102.0985]
_cell_angle_gamma [91.9801]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr2CoO6]
_chemical_formula_sum '[Li2 Cr2 Co1 O6]'
_cell_volume [111.6403]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1653 0.8055 0.3010 1
Cr Cr1 2 0.1548 0.3359 0.3289 1
Co Co2 1 0.5000 0.0000 0.0000 1
O O3 2 0.0494 0.7763 0.9877 1
O O4 2 0.3126 0.4228 0.6396 1
O O5 2 0.3764 0.9059 0.6949 1
] | 0.293 | 0.079 | 0.1424 | 0.0775 |
MP | SrYAl3O7 | data_[Sr4Y4Al12O28]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [10.9894]
_cell_length_b [11.2308]
_cell_length_c [5.1778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrYAl3O7]
_chemical_formula_sum '[Sr4 Y4 Al12 O28]'
_cell_volume [639.0358]
_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 0.1623 0.5094 1
Y Y1 4 0.1601 0.5000 0.4809 1
Al Al2 4 0.0000 0.3614 0.9578 1
Al Al3 4 0.1492 0.0000 0.0393 1
Al Al4 4 0.2500 0.2500 0.0075 1
O O5 8 0.1261 0.2915 0.8118 1
O O6 8 0.2202 0.1223 0.2042 1
O O7 4 0.0000 0.3754 0.2961 1
O O8 4 0.1614 0.0000 0.7034 1
O O9 2 0.0000 0.0000 0.1559 1
O O10 2 0.0000 0.5000 0.7910 1
] | 4.199 | 0.015 | 0.6297 | 0.021 |
MP | RbAl3(P3O10)2 | data_[Rb4Al12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [C222_1]
_cell_length_a [10.0273]
_cell_length_b [13.0932]
_cell_length_c [12.0894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [RbAl3(P3O10)2]
_chemical_formula_sum '[Rb4 Al12 P24 O80]'
_cell_volume [1587.2127]
_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 0.0220 0.5000 0.5000 1
Al Al1 4 0.0000 0.2464 0.7500 1
Al Al2 4 0.0000 0.2922 0.2500 1
Al Al3 4 0.1320 0.0000 0.5000 1
P P4 8 0.0522 0.2052 0.0115 1
P P5 8 0.2301 0.1362 0.1825 1
P P6 8 0.2366 0.0682 0.7229 1
O O7 8 0.0102 0.2879 0.0925 1
O O8 8 0.0350 0.1091 0.4835 1
O O9 8 0.0724 0.2466 0.8967 1
O O10 8 0.1220 0.3527 0.7023 1
O O11 8 0.1268 0.1458 0.7158 1
O O12 8 0.1279 0.3964 0.2602 1
O O13 8 0.1359 0.1915 0.2577 1
O O14 8 0.1931 0.0164 0.1842 1
O O15 8 0.1996 0.1641 0.0550 1
O O16 8 0.2454 0.0093 0.6117 1
] | 5.439 | 0.0 | 0.6943 | 0.0 |
MP | CrH18C5(NO)4 | data_[Cr4H72C20N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.9089]
_cell_length_b [10.9089]
_cell_length_c [10.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CrH18C5(NO)4]
_chemical_formula_sum '[Cr4 H72 C20 N16 O16]'
_cell_volume [1298.1974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0028 0.9972 0.4972 1
H H1 12 0.0004 0.2703 0.1437 1
H H2 12 0.0010 0.1622 0.2646 1
H H3 12 0.0510 0.7785 0.9185 1
H H4 12 0.0558 0.5959 0.5648 1
H H5 12 0.0603 0.8870 0.7911 1
H H6 12 0.1459 0.3448 0.7677 1
C C7 12 0.0392 0.8737 0.8884 1
C C8 4 0.1370 0.1370 0.1370 1
C C9 4 0.1719 0.3281 0.6719 1
N N10 12 0.0358 0.1910 0.1812 1
N N11 4 0.0924 0.4076 0.5924 1
O O12 12 0.0389 0.6211 0.0816 1
O O13 4 0.0919 0.9081 0.4081 1
] | 3.194 | 0.174 | 0.5632 | 0.1408 |
MP | LiMgIn(MoO4)3 | data_[Li2Mg2In2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1005]
_cell_length_b [8.6171]
_cell_length_c [9.9313]
_cell_angle_alpha [96.5120]
_cell_angle_beta [106.4701]
_cell_angle_gamma [101.7533]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMgIn(MoO4)3]
_chemical_formula_sum '[Li2 Mg2 In2 Mo6 O24]'
_cell_volume [560.9386]
_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 0.4622 0.8947 0.2027 1
Mg Mg1 2 0.0408 0.6969 0.9923 1
In In2 2 0.2532 0.3019 0.5953 1
Mo Mo3 2 0.0054 0.9929 0.2514 1
Mo Mo4 2 0.1985 0.6023 0.3345 1
Mo Mo5 2 0.4826 0.7016 0.8802 1
O O6 2 0.0474 0.8651 0.8591 1
O O7 2 0.0578 0.5246 0.1483 1
O O8 2 0.0603 0.7045 0.4253 1
O O9 2 0.1391 0.8622 0.1817 1
O O10 2 0.1626 0.0966 0.4257 1
O O11 2 0.2324 0.1255 0.7371 1
O O12 2 0.2473 0.4378 0.4200 1
O O13 2 0.2616 0.3042 0.0346 1
O O14 2 0.3503 0.5203 0.7452 1
O O15 2 0.3522 0.7240 0.0121 1
O O16 2 0.4432 0.7331 0.3548 1
O O17 2 0.4892 0.8714 0.7965 1
] | 3.215 | 0.0 | 0.5647 | 0.0 |
MP | GdTlS2 | data_[Gd3Tl3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0999]
_cell_length_b [4.0999]
_cell_length_c [22.5300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GdTlS2]
_chemical_formula_sum '[Gd3 Tl3 S6]'
_cell_volume [327.9712]
_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
[
Gd Gd0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2670 1
] | 0.849 | 0.033 | 0.286 | 0.0392 |
MP | VOF2 | data_[V4O4F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.4074]
_cell_length_b [5.2127]
_cell_length_c [7.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [VOF2]
_chemical_formula_sum '[V4 O4 F8]'
_cell_volume [212.8140]
_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
[
V V0 2 0.0294 0.4711 0.7444 1
V V1 2 0.4621 0.9784 0.2443 1
O O2 2 0.2146 0.7938 0.2103 1
O O3 2 0.2197 0.2277 0.7078 1
F F4 2 0.2826 0.7271 0.8058 1
F F5 2 0.2917 0.2993 0.3023 1
F F6 1 0.0000 0.4085 0.0000 1
F F7 1 0.0000 0.6043 0.5000 1
F F8 1 0.5000 0.1053 0.0000 1
F F9 1 0.5000 0.9066 0.5000 1
] | 2.045 | 0.017 | 0.4601 | 0.0232 |
MP | NaCu2H3(SO5)2 | data_[Na2Cu4H6S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9044]
_cell_length_b [6.2955]
_cell_length_c [7.6683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCu2H3(SO5)2]
_chemical_formula_sum '[Na2 Cu4 H6 S4 O20]'
_cell_volume [372.8679]
_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
Cu Cu1 4 0.2500 0.2500 0.5000 1
H H2 4 0.2077 0.0000 0.7216 1
H H3 2 0.0000 0.0000 0.5000 1
S S4 4 0.0908 0.5000 0.8006 1
O O5 8 0.0218 0.3034 0.2561 1
O O6 4 0.1555 0.0000 0.5729 1
O O7 4 0.1924 0.5000 0.6941 1
O O8 4 0.2093 0.5000 0.0177 1
] | 0.551 | 0.0 | 0.2185 | 0.0 |
MP | ReOF4 | data_[Re16O16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.2484]
_cell_length_b [5.6668]
_cell_length_c [14.8998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ReOF4]
_chemical_formula_sum '[Re16 O16 F64]'
_cell_volume [1488.1619]
_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
[
Re Re0 8 0.1108 0.4163 0.6810 1
Re Re1 8 0.1339 0.0887 0.3887 1
O O2 8 0.1318 0.3741 0.1166 1
O O3 8 0.1738 0.1098 0.9784 1
F F4 8 0.0059 0.3621 0.6115 1
F F5 8 0.0376 0.1436 0.3892 1
F F6 8 0.0814 0.3820 0.2677 1
F F7 8 0.0831 0.1276 0.7778 1
F F8 8 0.1277 0.8591 0.1220 1
F F9 8 0.1678 0.3713 0.4600 1
F F10 8 0.2049 0.3692 0.7881 1
F F11 8 0.2059 0.1346 0.3340 1
] | 0.907 | 0.0 | 0.2974 | 0.0 |
MP | Rb2NaSbF6 | data_[Rb8Na4Sb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0636]
_cell_length_b [9.0636]
_cell_length_c [9.0636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaSbF6]
_chemical_formula_sum '[Rb8 Na4 Sb4 F24]'
_cell_volume [744.5727]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2437 1
] | 4.125 | 0.0 | 0.6253 | 0.0 |
MP | Na4FeO5 | data_[Na8Fe2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7221]
_cell_length_b [5.7506]
_cell_length_c [8.7142]
_cell_angle_alpha [108.1081]
_cell_angle_beta [102.9286]
_cell_angle_gamma [100.4718]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4FeO5]
_chemical_formula_sum '[Na8 Fe2 O10]'
_cell_volume [255.6750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0890 0.1770 0.6946 1
Na Na1 1 0.1972 0.3951 0.3997 1
Na Na2 1 0.2954 0.6001 0.1051 1
Na Na3 1 0.4094 0.8203 0.8025 1
Na Na4 1 0.6016 0.1803 0.1961 1
Na Na5 1 0.7113 0.3951 0.9003 1
Na Na6 1 0.7931 0.6051 0.6074 1
Na Na7 1 0.9044 0.8112 0.3045 1
Fe Fe8 1 0.0319 0.0020 0.0287 1
Fe Fe9 1 0.4908 0.0042 0.4908 1
O O10 1 0.0573 0.6994 0.8876 1
O O11 1 0.2127 0.8203 0.5276 1
O O12 1 0.2769 0.0029 0.2774 1
O O13 1 0.2823 0.1725 0.9691 1
O O14 1 0.4476 0.3056 0.6178 1
O O15 1 0.5458 0.6996 0.3839 1
O O16 1 0.6893 0.0073 0.6926 1
O O17 1 0.7327 0.8247 0.0354 1
O O18 1 0.7751 0.1753 0.4582 1
O O19 1 0.9563 0.3021 0.1208 1
] | 0.013 | 0.059 | 0.013 | 0.0618 |
MP | BaSnHgS4 | data_[Ba4Sn4Hg4S16]
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
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [11.0290]
_cell_length_b [11.1352]
_cell_length_c [6.7353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [BaSnHgS4]
_chemical_formula_sum '[Ba4 Sn4 Hg4 S16]'
_cell_volume [827.1614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0550 1
Ba Ba1 2 0.0000 0.5000 0.0481 1
Sn Sn2 4 0.2110 0.7482 0.5353 1
Hg Hg3 4 0.1751 0.2561 0.5000 1
S S4 4 0.0519 0.7483 0.2980 1
S S5 4 0.0989 0.2482 0.8444 1
S S6 4 0.2326 0.9175 0.7636 1
S S7 4 0.2342 0.5818 0.7667 1
] | 1.856 | 0.0 | 0.4388 | 0.0 |
MP | Tl5Se2Cl | data_[Tl20Se8Cl4]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [8.7710]
_cell_length_b [8.7710]
_cell_length_c [13.3301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Tl5Se2Cl]
_chemical_formula_sum '[Tl20 Se8 Cl4]'
_cell_volume [1025.5041]
_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 16 0.1269 0.1656 0.8928 1
Tl Tl1 4 0.0000 0.5000 0.2079 1
Se Se2 8 0.1607 0.1607 0.2500 1
Cl Cl3 4 0.0000 0.5000 0.4578 1
] | 0.783 | 0.0 | 0.2724 | 0.0 |
MP | BaMg30CdO32 | data_[Ba1Mg30Cd1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
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 [8.6867]
_cell_length_b [8.6867]
_cell_length_c [8.6836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30CdO32]
_chemical_formula_sum '[Ba1 Mg30 Cd1 O32]'
_cell_volume [655.2493]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2574 0.2574 1
Mg Mg2 8 0.2482 0.5000 0.2529 1
Mg Mg3 4 0.2505 0.2505 0.5000 1
Mg Mg4 4 0.2551 0.2551 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cd Cd9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2498 0.2498 0.2492 1
O O11 4 0.0000 0.2552 0.5000 1
O O12 4 0.0000 0.2778 0.0000 1
O O13 4 0.0000 0.5000 0.2573 1
O O14 4 0.2407 0.5000 0.0000 1
O O15 4 0.2494 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2789 1
O O17 2 0.5000 0.5000 0.2648 1
] | 3.432 | 0.093 | 0.5804 | 0.0879 |
MP | ScOF | data_[Sc4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2316]
_cell_length_b [5.1902]
_cell_length_c [5.2881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScOF]
_chemical_formula_sum '[Sc4 O4 F4]'
_cell_volume [141.4758]
_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
[
Sc Sc0 4 0.3085 0.5263 0.7123 1
O O1 4 0.4580 0.2463 0.4877 1
F F2 4 0.0560 0.6748 0.3421 1
] | 4.48 | 0.0 | 0.6457 | 0.0 |
MP | CeBO3 | data_[Ce2B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1363]
_cell_length_b [5.1131]
_cell_length_c [6.3445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeBO3]
_chemical_formula_sum '[Ce2 B2 O6]'
_cell_volume [127.3478]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.3851 0.2500 0.2225 1
B B1 2 0.0015 0.7500 0.2556 1
O O2 4 0.1570 0.0164 0.8272 1
O O3 2 0.3358 0.7500 0.3908 1
] | 0.029 | 0.006 | 0.0246 | 0.0101 |
MP | Sr3MgTa2O9 | data_[Sr3Mg1Ta2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7203]
_cell_length_b [5.7203]
_cell_length_c [7.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3MgTa2O9]
_chemical_formula_sum '[Sr3 Mg1 Ta2 O9]'
_cell_volume [199.2882]
_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 2 0.3333 0.6667 0.6737 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
Ta Ta3 2 0.3333 0.6667 0.1811 1
O O4 6 0.1685 0.8315 0.3271 1
O O5 3 0.0000 0.5000 0.0000 1
] | 3.262 | 0.0 | 0.5682 | 0.0 |
MP | Li4V3(FeO6)2 | data_[Li16V12Fe8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9308]
_cell_length_b [9.2310]
_cell_length_c [15.3064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4V3(FeO6)2]
_chemical_formula_sum '[Li16 V12 Fe8 O48]'
_cell_volume [1042.3222]
_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 0.1308 0.5835 0.6973 1
Li Li1 4 0.2221 0.5124 0.1526 1
Li Li2 4 0.3822 0.1596 0.9813 1
Li Li3 4 0.4992 0.7290 0.8072 1
V V4 4 0.0529 0.2500 0.5109 1
V V5 4 0.2267 0.6237 0.3433 1
V V6 4 0.4694 0.1123 0.3613 1
Fe Fe7 4 0.1406 0.5216 0.8918 1
Fe Fe8 4 0.3693 0.5359 0.6178 1
O O9 4 0.0031 0.1309 0.4082 1
O O10 4 0.0221 0.5279 0.2705 1
O O11 4 0.0499 0.1571 0.6096 1
O O12 4 0.1109 0.6204 0.5560 1
O O13 4 0.2110 0.6866 0.8382 1
O O14 4 0.2732 0.1798 0.0654 1
O O15 4 0.3046 0.5573 0.0479 1
O O16 4 0.3382 0.1282 0.4131 1
O O17 4 0.3495 0.5704 0.4743 1
O O18 4 0.3676 0.5847 0.2999 1
O O19 4 0.3816 0.5182 0.7617 1
O O20 4 0.4779 0.2211 0.8119 1
] | 1.813 | 0.041 | 0.4337 | 0.0465 |
MP | ZnTe | data_[Zn4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1848]
_cell_length_b [6.1848]
_cell_length_c [6.1848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnTe]
_chemical_formula_sum '[Zn4 Te4]'
_cell_volume [236.5824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.2500 0.2500 0.2500 1
] | 1.073 | 0.0 | 0.3278 | 0.0 |
MP | Sr10Al6O19 | data_[Sr80Al48O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [34.9110]
_cell_length_b [7.9184]
_cell_length_c [15.9069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr10Al6O19]
_chemical_formula_sum '[Sr80 Al48 O152]'
_cell_volume [4273.4800]
_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 8 0.0005 0.2451 0.0256 1
Sr Sr1 8 0.0640 0.4565 0.6680 1
Sr Sr2 8 0.1191 0.2988 0.0754 1
Sr Sr3 8 0.1251 0.2494 0.8277 1
Sr Sr4 8 0.1258 0.2504 0.3231 1
Sr Sr5 8 0.1301 0.2376 0.5621 1
Sr Sr6 8 0.1871 0.0222 0.9768 1
Sr Sr7 8 0.2496 0.2488 0.3817 1
Sr Sr8 8 0.2498 0.2743 0.1528 1
Sr Sr9 4 0.0000 0.1576 0.7500 1
Sr Sr10 4 0.0000 0.2825 0.2500 1
Al Al11 8 0.0570 0.4648 0.9107 1
Al Al12 8 0.0646 0.0200 0.9332 1
Al Al13 8 0.0732 0.0112 0.1516 1
Al Al14 8 0.1782 0.0351 0.2155 1
Al Al15 8 0.1844 0.4877 0.2380 1
Al Al16 8 0.1944 0.4935 0.9618 1
O O17 8 0.0055 0.4998 0.3777 1
O O18 8 0.0240 0.0685 0.3600 1
O O19 8 0.0554 0.0364 0.5381 1
O O20 8 0.0621 0.2429 0.9334 1
O O21 8 0.0629 0.2243 0.1687 1
O O22 8 0.0650 0.1607 0.7135 1
O O23 8 0.0738 0.4419 0.5148 1
O O24 8 0.0825 0.4853 0.3296 1
O O25 8 0.1125 0.0342 0.4266 1
O O26 8 0.1271 0.0178 0.1658 1
O O27 8 0.1366 0.4504 0.6835 1
O O28 8 0.1674 0.3228 0.9932 1
O O29 8 0.1781 0.2960 0.4716 1
O O30 8 0.1860 0.0537 0.8189 1
O O31 8 0.1860 0.2604 0.2290 1
O O32 8 0.1888 0.4652 0.8488 1
O O33 8 0.1998 0.0404 0.6339 1
O O34 8 0.2281 0.4360 0.7105 1
O O35 8 0.2442 0.4889 0.0150 1
] | 3.894 | 0.014 | 0.6112 | 0.0199 |
MP | NiH8(CO5)2 | data_[Ni2H16C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2801]
_cell_length_b [5.9760]
_cell_length_c [11.9346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH8(CO5)2]
_chemical_formula_sum '[Ni2 H16 C4 O20]'
_cell_volume [410.1545]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1713 0.6453 0.3602 1
H H2 4 0.2138 0.6893 0.9844 1
H H3 4 0.2829 0.1833 0.5706 1
H H4 4 0.4207 0.0869 0.1175 1
C C5 4 0.2536 0.6547 0.1762 1
O O6 4 0.0947 0.7130 0.4139 1
O O7 4 0.1190 0.6678 0.6504 1
O O8 4 0.2861 0.1522 0.0455 1
O O9 4 0.3113 0.5746 0.2836 1
O O10 4 0.3233 0.5681 0.0981 1
] | 0.29 | 0.086 | 0.1413 | 0.0827 |
MP | Rb2Sn2Hg3S8 | data_[Rb4Sn4Hg6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3356]
_cell_length_b [6.7413]
_cell_length_c [13.8185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Sn2Hg3S8]
_chemical_formula_sum '[Rb4 Sn4 Hg6 S16]'
_cell_volume [954.2027]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2780 0.6597 0.1919 1
Sn Sn1 4 0.2149 0.1831 0.4244 1
Hg Hg2 4 0.0021 0.2039 0.1203 1
Hg Hg3 2 0.5000 0.0000 0.0000 1
S S4 4 0.0316 0.1811 0.8226 1
S S5 4 0.2246 0.6768 0.9252 1
S S6 4 0.2338 0.1959 0.0914 1
S S7 4 0.4188 0.2050 0.8657 1
] | 1.769 | 0.0 | 0.4284 | 0.0 |
MP | Ba7B4S13 | data_[Ba28B16S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2967]
_cell_length_b [24.2858]
_cell_length_c [10.2869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba7B4S13]
_chemical_formula_sum '[Ba28 B16 S52]'
_cell_volume [2572.3685]
_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 0.1058 0.1718 0.5298 1
Ba Ba1 8 0.2206 0.3254 0.8558 1
Ba Ba2 4 0.0000 0.0084 0.2500 1
Ba Ba3 4 0.0000 0.3314 0.2500 1
Ba Ba4 4 0.0000 0.4976 0.7500 1
B B5 8 0.0990 0.3829 0.5676 1
B B6 8 0.1798 0.1120 0.8499 1
S S7 8 0.0428 0.4175 0.9979 1
S S8 8 0.0986 0.3065 0.5612 1
S S9 8 0.1005 0.9240 0.4835 1
S S10 8 0.1873 0.1886 0.8480 1
S S11 8 0.2322 0.4191 0.6473 1
S S12 8 0.2417 0.9231 0.2073 1
S S13 4 0.0000 0.2042 0.2500 1
] | 2.522 | 0.0 | 0.5076 | 0.0 |
MP | Li3Ti(Si2O5)3 | data_[Li24Ti8Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.2081]
_cell_length_b [16.9638]
_cell_length_c [10.2066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3Ti(Si2O5)3]
_chemical_formula_sum '[Li24 Ti8 Si48 O120]'
_cell_volume [2460.0326]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0630 0.8009 1
Li Li1 8 0.2345 0.0000 0.0000 1
Li Li2 8 0.2500 0.2287 0.2500 1
Ti Ti3 8 0.2500 0.0940 0.7500 1
Si Si4 16 0.1089 0.1257 0.4834 1
Si Si5 16 0.1091 0.1908 0.9551 1
Si Si6 16 0.1147 0.0748 0.1931 1
O O7 16 0.1059 0.2204 0.5157 1
O O8 16 0.1472 0.3641 0.5773 1
O O9 16 0.1485 0.3827 0.8302 1
O O10 16 0.1529 0.0127 0.8341 1
O O11 16 0.1744 0.1864 0.8279 1
O O12 16 0.1765 0.4208 0.0818 1
O O13 8 0.0000 0.0663 0.1948 1
O O14 8 0.0000 0.0929 0.4921 1
O O15 8 0.0000 0.1602 0.9177 1
] | 0.323 | 0.055 | 0.1524 | 0.0585 |
MP | Rb3Mo2Cl9 | data_[Rb6Mo4Cl18]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.3310]
_cell_length_b [7.3310]
_cell_length_c [17.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Rb3Mo2Cl9]
_chemical_formula_sum '[Rb6 Mo4 Cl18]'
_cell_volume [830.5630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3333 0.6667 0.0672 1
Rb Rb1 2 0.0000 0.0000 0.2500 1
Mo Mo2 4 0.3333 0.6667 0.8279 1
Cl Cl3 12 0.1773 0.3546 0.5946 1
Cl Cl4 6 0.0075 0.5037 0.7500 1
] | 0.101 | 0.0 | 0.0649 | 0.0 |
MP | BaLa8Co(Si3O13)2 | data_[Ba1La8Co1Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.8130]
_cell_length_b [9.8130]
_cell_length_c [7.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [BaLa8Co(Si3O13)2]
_chemical_formula_sum '[Ba1 La8 Co1 Si6 O26]'
_cell_volume [603.6012]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.3333 0.6667 0.5677 1
La La1 3 0.0088 0.2418 0.3147 1
La La2 3 0.2414 0.2319 0.8188 1
La La3 1 0.3333 0.6667 0.0666 1
La La4 1 0.6667 0.3333 0.5571 1
Co Co5 1 0.6667 0.3333 0.0385 1
Si Si6 3 0.0191 0.3972 0.8273 1
Si Si7 3 0.4028 0.3669 0.3054 1
O O8 3 0.0720 0.3334 0.6432 1
O O9 3 0.0887 0.3424 0.0025 1
O O10 3 0.1130 0.5910 0.8328 1
O O11 3 0.1560 0.6741 0.2990 1
O O12 3 0.3210 0.2368 0.1379 1
O O13 3 0.3542 0.2610 0.4994 1
O O14 3 0.4947 0.1738 0.8335 1
O O15 3 0.5375 0.1340 0.2951 1
O O16 1 0.0000 0.0000 0.3257 1
O O17 1 0.0000 0.0000 0.8222 1
] | 2.638 | 0.02 | 0.518 | 0.0264 |
MP | Mg3As2 | data_[Mg48As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [12.4757]
_cell_length_b [12.4757]
_cell_length_c [12.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Mg3As2]
_chemical_formula_sum '[Mg48 As32]'
_cell_volume [1941.7799]
_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
[
Mg Mg0 48 0.1052 0.1359 0.6291 1
As As1 24 0.0000 0.2500 0.2718 1
As As2 8 0.0000 0.0000 0.0000 1
] | 1.665 | 0.0 | 0.4155 | 0.0 |
MP | CaPrCoO4 | data_[Ca2Pr2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7972]
_cell_length_b [3.7972]
_cell_length_c [12.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaPrCoO4]
_chemical_formula_sum '[Ca2 Pr2 Co2 O8]'
_cell_volume [176.3479]
_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 0.0000 0.0000 0.6405 1
Pr Pr1 2 0.0000 0.0000 0.3583 1
Co Co2 2 0.0000 0.0000 0.0051 1
O O3 4 0.0000 0.5000 0.4977 1
O O4 2 0.0000 0.0000 0.1701 1
O O5 2 0.0000 0.0000 0.8307 1
] | 0.612 | 0.035 | 0.2337 | 0.0411 |
MP | SbS3N2Cl7 | data_[Sb8S24N16Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4198]
_cell_length_b [13.2367]
_cell_length_c [15.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbS3N2Cl7]
_chemical_formula_sum '[Sb8 S24 N16 Cl56]'
_cell_volume [3061.8577]
_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
[
Sb Sb0 4 0.0853 0.1391 0.2973 1
Sb Sb1 4 0.4436 0.6711 0.6736 1
S S2 4 0.1237 0.7191 0.9096 1
S S3 4 0.1322 0.6114 0.3908 1
S S4 4 0.2923 0.7093 0.4003 1
S S5 4 0.3115 0.1671 0.4639 1
S S6 4 0.3324 0.2179 0.6428 1
S S7 4 0.3485 0.0507 0.6146 1
N N8 4 0.2254 0.7040 0.9181 1
N N9 4 0.2329 0.6116 0.3751 1
N N10 4 0.3080 0.2448 0.5426 1
N N11 4 0.3472 0.0633 0.5105 1
Cl Cl12 4 0.0209 0.5189 0.7534 1
Cl Cl13 4 0.0561 0.7051 0.1697 1
Cl Cl14 4 0.0676 0.2021 0.1443 1
Cl Cl15 4 0.1035 0.0782 0.4482 1
Cl Cl16 4 0.1114 0.5598 0.5207 1
Cl Cl17 4 0.1512 0.2023 0.8409 1
Cl Cl18 4 0.2253 0.5008 0.1535 1
Cl Cl19 4 0.2259 0.0747 0.2604 1
Cl Cl20 4 0.2928 0.7181 0.6701 1
Cl Cl21 4 0.4019 0.1254 0.8238 1
Cl Cl22 4 0.4108 0.5209 0.5920 1
Cl Cl23 4 0.4276 0.5855 0.8142 1
Cl Cl24 4 0.4656 0.7378 0.0356 1
Cl Cl25 4 0.4794 0.6759 0.2537 1
] | 1.845 | 0.152 | 0.4375 | 0.1274 |
MP | Li4Cr3O8 | data_[Li12Cr9O24]
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 [R-3m]
_cell_length_a [5.8048]
_cell_length_b [5.8048]
_cell_length_c [15.3422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Cr3O8]
_chemical_formula_sum '[Li12 Cr9 O24]'
_cell_volume [447.7136]
_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 6 0.0000 0.0000 0.3566 1
Li Li1 3 -0.0000 -0.0000 0.0000 1
Li Li2 3 0.0000 0.0000 0.5000 1
Cr Cr3 9 0.0000 0.5000 0.5000 1
O O4 18 0.0188 0.5094 0.7658 1
O O5 6 0.0000 0.0000 0.2350 1
] | 1.038 | 0.084 | 0.3217 | 0.0813 |
MP | La5C2Br9 | data_[La20C8Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4379]
_cell_length_b [10.0532]
_cell_length_c [16.9728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La5C2Br9]
_chemical_formula_sum '[La20 C8 Br36]'
_cell_volume [1951.6624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1914 0.0470 0.9504 1
La La1 4 0.0371 0.7500 0.5655 1
La La2 4 0.0712 0.7500 0.3437 1
La La3 4 0.1366 0.2500 0.1457 1
C C4 4 0.1795 0.7500 0.4577 1
C C5 4 0.2461 0.2500 0.0280 1
Br Br6 8 0.0693 0.5330 0.1088 1
Br Br7 8 0.1138 0.0732 0.5593 1
Br Br8 8 0.1332 0.0494 0.3254 1
Br Br9 4 0.1143 0.7500 0.9384 1
Br Br10 4 0.1323 0.7500 0.7264 1
Br Br11 4 0.1586 0.2500 0.7957 1
] | 1.821 | 0.0 | 0.4346 | 0.0 |
MP | Na2SeO4 | data_[Na16Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.2012]
_cell_length_b [10.3425]
_cell_length_c [12.7871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na2SeO4]
_chemical_formula_sum '[Na16 Se8 O32]'
_cell_volume [820.1158]
_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 16 0.0000 0.1851 0.0000 1
Se Se1 8 0.0000 0.0000 0.5000 1
O O2 32 0.0948 0.1519 0.8225 1
] | 3.356 | 0.0 | 0.575 | 0.0 |
MP | H21OsC9NO7 | data_[H84Os4C36N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3785]
_cell_length_b [12.7518]
_cell_length_c [14.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21OsC9NO7]
_chemical_formula_sum '[H84 Os4 C36 N4 O28]'
_cell_volume [1518.8196]
_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
[
Os Os0 4 0.0032 0.1064 0.0748 1
H H1 4 0.0101 0.1392 0.8608 1
H H2 4 0.0750 0.1422 0.4291 1
H H3 4 0.1302 0.0258 0.7482 1
H H4 4 0.1317 0.0042 0.6297 1
H H5 4 0.1790 0.1322 0.6874 1
H H6 4 0.1801 0.5825 0.7409 1
H H7 4 0.1839 0.6933 0.6672 1
H H8 4 0.2296 0.2161 0.4200 1
H H9 4 0.2552 0.0772 0.4414 1
H H10 4 0.2849 0.5942 0.9211 1
H H11 4 0.3152 0.6157 0.3274 1
H H12 4 0.3238 0.6379 0.2115 1
H H13 4 0.3640 0.0143 0.6245 1
H H14 4 0.3841 0.0527 0.9093 1
H H15 4 0.4172 0.5518 0.5824 1
H H16 4 0.4279 0.5148 0.7617 1
H H17 4 0.4330 0.6543 0.0445 1
H H18 4 0.4368 0.6849 0.9278 1
H H19 4 0.4378 0.1598 0.8548 1
H H20 4 0.4460 0.1325 0.6986 1
H H21 4 0.4845 0.1184 0.1635 1
C C22 4 0.1192 0.6195 0.6625 1
C C23 4 0.1284 0.7481 0.4588 1
C C24 4 0.1453 0.1418 0.2358 1
C C25 4 0.1639 0.1409 0.4024 1
C C26 4 0.1887 0.0481 0.7037 1
C C27 4 0.3564 0.6657 0.9588 1
C C28 4 0.3830 0.5975 0.2876 1
C C29 4 0.4460 0.0468 0.7033 1
C C30 4 0.4515 0.0754 0.8704 1
N N31 4 0.3698 0.0183 0.7671 1
O O32 4 0.0656 0.1224 0.2897 1
O O33 4 0.1127 0.6741 0.0016 1
O O34 4 0.1223 0.5497 0.5893 1
O O35 4 0.1501 0.5389 0.4134 1
O O36 4 0.1591 0.1621 0.0587 1
O O37 4 0.2473 0.7446 0.4314 1
O O38 4 0.2911 0.1725 0.2827 1
] | 2.191 | 0.26 | 0.4755 | 0.1886 |
MP | Fe2Pb(SeO3)4 | data_[Fe2Pb1Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3012]
_cell_length_b [6.9834]
_cell_length_c [7.7557]
_cell_angle_alpha [93.4585]
_cell_angle_beta [90.4157]
_cell_angle_gamma [95.0507]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe2Pb(SeO3)4]
_chemical_formula_sum '[Fe2 Pb1 Se4 O12]'
_cell_volume [285.4626]
_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
[
Fe Fe0 1 0.0015 0.0002 0.5024 1
Fe Fe1 1 0.4981 0.5002 0.9985 1
Pb Pb2 1 0.9494 0.0073 0.0139 1
Se Se3 1 0.0052 0.5543 0.2600 1
Se Se4 1 0.4805 0.8003 0.6767 1
Se Se5 1 0.5166 0.1986 0.3230 1
Se Se6 1 0.9951 0.4465 0.7404 1
O O7 1 0.0112 0.2844 0.5658 1
O O8 1 0.1561 0.3477 0.9081 1
O O9 1 0.2214 0.0713 0.2921 1
O O10 1 0.2946 0.9883 0.6631 1
O O11 1 0.3219 0.5919 0.2098 1
O O12 1 0.4245 0.7498 0.8909 1
O O13 1 0.5854 0.2505 0.1097 1
O O14 1 0.6796 0.4022 0.7924 1
O O15 1 0.7091 0.0124 0.3321 1
O O16 1 0.7778 0.9285 0.7056 1
O O17 1 0.8438 0.6550 0.0923 1
O O18 1 0.9895 0.7163 0.4339 1
] | 1.865 | 0.0 | 0.4398 | 0.0 |
MP | Ba3Ti2(O3F5)2 | data_[Ba12Ti8O24F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [12.7321]
_cell_length_b [12.7321]
_cell_length_c [8.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ba3Ti2(O3F5)2]
_chemical_formula_sum '[Ba12 Ti8 O24 F40]'
_cell_volume [1366.1106]
_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 0.0070 0.6972 0.0000 1
Ba Ba1 4 0.0000 0.0000 0.2500 1
Ti Ti2 8 0.0474 0.2391 0.5000 1
O O3 16 0.0042 0.6247 0.4152 1
O O4 8 0.1507 0.6507 0.2500 1
F F5 16 0.0561 0.2083 0.2709 1
F F6 8 0.0757 0.8440 0.5000 1
F F7 8 0.0861 0.8877 0.0000 1
F F8 8 0.1852 0.2898 0.5000 1
] | 0.778 | 0.317 | 0.2713 | 0.217 |
MP | MgSnO3 | data_[Mg6Sn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3394]
_cell_length_b [5.3394]
_cell_length_c [14.2538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgSnO3]
_chemical_formula_sum '[Mg6 Sn6 O18]'
_cell_volume [351.9240]
_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
[
Mg Mg0 6 0.0000 0.0000 0.3568 1
Sn Sn1 6 0.0000 0.0000 0.1470 1
O O2 18 0.0051 0.7027 0.7509 1
] | 2.563 | 0.004 | 0.5113 | 0.0073 |
MP | Li2Fe3(SiO4)2 | data_[Li6Fe9Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0632]
_cell_length_b [8.9427]
_cell_length_c [13.4485]
_cell_angle_alpha [108.4835]
_cell_angle_beta [99.3195]
_cell_angle_gamma [90.9606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe3(SiO4)2]
_chemical_formula_sum '[Li6 Fe9 Si6 O24]'
_cell_volume [568.3778]
_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 0.2574 0.5222 0.4689 1
Li Li1 1 0.3856 0.6236 0.6859 1
Li Li2 1 0.4559 0.3624 0.7777 1
Li Li3 1 0.4811 0.0964 0.8564 1
Li Li4 1 0.6274 0.2298 0.0988 1
Li Li5 1 0.7325 0.3469 0.3585 1
Fe Fe6 1 0.0124 0.0138 0.9946 1
Fe Fe7 1 0.2005 0.4503 0.1865 1
Fe Fe8 1 0.2745 0.2099 0.4937 1
Fe Fe9 1 0.2877 0.8637 0.3459 1
Fe Fe10 1 0.5949 0.5340 0.0359 1
Fe Fe11 1 0.6914 0.9265 0.1895 1
Fe Fe12 1 0.8500 0.7123 0.5403 1
Fe Fe13 1 0.9233 0.1255 0.6910 1
Fe Fe14 1 0.9296 0.5987 0.8330 1
Si Si15 1 0.0270 0.3203 0.9340 1
Si Si16 1 0.1976 0.1541 0.2506 1
Si Si17 1 0.3785 0.9253 0.6019 1
Si Si18 1 0.4935 0.8020 0.9348 1
Si Si19 1 0.7573 0.6379 0.2863 1
Si Si20 1 0.8253 0.4053 0.5939 1
O O21 1 0.0070 0.2536 0.5980 1
O O22 1 0.0436 0.5399 0.5888 1
O O23 1 0.0712 0.2400 0.3575 1
O O24 1 0.0713 0.9124 0.6257 1
O O25 1 0.1743 0.2504 0.8299 1
O O26 1 0.2796 0.3911 0.0348 1
O O27 1 0.3133 0.6572 0.8380 1
O O28 1 0.3783 0.9791 0.9584 1
O O29 1 0.3794 0.9910 0.4990 1
O O30 1 0.3827 0.0094 0.2641 1
O O31 1 0.3997 0.2766 0.2223 1
O O32 1 0.4296 0.6504 0.2798 1
O O33 1 0.4762 0.7430 0.5721 1
O O34 1 0.5312 0.7576 0.0478 1
O O35 1 0.5586 0.0581 0.7070 1
O O36 1 0.5799 0.3609 0.4898 1
O O37 1 0.6788 0.4640 0.7003 1
O O38 1 0.7879 0.8135 0.8996 1
O O39 1 0.8086 0.4999 0.1745 1
O O40 1 0.8224 0.4577 0.9182 1
O O41 1 0.8306 0.1946 0.9608 1
O O42 1 0.8813 0.8116 0.2890 1
O O43 1 0.8921 0.5832 0.3866 1
O O44 1 0.9363 0.0819 0.1507 1
] | 2.433 | 0.05 | 0.4993 | 0.0544 |
MP | Cr3Sn3(SbO8)2 | data_[Cr3Sn3Sb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1808]
_cell_length_b [6.1860]
_cell_length_c [9.3228]
_cell_angle_alpha [89.9894]
_cell_angle_beta [89.2172]
_cell_angle_gamma [60.1980]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr3Sn3(SbO8)2]
_chemical_formula_sum '[Cr3 Sn3 Sb2 O16]'
_cell_volume [309.2719]
_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
[
Cr Cr0 1 0.6558 0.1716 0.2104 1
Cr Cr1 1 0.8267 0.8309 0.7172 1
Cr Cr2 1 0.8286 0.3410 0.7079 1
Sn Sn3 1 0.1639 0.6646 0.2123 1
Sn Sn4 1 0.1646 0.1703 0.2119 1
Sn Sn5 1 0.3353 0.8313 0.7034 1
Sb Sb6 1 0.3443 0.3268 0.4936 1
Sb Sb7 1 0.6749 0.6611 0.9884 1
O O8 1 0.0448 0.4765 0.3539 1
O O9 1 0.1684 0.6541 0.6003 1
O O10 1 0.1699 0.1727 0.5999 1
O O11 1 0.3364 0.3320 0.0994 1
O O12 1 0.3441 0.8280 0.0952 1
O O13 1 0.4820 0.0452 0.3435 1
O O14 1 0.4825 0.4720 0.3440 1
O O15 1 0.5292 0.5232 0.8428 1
O O16 1 0.5359 0.9497 0.8430 1
O O17 1 0.6565 0.1691 0.6058 1
O O18 1 0.6837 0.6694 0.6056 1
O O19 1 0.8247 0.8293 0.0999 1
O O20 1 0.8256 0.3441 0.0988 1
O O21 1 0.9515 0.5311 0.8353 1
O O22 1 0.9826 0.0007 0.7948 1
O O23 1 0.9882 0.0055 0.3082 1
] | 0.696 | 0.126 | 0.2534 | 0.1107 |
MP | MoH14C6N2(O2F)2 | data_[Mo4H56C24N8O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7866]
_cell_length_b [8.0155]
_cell_length_c [11.7361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MoH14C6N2(O2F)2]
_chemical_formula_sum '[Mo4 H56 C24 N8 O16 F8]'
_cell_volume [1187.9130]
_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 0.0000 0.0555 0.2500 1
H H1 8 0.0610 0.1754 0.5095 1
H H2 8 0.1037 0.2904 0.6812 1
H H3 8 0.1073 0.4867 0.1837 1
H H4 8 0.1364 0.3357 0.9970 1
H H5 8 0.1679 0.4661 0.8833 1
H H6 8 0.2273 0.3976 0.6917 1
H H7 8 0.2380 0.0616 0.9884 1
C C8 8 0.0882 0.2812 0.4618 1
C C9 8 0.1433 0.4008 0.6530 1
C C10 8 0.1774 0.4496 0.9766 1
N N11 8 0.1331 0.4050 0.5271 1
O O12 8 0.0710 0.0787 0.8492 1
O O13 8 0.0764 0.2801 0.3525 1
F F14 8 0.1115 0.1081 0.1618 1
] | 3.258 | 0.213 | 0.5679 | 0.1634 |
MP | SrNdGaO4 | data_[Sr2Nd2Ga2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8677]
_cell_length_b [3.8677]
_cell_length_c [12.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrNdGaO4]
_chemical_formula_sum '[Sr2 Nd2 Ga2 O8]'
_cell_volume [187.3486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6438 1
Nd Nd1 2 0.0000 0.0000 0.3602 1
Ga Ga2 2 0.0000 0.0000 0.0053 1
O O3 4 0.0000 0.5000 0.4921 1
O O4 2 0.0000 0.0000 0.1714 1
O O5 2 0.0000 0.0000 0.8350 1
] | 3.297 | 0.059 | 0.5708 | 0.0618 |
MP | B(HO)3 | data_[B6H18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.0154]
_cell_length_b [7.0154]
_cell_length_c [9.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [B(HO)3]
_chemical_formula_sum '[B6 H18 O18]'
_cell_volume [409.9089]
_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
[
B B0 3 0.1859 0.6439 0.2962 1
B B1 3 0.5184 0.3114 0.3094 1
H H2 3 0.0532 0.7861 0.6385 1
H H3 3 0.0949 0.2378 0.9668 1
H H4 3 0.1960 0.5089 0.6321 1
H H5 3 0.3842 0.1641 0.9636 1
H H6 3 0.4133 0.0748 0.6300 1
H H7 3 0.4877 0.4371 0.6413 1
O O8 3 0.0564 0.7399 0.2958 1
O O9 3 0.0891 0.4169 0.2945 1
O O10 3 0.2269 0.6393 0.9659 1
O O11 3 0.2929 0.1814 0.3133 1
O O12 3 0.4628 0.0778 0.9700 1
O O13 3 0.5664 0.3509 0.6437 1
] | 6.081 | 0.003 | 0.7225 | 0.0058 |
MP | LuTaTiO6 | data_[Lu4Ta4Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1769]
_cell_length_b [14.6188]
_cell_length_c [5.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuTaTiO6]
_chemical_formula_sum '[Lu4 Ta4 Ti4 O24]'
_cell_volume [422.4010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.2538 0.5004 0.2738 1
Ta Ta1 4 0.1802 0.6673 0.8218 1
Ti Ti2 4 0.3150 0.1638 0.3128 1
O O3 4 0.0257 0.0916 0.4279 1
O O4 4 0.0779 0.5829 0.5891 1
O O5 4 0.1448 0.2412 0.6371 1
O O6 4 0.3516 0.7392 0.1322 1
O O7 4 0.4217 0.0843 0.0913 1
O O8 4 0.4752 0.5912 0.9322 1
] | 3.352 | 0.009 | 0.5748 | 0.014 |
MP | Si7PtN10 | data_[Si14Pt2N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7497]
_cell_length_b [6.9574]
_cell_length_c [9.7725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Si7PtN10]
_chemical_formula_sum '[Si14 Pt2 N20]'
_cell_volume [445.6837]
_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
[
Si Si0 2 0.1103 0.4069 0.0743 1
Si Si1 2 0.2911 0.3787 0.3782 1
Si Si2 2 0.3582 0.0235 0.0232 1
Si Si3 2 0.4814 0.3671 0.6826 1
Si Si4 2 0.5461 0.0151 0.3229 1
Si Si5 2 0.6492 0.3668 0.9828 1
Si Si6 2 0.8437 0.3808 0.3083 1
Pt Pt7 2 0.0091 0.1117 0.2079 1
N N8 2 0.0717 0.4353 0.4327 1
N N9 2 0.1711 0.1679 0.0554 1
N N10 2 0.2824 0.4989 0.7222 1
N N11 2 0.3216 0.1271 0.3689 1
N N12 2 0.4547 0.1197 0.6697 1
N N13 2 0.4894 0.4561 0.5173 1
N N14 2 0.5474 0.1431 0.9629 1
N N15 2 0.6927 0.4211 0.8183 1
N N16 2 0.7527 0.1543 0.3200 1
N N17 2 0.8694 0.3806 0.1217 1
] | 1.048 | 0.245 | 0.3235 | 0.1808 |
MP | OsSeS3Cl4 | data_[Os4Se4S12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.5684]
_cell_length_b [9.3160]
_cell_length_c [11.8789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [OsSeS3Cl4]
_chemical_formula_sum '[Os4 Se4 S12 Cl16]'
_cell_volume [1018.7863]
_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
[
Os Os0 2 0.0477 0.8022 0.2251 1
Os Os1 2 0.3107 0.6707 0.2907 1
Se Se2 2 0.0131 0.3930 0.1334 1
Se Se3 2 0.4959 0.2972 0.7859 1
S S4 2 0.0472 0.1414 0.6759 1
S S5 2 0.1372 0.6402 0.1231 1
S S6 2 0.1514 0.9788 0.7808 1
S S7 2 0.1663 0.3209 0.3045 1
S S8 2 0.2244 0.5056 0.3956 1
S S9 2 0.2397 0.8625 0.3799 1
Cl Cl10 2 0.0780 0.4835 0.6935 1
Cl Cl11 2 0.1227 0.0020 0.1220 1
Cl Cl12 2 0.1699 0.3023 0.9344 1
Cl Cl13 2 0.2054 0.8105 0.5409 1
Cl Cl14 2 0.4205 0.8125 0.0216 1
Cl Cl15 2 0.4500 0.4976 0.2143 1
Cl Cl16 2 0.4580 0.1958 0.5575 1
Cl Cl17 2 0.4879 0.5263 0.7412 1
] | 1.428 | 0.0 | 0.3836 | 0.0 |
MP | Li4V5Cr4O18 | data_[Li8V10Cr8O36]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.8928]
_cell_length_b [24.8176]
_cell_length_c [2.9836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4V5Cr4O18]
_chemical_formula_sum '[Li8 V10 Cr8 O36]'
_cell_volume [658.4715]
_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 0.1799 0.9905 0.0000 1
Li Li1 4 0.2072 0.1904 0.0000 1
V V2 4 0.0080 0.8974 0.0000 1
V V3 4 0.1417 0.8026 0.5000 1
V V4 2 0.0000 0.5000 0.0000 1
Cr Cr5 4 0.0178 0.3128 0.0000 1
Cr Cr6 4 0.1515 0.5858 0.5000 1
O O7 4 0.0001 0.5772 0.0000 1
O O8 4 0.0472 0.1600 0.5000 1
O O9 4 0.0639 0.9432 0.5000 1
O O10 4 0.0909 0.7555 0.0000 1
O O11 4 0.1198 0.6644 0.5000 1
O O12 4 0.1509 0.5039 0.5000 1
O O13 4 0.1516 0.2869 0.5000 1
O O14 4 0.1872 0.8554 0.0000 1
O O15 4 0.1978 0.0841 0.0000 1
] | 1.379 | 0.091 | 0.3765 | 0.0864 |
MP | CuSe2Br | data_[Cu4Se8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8867]
_cell_length_b [4.9950]
_cell_length_c [12.6139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSe2Br]
_chemical_formula_sum '[Cu4 Se8 Br4]'
_cell_volume [456.9129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1811 0.6374 0.2484 1
Se Se1 4 0.3105 0.5349 0.6634 1
Se Se2 4 0.4124 0.1951 0.8324 1
Br Br3 4 0.0877 0.6113 0.8831 1
] | 0.849 | 0.0 | 0.286 | 0.0 |
MP | TiCdRh2 | data_[Ti2Cd2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6857]
_cell_length_b [10.9875]
_cell_length_c [15.5362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiCdRh2]
_chemical_formula_sum '[Ti2 Cd2 Rh4]'
_cell_volume [1653.3868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2133 0.0000 0.0000 1
] | 0.311 | 2.301 | 0.1485 | 0.7018 |
MP | P2Pb3O8 | data_[P6Pb9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9277]
_cell_length_b [9.9277]
_cell_length_c [7.3501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [P2Pb3O8]
_chemical_formula_sum '[P6 Pb9 O24]'
_cell_volume [627.3636]
_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
[
P P0 3 0.0191 0.6265 0.2520 1
P P1 3 0.3957 0.0200 0.7511 1
Pb Pb2 3 0.2591 0.2540 0.7547 1
Pb Pb3 3 0.2638 0.0105 0.2436 1
Pb Pb4 1 0.3333 0.6667 0.5024 1
Pb Pb5 1 0.3333 0.6667 0.9973 1
Pb Pb6 1 0.6667 0.3333 0.4853 1
O O7 3 0.0813 0.7329 0.0800 1
O O8 3 0.0864 0.7357 0.4207 1
O O9 3 0.0944 0.5185 0.2498 1
O O10 3 0.1627 0.4790 0.7507 1
O O11 3 0.3372 0.0723 0.9178 1
O O12 3 0.3476 0.0806 0.5806 1
O O13 3 0.4712 0.3115 0.2559 1
O O14 3 0.5173 0.4250 0.7464 1
] | 3.208 | 0.01 | 0.5642 | 0.0152 |
MP | Rb3Mo4(P2O11)2 | data_[Rb24Mo32P32O176]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [14.4953]
_cell_length_b [14.5653]
_cell_length_c [19.6032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Rb3Mo4(P2O11)2]
_chemical_formula_sum '[Rb24 Mo32 P32 O176]'
_cell_volume [4138.7706]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0493 0.4373 0.1295 1
Rb Rb1 8 0.0631 0.0498 0.8754 1
Rb Rb2 4 0.0000 0.2892 0.7500 1
Rb Rb3 4 0.2081 0.0000 0.5000 1
Mo Mo4 8 0.0737 0.3179 0.5653 1
Mo Mo5 8 0.1746 0.1919 0.0607 1
Mo Mo6 8 0.1795 0.0757 0.3143 1
Mo Mo7 8 0.1893 0.3272 0.3105 1
P P8 8 0.0525 0.2089 0.4199 1
P P9 8 0.1556 0.2977 0.9096 1
P P10 8 0.2015 0.1542 0.6591 1
P P11 8 0.2103 0.4462 0.6692 1
O O12 8 0.0306 0.4028 0.5136 1
O O13 8 0.0495 0.2201 0.1050 1
O O14 8 0.0524 0.3027 0.8860 1
O O15 8 0.0530 0.2089 0.4993 1
O O16 8 0.0922 0.1151 0.3961 1
O O17 8 0.0950 0.0260 0.2648 1
O O18 8 0.1012 0.3797 0.2654 1
O O19 8 0.1067 0.2924 0.3934 1
O O20 8 0.1128 0.2053 0.6360 1
O O21 8 0.1165 0.4031 0.6458 1
O O22 8 0.1263 0.1044 0.0130 1
O O23 8 0.1547 0.2907 0.9902 1
O O24 8 0.1867 0.2004 0.2842 1
O O25 8 0.1967 0.2107 0.8782 1
O O26 8 0.1983 0.0523 0.6348 1
O O27 8 0.2045 0.3186 0.5359 1
O O28 8 0.2058 0.1109 0.1415 1
O O29 8 0.2059 0.3871 0.8902 1
O O30 8 0.2061 0.1562 0.7383 1
O O31 8 0.2106 0.4456 0.7481 1
O O32 8 0.2114 0.3031 0.1259 1
O O33 8 0.2221 0.4556 0.3582 1
] | 1.121 | 0.001 | 0.336 | 0.0024 |
MP | MgAl2O4 | data_[Mg3Al6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.7629]
_cell_length_b [8.7629]
_cell_length_c [2.8316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg3 Al6 O12]'
_cell_volume [188.3043]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.3333 0.6667 0.0000 1
Mg Mg2 1 0.6667 0.3333 0.5000 1
Al Al3 3 0.3231 0.0099 0.0000 1
Al Al4 3 0.3434 0.3245 0.5000 1
O O5 3 0.0391 0.4753 0.5000 1
O O6 3 0.1417 0.7697 0.0000 1
O O7 3 0.2026 0.0679 0.5000 1
O O8 3 0.4640 0.2655 0.0000 1
] | 3.295 | 0.142 | 0.5706 | 0.1211 |
MP | Zr7(Se2N)4 | data_[Zr7Se8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0134]
_cell_length_b [7.7892]
_cell_length_c [8.0797]
_cell_angle_alpha [107.6205]
_cell_angle_beta [102.7423]
_cell_angle_gamma [100.0696]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr7(Se2N)4]
_chemical_formula_sum '[Zr7 Se8 N4]'
_cell_volume [396.2136]
_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
[
Zr Zr0 1 0.1058 0.6285 0.3487 1
Zr Zr1 1 0.2657 0.1044 0.5937 1
Zr Zr2 1 0.3890 0.7246 0.8900 1
Zr Zr3 1 0.6261 0.3586 0.1788 1
Zr Zr4 1 0.7413 0.8493 0.3429 1
Zr Zr5 1 0.8717 0.4830 0.6434 1
Zr Zr6 1 0.9931 0.9093 0.0694 1
Se Se7 1 0.2152 0.4391 0.5615 1
Se Se8 1 0.3109 0.0669 0.9337 1
Se Se9 1 0.3726 0.5798 0.1506 1
Se Se10 1 0.4759 0.8473 0.6034 1
Se Se11 1 0.5320 0.1635 0.3757 1
Se Se12 1 0.5957 0.4135 0.8345 1
Se Se13 1 0.9250 0.1379 0.6728 1
Se Se14 1 0.9452 0.2713 0.1106 1
N N15 1 0.0526 0.6888 0.8749 1
N N16 1 0.0659 0.8911 0.3315 1
N N17 1 0.6998 0.8459 0.0750 1
N N18 1 0.8203 0.5972 0.4091 1
] | 0.536 | 0.238 | 0.2146 | 0.177 |
MP | LiBeH5(NF2)2 | data_[Li4Be4H20N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.9257]
_cell_length_b [8.9572]
_cell_length_c [5.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiBeH5(NF2)2]
_chemical_formula_sum '[Li4 Be4 H20 N8 F16]'
_cell_volume [459.5318]
_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 0.1786 0.0648 0.2602 1
Be Be1 4 0.1593 0.8721 0.7551 1
H H2 4 0.0194 0.5428 0.0669 1
H H3 4 0.0265 0.2022 0.6066 1
H H4 4 0.0530 0.2267 0.9275 1
H H5 4 0.1184 0.6179 0.2911 1
H H6 4 0.1580 0.3060 0.7064 1
N N7 4 0.0212 0.5871 0.2518 1
N N8 4 0.0581 0.2776 0.7464 1
F F9 4 0.0003 0.1438 0.2328 1
F F10 4 0.1960 0.8921 0.0508 1
F F11 4 0.2035 0.0146 0.6060 1
F F12 4 0.2249 0.7294 0.6427 1
] | 5.785 | 0.088 | 0.7098 | 0.0842 |
MP | NdGaSb2 | data_[Nd8Ga8Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.3839]
_cell_length_b [4.3839]
_cell_length_c [45.3187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [NdGaSb2]
_chemical_formula_sum '[Nd8 Ga8 Sb16]'
_cell_volume [870.9509]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0000 0.0000 0.1942 1
Ga Ga1 8 0.1629 0.7500 0.1250 1
Sb Sb2 8 0.0000 0.0000 0.3292 1
Sb Sb3 4 0.0000 0.0000 0.0000 1
Sb Sb4 4 0.0000 0.0000 0.5000 1
] | 0.439 | 0.015 | 0.1881 | 0.021 |
MP | SeCl4 | data_[Se32Cl128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [16.9419]
_cell_length_b [16.9419]
_cell_length_c [16.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [SeCl4]
_chemical_formula_sum '[Se32 Cl128]'
_cell_volume [4862.7863]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 24 0.0915 0.4014 0.3306 1
Se Se1 8 0.0883 0.0883 0.0883 1
Cl Cl2 24 0.0384 0.0989 0.5956 1
Cl Cl3 24 0.0715 0.4213 0.1702 1
Cl Cl4 24 0.0763 0.2727 0.3183 1
Cl Cl5 24 0.0786 0.0837 0.2185 1
Cl Cl6 24 0.0972 0.2794 0.8130 1
Cl Cl7 8 0.0769 0.0769 0.9231 1
] | 2.935 | 0.014 | 0.543 | 0.0199 |
MP | K2TlGaI6 | data_[K8Tl4Ga4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.2246]
_cell_length_b [12.2246]
_cell_length_c [12.2246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TlGaI6]
_chemical_formula_sum '[K8 Tl4 Ga4 I24]'
_cell_volume [1826.8626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2309 1
] | 0.498 | 0.158 | 0.2045 | 0.1311 |
MP | K3Co(C3O7)2 | data_[K18Co6C36O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [11.4245]
_cell_length_b [11.4245]
_cell_length_c [20.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [K3Co(C3O7)2]
_chemical_formula_sum '[K18 Co6 C36 O84]'
_cell_volume [2288.2454]
_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
[
K K0 6 0.0742 0.4914 0.0719 1
K K1 6 0.1613 0.5867 0.5940 1
K K2 3 0.0000 0.0793 0.1667 1
K K3 3 0.0000 0.1279 0.6667 1
Co Co4 6 0.0070 0.4875 0.8914 1
C C5 6 0.0106 0.2556 0.9130 1
C C6 6 0.0179 0.2776 0.8363 1
C C7 6 0.1272 0.7231 0.8244 1
C C8 6 0.1449 0.6862 0.3595 1
C C9 6 0.2393 0.7207 0.8670 1
C C10 6 0.2439 0.6591 0.4003 1
O O11 6 0.0045 0.1521 0.9362 1
O O12 6 0.0082 0.6173 0.8316 1
O O13 6 0.0121 0.3530 0.9466 1
O O14 6 0.0184 0.5953 0.3684 1
O O15 6 0.0203 0.1950 0.7978 1
O O16 6 0.0220 0.3891 0.8189 1
O O17 6 0.1172 0.2363 0.2888 1
O O18 6 0.1545 0.8193 0.7869 1
O O19 6 0.1804 0.5358 0.2030 1
O O20 6 0.1859 0.5673 0.4458 1
O O21 6 0.1866 0.7832 0.3211 1
O O22 6 0.1991 0.6064 0.8972 1
O O23 6 0.2808 0.6475 0.7209 1
O O24 3 0.0000 0.6735 0.1667 1
O O25 3 0.0000 0.6791 0.6667 1
] | 0.047 | 0.422 | 0.0359 | 0.2642 |
MP | K2U(Si2O5)3 | data_[K8U4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3028]
_cell_length_b [12.2239]
_cell_length_c [17.4186]
_cell_angle_alpha [99.6995]
_cell_angle_beta [90.9585]
_cell_angle_gamma [106.1343]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2U(Si2O5)3]
_chemical_formula_sum '[K8 U4 Si24 O60]'
_cell_volume [1469.0261]
_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 2 0.2987 0.6243 0.5187 1
K K1 2 0.3562 0.6760 0.0376 1
K K2 2 0.3844 0.7951 0.2498 1
K K3 2 0.3945 0.7597 0.7399 1
U U4 2 0.1081 0.2262 0.8642 1
U U5 2 0.1234 0.2618 0.3899 1
Si Si6 2 0.0311 0.4933 0.3073 1
Si Si7 2 0.0566 0.1045 0.6587 1
Si Si8 2 0.0690 0.5115 0.8651 1
Si Si9 2 0.0769 0.1610 0.1722 1
Si Si10 2 0.1612 0.3339 0.5963 1
Si Si11 2 0.1906 0.3591 0.0683 1
Si Si12 2 0.2657 0.9777 0.0776 1
Si Si13 2 0.3054 0.0597 0.4355 1
Si Si14 2 0.3065 0.9901 0.8947 1
Si Si15 2 0.3137 0.9712 0.6000 1
Si Si16 2 0.4481 0.5101 0.3320 1
Si Si17 2 0.4483 0.4802 0.8349 1
O O18 2 0.0052 0.5987 0.9360 1
O O19 2 0.0112 0.8493 0.2576 1
O O20 2 0.0290 0.6110 0.6442 1
O O21 2 0.0290 0.6249 0.1398 1
O O22 2 0.0343 0.5594 0.7849 1
O O23 2 0.0670 0.4034 0.6660 1
O O24 2 0.0773 0.1962 0.5989 1
O O25 2 0.0961 0.0172 0.3857 1
O O26 2 0.1096 0.3590 0.5116 1
O O27 2 0.1303 0.0455 0.1280 1
O O28 2 0.1492 0.1957 0.2635 1
O O29 2 0.1587 0.8724 0.8410 1
O O30 2 0.1752 0.2658 0.1259 1
O O31 2 0.1828 0.8435 0.0853 1
O O32 2 0.1910 0.8423 0.6076 1
O O33 2 0.2447 0.3119 0.9824 1
O O34 2 0.2608 0.0717 0.6652 1
O O35 2 0.2631 0.9970 0.9871 1
O O36 2 0.2635 0.5591 0.3172 1
O O37 2 0.2871 0.0008 0.5132 1
O O38 2 0.3011 0.1078 0.8663 1
O O39 2 0.3033 0.5447 0.8837 1
O O40 2 0.3526 0.4793 0.1097 1
O O41 2 0.3577 0.1985 0.4477 1
O O42 2 0.3721 0.3410 0.8189 1
O O43 2 0.3933 0.3756 0.6190 1
O O44 2 0.3978 0.4051 0.3797 1
O O45 2 0.4550 0.0071 0.3799 1
O O46 2 0.4787 0.5338 0.7537 1
O O47 2 0.4854 0.0376 0.1178 1
] | 0.116 | 0.009 | 0.0721 | 0.014 |
MP | CsLi(B3O5)2 | data_[Cs4Li4B24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [10.5425]
_cell_length_b [10.5647]
_cell_length_c [9.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [CsLi(B3O5)2]
_chemical_formula_sum '[Cs4 Li4 B24 O40]'
_cell_volume [1030.8456]
_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 0.2472 0.2527 0.3769 1
Li Li1 4 0.2491 0.2510 0.8809 1
B B2 4 0.0184 0.0999 0.9354 1
B B3 4 0.0999 0.4796 0.8152 1
B B4 4 0.3998 0.0195 0.8147 1
B B5 4 0.4807 0.3997 0.9355 1
B B6 2 0.0000 0.2708 0.7500 1
B B7 2 0.2280 0.0000 0.0000 1
B B8 2 0.2715 0.5000 0.0000 1
B B9 2 0.5000 0.2281 0.7500 1
O O10 4 0.0515 0.1900 0.6334 1
O O11 4 0.1058 0.3503 0.8042 1
O O12 4 0.1480 0.1060 0.9480 1
O O13 4 0.1899 0.4497 0.1167 1
O O14 4 0.3091 0.0506 0.1169 1
O O15 4 0.3509 0.3940 0.9478 1
O O16 4 0.3939 0.1489 0.8037 1
O O17 4 0.4494 0.3096 0.6329 1
O O18 2 0.0000 0.4539 0.2500 1
O O19 2 0.0486 0.0000 0.5000 1
O O20 2 0.4527 0.5000 0.5000 1
O O21 2 0.5000 0.0471 0.2500 1
] | 4.994 | 0.0 | 0.6728 | 0.0 |
MP | Zn2SiO4 | data_[Zn16Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1884]
_cell_length_b [11.0359]
_cell_length_c [9.8403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Zn2SiO4]
_chemical_formula_sum '[Zn16 Si8 O32]'
_cell_volume [672.0344]
_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
[
Zn Zn0 8 0.0586 0.6605 0.3159 1
Zn Zn1 8 0.1539 0.0628 0.5812 1
Si Si2 8 0.1372 0.1237 0.8800 1
O O3 8 0.0745 0.6339 0.5189 1
O O4 8 0.0983 0.0125 0.7699 1
O O5 8 0.1492 0.5994 0.9758 1
O O6 8 0.1662 0.2482 0.7860 1
] | 2.811 | 0.052 | 0.5329 | 0.056 |
MP | K6HgSe4 | data_[K12Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.5219]
_cell_length_b [10.5219]
_cell_length_c [8.0066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6HgSe4]
_chemical_formula_sum '[K12 Hg2 Se8]'
_cell_volume [767.6625]
_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 6 0.0551 0.5276 0.8775 1
K K1 6 0.1487 0.2974 0.2060 1
Hg Hg2 2 0.3333 0.6667 0.5016 1
Se Se3 6 0.1892 0.3784 0.6049 1
Se Se4 2 0.3333 0.6667 0.1562 1
] | 1.385 | 0.0 | 0.3774 | 0.0 |
MP | SrCuAs2O7 | data_[Sr4Cu4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7159]
_cell_length_b [8.3807]
_cell_length_c [14.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCuAs2O7]
_chemical_formula_sum '[Sr4 Cu4 As8 O28]'
_cell_volume [624.9053]
_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 0.4913 0.6587 0.7827 1
Cu Cu1 4 0.1750 0.1420 0.3808 1
As As2 4 0.0960 0.5332 0.3429 1
As As3 4 0.1692 0.6814 0.9947 1
O O4 4 0.0060 0.6574 0.6527 1
O O5 4 0.1408 0.1481 0.5180 1
O O6 4 0.1732 0.1308 0.2346 1
O O7 4 0.1869 0.6088 0.4698 1
O O8 4 0.2217 0.5920 0.8934 1
O O9 4 0.3418 0.5537 0.3047 1
O O10 4 0.4013 0.6593 0.1105 1
] | 0.513 | 0.028 | 0.2085 | 0.0345 |
MP | Pr3BWO9 | data_[Pr6B2W2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.8498]
_cell_length_b [8.8498]
_cell_length_c [5.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr3BWO9]
_chemical_formula_sum '[Pr6 B2 W2 O18]'
_cell_volume [381.9281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.0818 0.7247 0.7016 1
B B1 2 0.0000 0.0000 0.3646 1
W W2 2 0.3333 0.6667 0.2444 1
O O3 6 0.0469 0.8725 0.3567 1
O O4 6 0.1369 0.5200 0.4670 1
O O5 6 0.2042 0.4684 0.0415 1
] | 3.808 | 0.0 | 0.6057 | 0.0 |
MP | HfFe2Sn | data_[Hf4Fe8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2133]
_cell_length_b [6.2133]
_cell_length_c [6.2133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfFe2Sn]
_chemical_formula_sum '[Hf4 Fe8 Sn4]'
_cell_volume [239.8616]
_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
[
Hf Hf0 4 0.0000 0.0000 0.5000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
] | 0.021 | 0.01 | 0.019 | 0.0152 |
MP | Pr4CoS7 | data_[Pr8Co2S14]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9371]
_cell_length_b [9.9371]
_cell_length_c [6.8583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr4CoS7]
_chemical_formula_sum '[Pr8 Co2 S14]'
_cell_volume [586.4985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.1536 0.3731 0.7113 1
Pr Pr1 2 0.3333 0.6667 0.1686 1
Co Co2 2 0.0000 0.0000 0.0213 1
S S3 6 0.0704 0.5622 0.9555 1
S S4 6 0.0983 0.2266 0.3163 1
S S5 2 0.3333 0.6667 0.5571 1
] | 0.013 | 0.191 | 0.013 | 0.1509 |
MP | LiB12PC | data_[Li4B48P4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [5.7728]
_cell_length_b [8.1409]
_cell_length_c [10.1761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [LiB12PC]
_chemical_formula_sum '[Li4 B48 P4 C4]'
_cell_volume [478.2365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.0672 0.0017 1
B B1 8 0.0069 0.1976 0.6684 1
B B2 8 0.0077 0.7874 0.3300 1
B B3 8 0.0878 0.9093 0.1894 1
B B4 8 0.0917 0.5832 0.3116 1
B B5 4 0.2500 0.5701 0.1603 1
B B6 4 0.2500 0.5907 0.8385 1
B B7 4 0.2500 0.7163 0.4176 1
B B8 4 0.2500 0.7269 0.5837 1
P P9 4 0.2500 0.1198 0.4217 1
C C10 4 0.2500 0.1226 0.6051 1
] | 2.402 | 0.0 | 0.4964 | 0.0 |
MP | AgBi(IO3)4 | data_[Ag8Bi8I32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [Cc]
_cell_length_a [32.1519]
_cell_length_b [5.6887]
_cell_length_c [12.8815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AgBi(IO3)4]
_chemical_formula_sum '[Ag8 Bi8 I32 O96]'
_cell_volume [2355.9067]
_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
[
Ag Ag0 4 0.3631 0.2101 0.7165 1
Ag Ag1 4 0.4359 0.2653 0.1293 1
Bi Bi2 4 0.2730 0.3164 0.3343 1
Bi Bi3 4 0.4801 0.2849 0.8353 1
I I4 4 0.0557 0.2618 0.7421 1
I I5 4 0.0948 0.1844 0.4736 1
I I6 4 0.1567 0.3225 0.2019 1
I I7 4 0.1957 0.2329 0.9324 1
I I8 4 0.2545 0.1988 0.6288 1
I I9 4 0.3353 0.2999 0.0369 1
I I10 4 0.3936 0.2443 0.3753 1
I I11 4 0.4982 0.1990 0.5434 1
O O12 4 0.0108 0.0648 0.7118 1
O O13 4 0.0298 0.4538 0.8380 1
O O14 4 0.0471 0.0590 0.4126 1
O O15 4 0.0518 0.4517 0.6269 1
O O16 4 0.0956 0.0107 0.5929 1
O O17 4 0.1206 0.4848 0.2845 1
O O18 4 0.1319 0.0226 0.3940 1
O O19 4 0.1540 0.4949 0.0827 1
O O20 4 0.2006 0.0590 0.0525 1
O O21 4 0.2052 0.4491 0.2579 1
O O22 4 0.2216 0.0381 0.8395 1
O O23 4 0.2399 0.4363 0.9603 1
O O24 4 0.2766 0.0690 0.1836 1
O O25 4 0.2859 0.1768 0.5107 1
O O26 4 0.2898 0.4080 0.6992 1
O O27 4 0.3310 0.4002 0.9004 1
O O28 4 0.3456 0.1724 0.2996 1
O O29 4 0.3713 0.0520 0.0275 1
O O30 4 0.3748 0.4899 0.5829 1
O O31 4 0.4160 0.4757 0.2892 1
O O32 4 0.4219 0.0024 0.8153 1
O O33 4 0.4630 0.3967 0.4681 1
O O34 4 0.4664 0.1739 0.6603 1
O O35 4 0.4773 0.0869 0.9989 1
] | 2.434 | 0.0 | 0.4994 | 0.0 |
MP | Er4(B2O5)3 | data_[Er16B24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6436]
_cell_length_b [4.3809]
_cell_length_c [18.8404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er4(B2O5)3]
_chemical_formula_sum '[Er16 B24 O60]'
_cell_volume [954.9350]
_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
[
Er Er0 8 0.1327 0.2008 0.5989 1
Er Er1 8 0.1375 0.2097 0.8025 1
B B2 8 0.0676 0.2721 0.1943 1
B B3 8 0.0973 0.2940 0.4128 1
B B4 8 0.1692 0.1906 0.9744 1
O O5 8 0.0140 0.1739 0.1215 1
O O6 8 0.0646 0.4009 0.6967 1
O O7 8 0.0843 0.3731 0.9298 1
O O8 8 0.1274 0.1212 0.4795 1
O O9 8 0.1816 0.2582 0.3617 1
O O10 8 0.1819 0.1333 0.2037 1
O O11 8 0.2085 0.2964 0.0495 1
O O12 4 0.0000 0.1314 0.2500 1
] | 5.63 | 0.041 | 0.703 | 0.0465 |
MP | Li7VN4 | data_[Li56V8N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.6061]
_cell_length_b [9.6061]
_cell_length_c [9.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Li7VN4]
_chemical_formula_sum '[Li56 V8 N32]'
_cell_volume [886.4114]
_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 24 0.1040 0.1358 0.8802 1
Li Li1 24 0.1157 0.6308 0.1299 1
Li Li2 8 0.1332 0.1332 0.1332 1
V V3 8 0.1298 0.6298 0.8702 1
N N4 24 0.0146 0.7404 0.9780 1
N N5 8 0.2395 0.7395 0.7605 1
] | 3.035 | 0.0 | 0.551 | 0.0 |
MP | Li9Mn2Co5O16 | data_[Li18Mn4Co10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6958]
_cell_length_b [5.7346]
_cell_length_c [10.2813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li9Mn2Co5O16]
_chemical_formula_sum '[Li18 Mn4 Co10 O32]'
_cell_volume [568.9013]
_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 0.0062 0.2536 0.5082 1
Li Li1 4 0.4940 0.2475 0.9901 1
Li Li2 2 0.0034 0.5000 0.2572 1
Li Li3 2 0.0071 0.0000 0.2552 1
Li Li4 2 0.2498 0.0000 0.7469 1
Li Li5 2 0.4942 0.0000 0.7457 1
Li Li6 2 0.4971 0.5000 0.7456 1
Mn Mn7 4 0.2493 0.2484 0.9960 1
Co Co8 4 0.2515 0.2462 0.5083 1
Co Co9 2 0.2479 0.5000 0.2536 1
Co Co10 2 0.2515 0.5000 0.7512 1
Co Co11 2 0.2518 0.0000 0.2547 1
O O12 4 0.1352 0.2437 0.2503 1
O O13 4 0.1454 0.2632 0.7728 1
O O14 4 0.3541 0.2443 0.2304 1
O O15 4 0.3631 0.2669 0.7418 1
O O16 2 0.1272 0.5000 0.4991 1
O O17 2 0.1304 0.0000 0.4938 1
O O18 2 0.1346 0.0000 0.9908 1
O O19 2 0.1378 0.5000 0.0025 1
O O20 2 0.3641 0.5000 0.4907 1
O O21 2 0.3655 0.0000 0.0056 1
O O22 2 0.3685 0.5000 0.0130 1
O O23 2 0.3717 0.0000 0.4986 1
] | 1.203 | 0.212 | 0.3495 | 0.1628 |
MP | MoWSe4 | data_[Mo1W1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3229]
_cell_length_b [3.3229]
_cell_length_c [23.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoWSe4]
_chemical_formula_sum '[Mo1 W1 Se4]'
_cell_volume [225.8534]
_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 0.0000 0.0000 0.4514 1
W W1 1 0.6667 0.3333 0.1504 1
Se Se2 1 0.0000 0.0000 0.0791 1
Se Se3 1 0.0000 0.0000 0.2218 1
Se Se4 1 0.6667 0.3333 0.3805 1
Se Se5 1 0.6667 0.3333 0.5224 1
] | 1.283 | 0.008 | 0.3621 | 0.0128 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [6.6012]
_cell_length_b [6.6012]
_cell_length_c [8.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [354.6435]
_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
[
Si Si0 8 0.2402 0.4613 0.5965 1
O O1 8 0.3088 0.3340 0.4304 1
O O2 4 0.0000 0.5000 0.1132 1
O O3 4 0.3245 0.3245 0.7500 1
] | 5.248 | 0.152 | 0.6853 | 0.1274 |
MP | Sb6H3CCl13O10 | data_[Sb24H12C4Cl52O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
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 [13.7782]
_cell_length_b [14.9806]
_cell_length_c [18.4054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb6H3CCl13O10]
_chemical_formula_sum '[Sb24 H12 C4 Cl52 O40]'
_cell_volume [2910.3696]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0097 0.0913 0.8972 1
Sb Sb1 4 0.0099 0.6554 0.4104 1
Sb Sb2 4 0.2237 0.2303 0.0592 1
Sb Sb3 4 0.2525 0.5183 0.8007 1
Sb Sb4 4 0.2642 0.5429 0.6026 1
Sb Sb5 4 0.3597 0.1570 0.2702 1
H H6 4 0.1997 0.7065 0.2627 1
H H7 4 0.2396 0.6130 0.4518 1
H H8 4 0.3412 0.6771 0.2797 1
C C9 4 0.2688 0.6548 0.2831 1
Cl Cl10 4 0.0148 0.2007 0.2221 1
Cl Cl11 4 0.0926 0.7066 0.9856 1
Cl Cl12 4 0.1097 0.0828 0.8319 1
Cl Cl13 4 0.1760 0.5171 0.8825 1
Cl Cl14 4 0.1906 0.5615 0.2085 1
Cl Cl15 4 0.2170 0.1191 0.5839 1
Cl Cl16 4 0.3243 0.2414 0.9954 1
Cl Cl17 4 0.3534 0.6287 0.4059 1
Cl Cl18 4 0.3589 0.6756 0.6869 1
Cl Cl19 4 0.3771 0.2011 0.8297 1
Cl Cl20 4 0.4290 0.6134 0.1178 1
Cl Cl21 4 0.4415 0.5924 0.9116 1
Cl Cl22 4 0.4434 0.0000 0.1232 1
O O23 4 0.0511 0.2175 0.9385 1
O O24 4 0.0613 0.0338 0.1503 1
O O25 4 0.0794 0.5909 0.5388 1
O O26 4 0.1602 0.6236 0.7216 1
O O27 4 0.1665 0.1910 0.1388 1
O O28 4 0.1758 0.0706 0.0288 1
O O29 4 0.1913 0.6043 0.4744 1
O O30 4 0.2954 0.1086 0.3314 1
O O31 4 0.3079 0.0184 0.2190 1
O O32 4 0.3838 0.1890 0.1791 1
] | 1.637 | 0.122 | 0.4119 | 0.108 |
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