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 | Hf(Te4Cl3)2 | data_[Hf2Te16Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3233]
_cell_length_b [9.0044]
_cell_length_c [16.9978]
_cell_angle_alpha [103.9478]
_cell_angle_beta [100.1061]
_cell_angle_gamma [93.6637]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf(Te4Cl3)2]
_chemical_formula_sum '[Hf2 Te16 Cl12]'
_cell_volume [1064.3032]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Hf Hf1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.2099 0.4479 0.2219 1
Te Te3 2 0.2350 0.6663 0.6703 1
Te Te4 2 0.2850 0.7035 0.1630 1
Te Te5 2 0.2851 0.5001 0.8885 1
Te Te6 2 0.3413 0.2512 0.7684 1
Te Te7 2 0.3533 0.5720 0.3909 1
Te Te8 2 0.4511 0.7239 0.8261 1
Te Te9 2 0.4593 0.2869 0.4016 1
Cl Cl10 2 0.0049 0.0615 0.1484 1
Cl Cl11 2 0.0691 0.2625 0.4822 1
Cl Cl12 2 0.0957 0.8865 0.3692 1
Cl Cl13 2 0.1650 0.2587 0.0153 1
Cl Cl14 2 0.3020 0.8937 0.0239 1
Cl Cl15 2 0.3243 0.0158 0.5755 1
] | 0.916 | 0.005 | 0.2992 | 0.0088 |
MP | Rb3CrO8 | data_[Rb6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.1183]
_cell_length_b [7.1183]
_cell_length_c [7.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Rb3CrO8]
_chemical_formula_sum '[Rb6 Cr2 O16]'
_cell_volume [403.6106]
_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 0.0000 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1300 0.1300 0.1754 1
O O4 8 0.1988 0.8012 0.9842 1
] | 1.457 | 0.321 | 0.3877 | 0.2189 |
MP | Y2Br3 | data_[Y8Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2422]
_cell_length_b [3.9405]
_cell_length_c [11.0144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Br3]
_chemical_formula_sum '[Y8 Br12]'
_cell_volume [638.0599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0775 0.0000 0.4556 1
Y Y1 4 0.1337 0.5000 0.7848 1
Br Br2 4 0.0420 0.5000 0.2375 1
Br Br3 4 0.1627 0.0000 0.0072 1
Br Br4 4 0.2204 0.5000 0.6199 1
] | 0.665 | 0.006 | 0.2463 | 0.0101 |
MP | KSm(MoO4)2 | data_[K2Sm2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4226]
_cell_length_b [5.4226]
_cell_length_c [11.9679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [KSm(MoO4)2]
_chemical_formula_sum '[K2 Sm2 Mo4 O16]'
_cell_volume [351.9080]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.2500 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
Mo Mo3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1239 0.2583 0.8362 1
O O5 8 0.1613 0.7641 0.4240 1
] | 3.373 | 0.035 | 0.5763 | 0.0411 |
MP | CsBa3Ga5(Se5Cl)2 | data_[Cs1Ba3Ga5Se10Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8548]
_cell_length_b [8.9351]
_cell_length_c [10.1446]
_cell_angle_alpha [115.9072]
_cell_angle_beta [115.7715]
_cell_angle_gamma [90.3191]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsBa3Ga5(Se5Cl)2]
_chemical_formula_sum '[Cs1 Ba3 Ga5 Se10 Cl2]'
_cell_volume [630.9287]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.2585 0.6459 0.7740 1
Ba Ba1 1 0.3557 0.4772 0.2306 1
Ba Ba2 1 0.5194 0.1212 0.7699 1
Ba Ba3 1 0.8777 0.7513 0.2300 1
Ga Ga4 1 0.0041 0.0008 0.0010 1
Ga Ga5 1 0.4739 0.0698 0.3292 1
Ga Ga6 1 0.7404 0.5281 0.6698 1
Ga Ga7 1 0.8573 0.2650 0.3336 1
Ga Ga8 1 0.9285 0.1467 0.6717 1
Se Se9 1 0.0607 0.1596 0.5102 1
Se Se10 1 0.1395 0.0625 0.8592 1
Se Se11 1 0.1910 0.8717 0.1550 1
Se Se12 1 0.4496 0.3440 0.5159 1
Se Se13 1 0.5743 0.0692 0.1428 1
Se Se14 1 0.6507 0.9320 0.4829 1
Se Se15 1 0.7209 0.8064 0.8549 1
Se Se16 1 0.8115 0.5483 0.4705 1
Se Se17 1 0.9193 0.4274 0.8580 1
Se Se18 1 0.9502 0.2805 0.1453 1
Cl Cl19 1 0.2488 0.7556 0.4803 1
Cl Cl20 1 0.5181 0.4867 0.0153 1
] | 2.206 | 0.014 | 0.477 | 0.0199 |
MP | Li2MnF5 | data_[Li8Mn4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9292]
_cell_length_b [5.1362]
_cell_length_c [7.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnF5]
_chemical_formula_sum '[Li8 Mn4 F20]'
_cell_volume [356.0531]
_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 0.2546 0.7448 0.5280 1
Li Li1 4 0.4807 0.6985 0.3772 1
Mn Mn2 4 0.1432 0.2448 0.7858 1
F F3 4 0.0355 0.5760 0.8330 1
F F4 4 0.1432 0.0910 0.0386 1
F F5 4 0.2440 0.5732 0.2588 1
F F6 4 0.3081 0.0789 0.4180 1
F F7 4 0.4470 0.6429 0.6289 1
] | 0.931 | 0.054 | 0.302 | 0.0577 |
MP | CeSe2 | data_[Ce4Se8]
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 [P2_1/c]
_cell_length_a [6.9646]
_cell_length_b [7.0923]
_cell_length_c [7.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [342.6174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2880 0.5521 0.6968 1
Se Se1 4 0.0589 0.6663 0.3313 1
Se Se2 4 0.4355 0.2434 0.4855 1
] | 0.505 | 0.047 | 0.2064 | 0.0518 |
MP | C50Cl11 | data_[C400Cl88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.6474]
_cell_length_b [23.1858]
_cell_length_c [20.8429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [C50Cl11]
_chemical_formula_sum '[C400 Cl88]'
_cell_volume [7180.5884]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0001 0.0561 0.9710 1
C C1 4 0.0014 0.3154 0.3499 1
C C2 4 0.0124 0.4760 0.1021 1
C C3 4 0.0136 0.0911 0.7013 1
C C4 4 0.0140 0.0098 0.8622 1
C C5 4 0.0150 0.4648 0.3904 1
C C6 4 0.0153 0.0201 0.7960 1
C C7 4 0.0175 0.4968 0.6691 1
C C8 4 0.0176 0.2996 0.1529 1
C C9 4 0.0179 0.4077 0.4136 1
C C10 4 0.0251 0.0565 0.9068 1
C C11 4 0.0287 0.1573 0.9353 1
C C12 4 0.0305 0.0768 0.7758 1
C C13 4 0.0399 0.1116 0.8871 1
C C14 4 0.0400 0.2549 0.2667 1
C C15 4 0.0411 0.4556 0.8000 1
C C16 4 0.0427 0.1849 0.8006 1
C C17 4 0.0443 0.1226 0.8221 1
C C18 4 0.0502 0.3782 0.0856 1
C C19 4 0.0547 0.2540 0.2014 1
C C20 4 0.0685 0.3214 0.1107 1
C C21 4 0.0759 0.2925 0.4030 1
C C22 4 0.0830 0.4422 0.8745 1
C C23 4 0.0898 0.4986 0.9120 1
C C24 4 0.0898 0.4574 0.6981 1
C C25 4 0.0945 0.3875 0.4604 1
C C26 4 0.0968 0.4358 0.7633 1
C C27 4 0.1044 0.4721 0.0927 1
C C28 4 0.1075 0.2287 0.3217 1
C C29 4 0.1187 0.3245 0.4685 1
C C30 4 0.1210 0.4139 0.0764 1
C C31 4 0.1261 0.2483 0.3884 1
C C32 4 0.1314 0.2261 0.1967 1
C C33 4 0.1556 0.2978 0.1149 1
C C34 4 0.1679 0.4509 0.6756 1
C C35 4 0.1719 0.4223 0.4778 1
C C36 4 0.1732 0.4788 0.4534 1
C C37 4 0.1749 0.4909 0.6223 1
C C38 4 0.1759 0.4104 0.8061 1
C C39 4 0.1771 0.4126 0.8795 1
C C40 4 0.1814 0.2473 0.1539 1
C C41 4 0.1836 0.1998 0.3140 1
C C42 4 0.1936 0.1964 0.2518 1
C C43 4 0.2067 0.3925 0.0838 1
C C44 4 0.2205 0.3273 0.4818 1
C C45 4 0.2225 0.2321 0.4310 1
C C46 4 0.2255 0.3317 0.1013 1
C C47 4 0.2456 0.4233 0.7186 1
C C48 4 0.2487 0.3851 0.4915 1
C C49 4 0.2507 0.4045 0.7851 1
C C50 4 0.2603 0.4982 0.9531 1
C C51 4 0.2616 0.4468 0.9170 1
C C52 4 0.2617 0.1995 0.3788 1
C C53 4 0.2629 0.4921 0.1201 1
C C54 4 0.2710 0.2875 0.4596 1
C C55 4 0.2717 0.2303 0.1804 1
C C56 4 0.2784 0.4343 0.0998 1
C C57 4 0.2841 0.1916 0.2418 1
C C58 4 0.3165 0.3119 0.1262 1
C C59 4 0.3310 0.4038 0.4865 1
C C60 4 0.3317 0.4240 0.7001 1
C C61 4 0.3379 0.4752 0.6574 1
C C62 4 0.3391 0.4325 0.9009 1
C C63 4 0.3395 0.2626 0.1680 1
C C64 4 0.3399 0.3959 0.8403 1
C C65 4 0.3399 0.4653 0.4731 1
C C66 4 0.3425 0.2284 0.3650 1
C C67 4 0.3562 0.3041 0.4541 1
C C68 4 0.3563 0.2171 0.3021 1
C C69 4 0.3675 0.4138 0.1183 1
C C70 4 0.3887 0.3608 0.4741 1
C C71 4 0.3914 0.3508 0.1204 1
C C72 4 0.3960 0.2709 0.4094 1
C C73 4 0.4016 0.0692 0.6827 1
C C74 4 0.4036 0.1094 0.7406 1
C C75 4 0.4153 0.4329 0.7600 1
C C76 4 0.4169 0.4664 0.9231 1
C C77 4 0.4171 0.1715 0.7244 1
C C78 4 0.4175 0.4224 0.8233 1
C C79 4 0.4191 0.4832 0.4604 1
C C80 4 0.4210 0.0915 0.8040 1
C C81 4 0.4240 0.4986 0.6785 1
C C82 4 0.4278 0.2436 0.2873 1
C C83 4 0.4333 0.2532 0.2166 1
C C84 4 0.4376 0.1080 0.6398 1
C C85 4 0.4387 0.4460 0.1590 1
C C86 4 0.4401 0.0292 0.8236 1
C C87 4 0.4520 0.1645 0.6650 1
C C88 4 0.4531 0.1313 0.8642 1
C C89 4 0.4628 0.0170 0.7068 1
C C90 4 0.4722 0.2938 0.3953 1
C C91 4 0.4734 0.3495 0.1828 1
C C92 4 0.4756 0.0032 0.2739 1
C C93 4 0.4803 0.4538 0.8827 1
C C94 4 0.4820 0.4727 0.7434 1
C C95 4 0.4832 0.2033 0.7828 1
C C96 4 0.4855 0.3768 0.4837 1
C C97 4 0.4859 0.0866 0.6003 1
C C98 4 0.4870 0.2797 0.3342 1
C C99 4 0.4900 0.3065 0.2273 1
Cl Cl100 4 0.0088 0.3955 0.9022 1
Cl Cl101 4 0.0349 0.1427 0.0712 1
Cl Cl102 4 0.0743 0.0919 0.4291 1
Cl Cl103 4 0.0784 0.0673 0.2347 1
Cl Cl104 4 0.0882 0.2945 0.5391 1
Cl Cl105 4 0.0920 0.0262 0.0391 1
Cl Cl106 4 0.1176 0.0835 0.6804 1
Cl Cl107 4 0.1394 0.1859 0.9811 1
Cl Cl108 4 0.1568 0.2125 0.8182 1
Cl Cl109 4 0.1882 0.3419 0.9173 1
Cl Cl110 4 0.2251 0.1887 0.5037 1
Cl Cl111 4 0.2885 0.0438 0.6358 1
Cl Cl112 4 0.2971 0.1267 0.4046 1
Cl Cl113 4 0.3082 0.2096 0.6981 1
Cl Cl114 4 0.3083 0.1178 0.2238 1
Cl Cl115 4 0.3379 0.0027 0.3330 1
Cl Cl116 4 0.3396 0.3553 0.6578 1
Cl Cl117 4 0.3618 0.1541 0.8958 1
Cl Cl118 4 0.3641 0.3193 0.8591 1
Cl Cl119 4 0.4204 0.3304 0.0442 1
Cl Cl120 4 0.4347 0.0176 0.0331 1
Cl Cl121 4 0.4889 0.1935 0.1875 1
] | 1.684 | 0.214 | 0.4179 | 0.1639 |
MP | K2Si(S2O7)3 | data_[K8Si4S24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2805]
_cell_length_b [9.6002]
_cell_length_c [19.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Si(S2O7)3]
_chemical_formula_sum '[K8 Si4 S24 O84]'
_cell_volume [1813.9421]
_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 0.2018 0.0098 0.1385 1
K K1 4 0.2217 0.0019 0.8147 1
Si Si2 4 0.2696 0.0012 0.5027 1
S S3 4 0.0537 0.2163 0.3814 1
S S4 4 0.1196 0.7139 0.4472 1
S S5 4 0.1938 0.0339 0.3307 1
S S6 4 0.3295 0.0786 0.6706 1
S S7 4 0.4124 0.7228 0.5703 1
S S8 4 0.4549 0.2422 0.6035 1
O O9 4 0.0530 0.6840 0.3638 1
O O10 4 0.0661 0.6469 0.4905 1
O O11 4 0.0678 0.5468 0.7866 1
O O12 4 0.0719 0.1381 0.9002 1
O O13 4 0.0853 0.6647 0.1728 1
O O14 4 0.1302 0.1269 0.4561 1
O O15 4 0.1363 0.6310 0.9653 1
O O16 4 0.1488 0.1942 0.3407 1
O O17 4 0.2447 0.1872 0.6735 1
O O18 4 0.2550 0.0124 0.5879 1
O O19 4 0.2788 0.0571 0.2983 1
O O20 4 0.2823 0.6602 0.4834 1
O O21 4 0.2845 0.5129 0.9173 1
O O22 4 0.3542 0.1494 0.0842 1
O O23 4 0.3761 0.6990 0.6285 1
O O24 4 0.3881 0.5239 0.2325 1
O O25 4 0.4007 0.1331 0.5374 1
O O26 4 0.4035 0.7234 0.3700 1
O O27 4 0.4092 0.6232 0.0505 1
O O28 4 0.4658 0.1590 0.9212 1
O O29 4 0.4704 0.1502 0.6784 1
] | 5.354 | 0.0 | 0.6903 | 0.0 |
MP | LiMn2O4 | data_[Li18Mn36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7063]
_cell_length_b [13.1042]
_cell_length_c [13.2009]
_cell_angle_alpha [83.6715]
_cell_angle_beta [70.7645]
_cell_angle_gamma [70.6026]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2O4]
_chemical_formula_sum '[Li18 Mn36 O72]'
_cell_volume [1341.2826]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1191 0.5842 0.4139 1
Li Li1 1 0.1196 0.9176 0.0852 1
Li Li2 1 0.1265 0.2497 0.7505 1
Li Li3 1 0.2015 0.4171 0.9139 1
Li Li4 1 0.2047 0.0868 0.2508 1
Li Li5 1 0.2096 0.7504 0.5809 1
Li Li6 1 0.4564 0.5868 0.7507 1
Li Li7 1 0.4576 0.2505 0.0795 1
Li Li8 1 0.4673 0.9173 0.4147 1
Li Li9 1 0.5310 0.0837 0.5864 1
Li Li10 1 0.5391 0.7494 0.9188 1
Li Li11 1 0.5433 0.4141 0.2498 1
Li Li12 1 0.7916 0.2498 0.4198 1
Li Li13 1 0.7925 0.9143 0.7496 1
Li Li14 1 0.7978 0.5836 0.0859 1
Li Li15 1 0.8722 0.7490 0.2512 1
Li Li16 1 0.8769 0.4166 0.5864 1
Li Li17 1 0.8819 0.0844 0.9131 1
Mn Mn18 1 0.0062 0.3311 0.1647 1
Mn Mn19 1 0.1588 0.6660 0.0041 1
Mn Mn20 1 0.1609 0.3312 0.3360 1
Mn Mn21 1 0.1628 0.1659 0.9955 1
Mn Mn22 1 0.1633 0.4978 0.1645 1
Mn Mn23 1 0.1639 0.8343 0.3309 1
Mn Mn24 1 0.1641 0.5025 0.6672 1
Mn Mn25 1 0.1697 0.8313 0.8349 1
Mn Mn26 1 0.1703 0.1657 0.5052 1
Mn Mn27 1 0.1716 0.9977 0.6656 1
Mn Mn28 1 0.3269 0.6679 0.1683 1
Mn Mn29 1 0.3271 0.3333 0.5047 1
Mn Mn30 1 0.3286 0.9977 0.8347 1
Mn Mn31 1 0.4914 0.1689 0.8306 1
Mn Mn32 1 0.4920 0.3338 0.6695 1
Mn Mn33 1 0.4979 0.0005 0.9988 1
Mn Mn34 1 0.4981 0.8307 0.6663 1
Mn Mn35 1 0.4982 0.1693 0.3335 1
Mn Mn36 1 0.4992 0.4994 0.0006 1
Mn Mn37 1 0.5021 0.5002 0.4996 1
Mn Mn38 1 0.5055 0.8334 0.1691 1
Mn Mn39 1 0.5085 0.6681 0.3307 1
Mn Mn40 1 0.6663 0.0027 0.1663 1
Mn Mn41 1 0.6689 0.3343 0.8312 1
Mn Mn42 1 0.6741 0.6656 0.4972 1
Mn Mn43 1 0.8267 0.0022 0.3344 1
Mn Mn44 1 0.8278 0.8351 0.4968 1
Mn Mn45 1 0.8325 0.1688 0.1657 1
Mn Mn46 1 0.8332 0.6689 0.6660 1
Mn Mn47 1 0.8340 0.8337 0.0032 1
Mn Mn48 1 0.8353 0.5020 0.8340 1
Mn Mn49 1 0.8354 0.1679 0.6684 1
Mn Mn50 1 0.8390 0.4978 0.3358 1
Mn Mn51 1 0.8413 0.3345 0.9948 1
Mn Mn52 1 0.9967 0.6691 0.8340 1
Mn Mn53 1 0.9996 0.9997 0.5007 1
O O54 1 0.0539 0.9939 0.3410 1
O O55 1 0.0552 0.8410 0.4900 1
O O56 1 0.0632 0.5106 0.8240 1
O O57 1 0.0640 0.8238 0.0010 1
O O58 1 0.0680 0.3224 0.9962 1
O O59 1 0.0761 0.4889 0.3229 1
O O60 1 0.0852 0.6555 0.6739 1
O O61 1 0.0870 0.1764 0.1502 1
O O62 1 0.0892 0.6548 0.1581 1
O O63 1 0.0972 0.1545 0.6587 1
O O64 1 0.1100 0.3227 0.5063 1
O O65 1 0.1117 0.9891 0.8237 1
O O66 1 0.2332 0.3435 0.1671 1
O O67 1 0.2338 0.5101 0.0105 1
O O68 1 0.2350 0.6763 0.8493 1
O O69 1 0.2370 0.1764 0.3504 1
O O70 1 0.2438 0.0093 0.5111 1
O O71 1 0.2447 0.8435 0.6721 1
O O72 1 0.2450 0.1530 0.8422 1
O O73 1 0.2462 0.0093 0.9891 1
O O74 1 0.2464 0.4894 0.5131 1
O O75 1 0.2532 0.6772 0.3222 1
O O76 1 0.2640 0.3427 0.6615 1
O O77 1 0.2791 0.8312 0.1720 1
O O78 1 0.3862 0.6594 0.0116 1
O O79 1 0.3886 0.5039 0.1588 1
O O80 1 0.3952 0.1758 0.4960 1
O O81 1 0.3970 0.9893 0.6770 1
O O82 1 0.3977 0.1594 0.9881 1
O O83 1 0.3993 0.4934 0.6597 1
O O84 1 0.4004 0.3262 0.3493 1
O O85 1 0.4094 0.8427 0.8279 1
O O86 1 0.4246 0.3286 0.8225 1
O O87 1 0.4263 0.8273 0.3220 1
O O88 1 0.4484 0.9932 0.1591 1
O O89 1 0.4539 0.6589 0.4891 1
O O90 1 0.5475 0.0060 0.8404 1
O O91 1 0.5495 0.3408 0.5108 1
O O92 1 0.5715 0.1788 0.6752 1
O O93 1 0.5729 0.6783 0.1747 1
O O94 1 0.5853 0.1561 0.1729 1
O O95 1 0.5871 0.6752 0.6517 1
O O96 1 0.5987 0.8409 0.0108 1
O O97 1 0.6005 0.0113 0.3236 1
O O98 1 0.6057 0.5056 0.3410 1
O O99 1 0.6065 0.8236 0.5031 1
O O100 1 0.6090 0.4943 0.8412 1
O O101 1 0.6122 0.3408 0.9902 1
O O102 1 0.7179 0.3306 0.6721 1
O O103 1 0.7330 0.8430 0.1606 1
O O104 1 0.7444 0.1770 0.8225 1
O O105 1 0.7514 0.9898 0.0123 1
O O106 1 0.7546 0.9917 0.4888 1
O O107 1 0.7553 0.5095 0.4899 1
O O108 1 0.7563 0.1582 0.3236 1
O O109 1 0.7569 0.8259 0.6516 1
O O110 1 0.7586 0.6532 0.3434 1
O O111 1 0.7609 0.6573 0.8244 1
O O112 1 0.7647 0.4908 0.9882 1
O O113 1 0.7728 0.3268 0.1514 1
O O114 1 0.8851 0.0079 0.1766 1
O O115 1 0.8894 0.6764 0.5054 1
O O116 1 0.8999 0.8469 0.3416 1
O O117 1 0.9082 0.3462 0.8401 1
O O118 1 0.9165 0.8257 0.8495 1
O O119 1 0.9226 0.3432 0.3335 1
O O120 1 0.9278 0.1757 0.0053 1
O O121 1 0.9296 0.5081 0.6765 1
O O122 1 0.9324 0.6761 0.9960 1
O O123 1 0.9343 0.4893 0.1777 1
O O124 1 0.9421 0.1592 0.5115 1
O O125 1 0.9455 0.0053 0.6593 1
] | 0.349 | 0.02 | 0.1609 | 0.0264 |
MP | CoH20PtC4(NO3)4 | data_[Co2H40Pt2C8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [I222]
_cell_length_a [7.1592]
_cell_length_b [7.4633]
_cell_length_c [15.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [CoH20PtC4(NO3)4]
_chemical_formula_sum '[Co2 H40 Pt2 C8 N8 O24]'
_cell_volume [810.1921]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5000 1
H H1 8 0.0014 0.3540 0.4461 1
H H2 8 0.0264 0.1474 0.1547 1
H H3 8 0.1084 0.2824 0.9061 1
H H4 8 0.1100 0.4956 0.3162 1
H H5 8 0.1206 0.2879 0.0839 1
Pt Pt6 2 0.0000 0.0000 0.0000 1
C C7 8 0.1100 0.0023 0.3186 1
N N8 8 0.0093 0.7971 0.9071 1
O O9 8 0.1888 0.0044 0.2447 1
O O10 8 0.1904 0.0041 0.3940 1
O O11 4 0.0000 0.2776 0.5000 1
O O12 4 0.0000 0.5000 0.3564 1
] | 3.026 | 0.048 | 0.5503 | 0.0526 |
MP | Sr3Se2(ClO3)2 | data_[Sr6Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.3851]
_cell_length_b [5.6385]
_cell_length_c [6.7866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sr3Se2(ClO3)2]
_chemical_formula_sum '[Sr6 Se4 Cl4 O12]'
_cell_volume [509.1593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2124 0.4989 0.2121 1
Sr Sr1 2 0.0000 0.9827 0.0000 1
Se Se2 4 0.0965 0.4982 0.7351 1
Cl Cl3 4 0.1607 0.9997 0.3753 1
O O4 4 0.0273 0.5029 0.2283 1
O O5 4 0.1422 0.2624 0.8852 1
O O6 4 0.1431 0.7349 0.8847 1
] | 4.289 | 0.0 | 0.635 | 0.0 |
MP | FeHg2C6S2(NO2)2 | data_[Fe8Hg16C48S16N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [14.7195]
_cell_length_b [14.7195]
_cell_length_c [14.4235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [FeHg2C6S2(NO2)2]
_chemical_formula_sum '[Fe8 Hg16 C48 S16 N16 O32]'
_cell_volume [3125.0523]
_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
[
Fe Fe0 8 0.0000 0.0000 0.3037 1
Hg Hg1 16 0.0430 0.3936 0.0958 1
C C2 16 0.0420 0.3994 0.8610 1
C C3 16 0.0514 0.8744 0.7090 1
C C4 16 0.1778 0.1816 0.0117 1
S S5 16 0.0697 0.3097 0.2528 1
N N6 16 0.1693 0.2608 0.0211 1
O O7 16 0.0628 0.3509 0.8026 1
O O8 16 0.0789 0.3020 0.5302 1
] | 1.555 | 0.511 | 0.4011 | 0.3 |
MP | Cs2Te3 | data_[Cs8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.7045]
_cell_length_b [12.4833]
_cell_length_c [8.7592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2Te3]
_chemical_formula_sum '[Cs8 Te12]'
_cell_volume [951.7703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0913 0.3673 1
Cs Cs1 4 0.0000 0.4165 0.1551 1
Te Te2 8 0.2499 0.3326 0.5029 1
Te Te3 4 0.0000 0.2191 0.8108 1
] | 0.526 | 0.0 | 0.212 | 0.0 |
MP | PrMnGeO5 | data_[Pr2Mn2Ge2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7269]
_cell_length_b [5.7975]
_cell_length_c [7.0471]
_cell_angle_alpha [106.2911]
_cell_angle_beta [99.3160]
_cell_angle_gamma [107.2138]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrMnGeO5]
_chemical_formula_sum '[Pr2 Mn2 Ge2 O10]'
_cell_volume [206.7272]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3502 0.1884 0.7206 1
Mn Mn1 1 0.0000 0.5000 0.0000 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Ge Ge3 2 0.3039 0.1638 0.2335 1
O O4 2 0.0622 0.1690 0.3664 1
O O5 2 0.0652 0.4140 0.7381 1
O O6 2 0.2707 0.8520 0.0764 1
O O7 2 0.3243 0.3690 0.0899 1
O O8 2 0.4237 0.7587 0.5603 1
] | 1.961 | 0.0 | 0.4508 | 0.0 |
MP | LaVI5O16 | data_[La4V4I20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5922]
_cell_length_b [18.3694]
_cell_length_c [12.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaVI5O16]
_chemical_formula_sum '[La4 V4 I20 O64]'
_cell_volume [1474.4794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0079 0.7334 0.2583 1
V V1 4 0.4991 0.0010 0.7685 1
I I2 4 0.0217 0.0048 0.2411 1
I I3 4 0.1247 0.1296 0.5521 1
I I4 4 0.3126 0.6748 0.6014 1
I I5 4 0.3457 0.1639 0.0661 1
I I6 4 0.4612 0.6240 0.0635 1
O O7 4 0.0050 0.5946 0.2086 1
O O8 4 0.0494 0.6763 0.4512 1
O O9 4 0.0982 0.5514 0.8778 1
O O10 4 0.1740 0.1613 0.8939 1
O O11 4 0.1995 0.1965 0.4757 1
O O12 4 0.2165 0.1833 0.6938 1
O O13 4 0.2518 0.6941 0.9765 1
O O14 4 0.2603 0.7213 0.7078 1
O O15 4 0.2812 0.5782 0.6325 1
O O16 4 0.3095 0.0230 0.2986 1
O O17 4 0.3160 0.0649 0.0838 1
O O18 4 0.3174 0.0172 0.8023 1
O O19 4 0.3497 0.1866 0.3126 1
O O20 4 0.3504 0.5881 0.1513 1
O O21 4 0.3602 0.0707 0.6123 1
O O22 4 0.3949 0.6679 0.4133 1
] | 2.363 | 0.0 | 0.4926 | 0.0 |
MP | Na2GdTa5O15 | data_[Na4Gd2Ta10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.6121]
_cell_length_b [12.6121]
_cell_length_c [3.9243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Na2GdTa5O15]
_chemical_formula_sum '[Na4 Gd2 Ta10 O30]'
_cell_volume [624.2277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1715 0.3285 0.5000 1
Gd Gd1 2 0.0000 0.0000 0.5000 1
Ta Ta2 8 0.0785 0.7879 0.0000 1
Ta Ta3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0013 0.3416 0.0000 1
O O5 8 0.0582 0.1313 0.0000 1
O O6 8 0.0806 0.8099 0.5000 1
O O7 4 0.2228 0.7228 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 2.266 | 0.031 | 0.4831 | 0.0374 |
MP | Na5SbO5 | data_[Na10Sb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9168]
_cell_length_b [4.4698]
_cell_length_c [6.4894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5SbO5]
_chemical_formula_sum '[Na10 Sb2 O10]'
_cell_volume [299.9722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1785 0.5000 0.8602 1
Na Na1 4 0.1980 0.5000 0.3237 1
Na Na2 2 0.0000 0.0000 0.5000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 4 0.1319 0.0000 0.8440 1
O O5 4 0.1436 0.0000 0.2924 1
O O6 2 0.0000 0.5000 0.0000 1
] | 1.626 | 0.001 | 0.4105 | 0.0024 |
MP | Li4Ti2Fe5O12 | data_[Li8Ti4Fe10O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1122]
_cell_length_b [9.2140]
_cell_length_c [9.9695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Ti2Fe5O12]
_chemical_formula_sum '[Li8 Ti4 Fe10 O24]'
_cell_volume [460.2512]
_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 0.0039 0.4213 0.2539 1
Li Li1 2 0.2438 0.5809 0.5004 1
Li Li2 2 0.4931 0.4200 0.7415 1
Li Li3 2 0.4978 0.5862 0.2545 1
Ti Ti4 2 0.2411 0.2455 0.4869 1
Ti Ti5 2 0.2421 0.7491 0.9873 1
Fe Fe6 2 0.0033 0.7523 0.2505 1
Fe Fe7 2 0.2333 0.0772 0.0040 1
Fe Fe8 2 0.2480 0.9221 0.4946 1
Fe Fe9 2 0.2497 0.4220 0.9924 1
Fe Fe10 2 0.4964 0.7414 0.7474 1
O O11 2 0.1163 0.7662 0.6152 1
O O12 2 0.1189 0.2613 0.1155 1
O O13 2 0.1233 0.3910 0.6191 1
O O14 2 0.1364 0.0924 0.6145 1
O O15 2 0.1395 0.6010 0.1290 1
O O16 2 0.1514 0.8956 0.1211 1
O O17 2 0.3600 0.9015 0.8822 1
O O18 2 0.3634 0.2430 0.8770 1
O O19 2 0.3684 0.5922 0.8878 1
O O20 2 0.3723 0.7606 0.3818 1
O O21 2 0.3751 0.0890 0.3919 1
O O22 2 0.3780 0.4027 0.3866 1
] | 1.521 | 0.05 | 0.3965 | 0.0544 |
MP | K2NaCo(NO2)6 | data_[K8Na4Co4N24O48]
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
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3]
_cell_length_a [10.2960]
_cell_length_b [10.2960]
_cell_length_c [10.2960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [202]
_chemical_formula_structural [K2NaCo(NO2)6]
_chemical_formula_sum '[K8 Na4 Co4 N24 O48]'
_cell_volume [1091.4525]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
N N3 24 0.0000 0.0000 0.1936 1
O O4 48 0.0000 0.2449 0.3951 1
] | 2.483 | 0.1 | 0.504 | 0.0929 |
MP | K3ClO | data_[K3Cl1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2311]
_cell_length_b [5.2244]
_cell_length_c [5.2338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K3ClO]
_chemical_formula_sum '[K3 Cl1 O1]'
_cell_volume [143.0296]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0325 0.5000 0.9980 1
K K1 1 0.5001 0.0000 0.9582 1
K K2 1 0.9691 0.0000 0.4833 1
Cl Cl3 1 0.4983 0.5000 0.5031 1
O O4 1 0.0001 0.0000 0.9852 1
] | 0.99 | 0.018 | 0.3131 | 0.0243 |
MP | Na5Fe2P2(CO7)2 | data_[Na10Fe4P4C4O28]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4403]
_cell_length_b [8.4401]
_cell_length_c [9.0194]
_cell_angle_alpha [89.9639]
_cell_angle_beta [89.2821]
_cell_angle_gamma [76.8049]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5Fe2P2(CO7)2]
_chemical_formula_sum '[Na10 Fe4 P4 C4 O28]'
_cell_volume [625.5016]
_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 0.1228 0.8613 0.2643 1
Na Na1 2 0.2422 0.4927 0.0791 1
Na Na2 2 0.2437 0.0212 0.9164 1
Na Na3 2 0.3801 0.6156 0.7400 1
Na Na4 2 0.3888 0.1178 0.2669 1
Fe Fe5 2 0.0175 0.2399 0.3559 1
Fe Fe6 2 0.4781 0.2667 0.6580 1
P P7 2 0.2280 0.5222 0.4201 1
P P8 2 0.2680 0.9765 0.5820 1
C C9 2 0.0106 0.7481 0.9264 1
C C10 2 0.4834 0.7609 0.0525 1
O O11 2 0.0285 0.7433 0.0662 1
O O12 2 0.0820 0.6705 0.4570 1
O O13 2 0.1086 0.6499 0.8357 1
O O14 2 0.1098 0.1481 0.1370 1
O O15 2 0.1297 0.9234 0.6732 1
O O16 2 0.1675 0.3905 0.3279 1
O O17 2 0.1973 0.0555 0.4325 1
O O18 2 0.3059 0.4537 0.5648 1
O O19 2 0.3323 0.0968 0.6809 1
O O20 2 0.3448 0.5853 0.3122 1
O O21 2 0.3876 0.8668 0.1385 1
O O22 2 0.4078 0.8263 0.5481 1
O O23 2 0.4099 0.3561 0.8868 1
O O24 2 0.4728 0.7740 0.9098 1
] | 1.291 | 0.009 | 0.3633 | 0.014 |
MP | CdBr2 | data_[Cd3Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0773]
_cell_length_b [4.0773]
_cell_length_c [20.5601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdBr2]
_chemical_formula_sum '[Cd3 Br6]'
_cell_volume [296.0135]
_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
[
Cd Cd0 3 0.0000 0.0000 0.0000 1
Br Br1 6 0.0000 0.0000 0.2571 1
] | 2.88 | 0.0 | 0.5386 | 0.0 |
MP | K2La6OsI12 | data_[K4La12Os2I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0907]
_cell_length_b [19.6485]
_cell_length_c [10.0619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2La6OsI12]
_chemical_formula_sum '[K4 La12 Os2 I24]'
_cell_volume [1894.7022]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4267 0.1924 0.5882 1
La La1 4 0.0075 0.0442 0.7367 1
La La2 4 0.0226 0.1447 0.0978 1
La La3 4 0.2925 0.5133 0.5933 1
Os Os4 2 0.0000 0.0000 0.0000 1
I I5 4 0.0252 0.1035 0.4162 1
I I6 4 0.0808 0.2056 0.8134 1
I I7 4 0.3085 0.6776 0.5198 1
I I8 4 0.3229 0.5660 0.9056 1
I I9 4 0.3479 0.0315 0.7996 1
I I10 4 0.3637 0.1447 0.2200 1
] | 0.171 | 0.006 | 0.0964 | 0.0101 |
MP | Li3Mn(CO3)3 | data_[Li12Mn4C12O36]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.1490]
_cell_length_b [9.4947]
_cell_length_c [7.2625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Li3Mn(CO3)3]
_chemical_formula_sum '[Li12 Mn4 C12 O36]'
_cell_volume [699.8283]
_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 0.0000 0.0906 1
Li Li1 4 0.2500 0.2202 0.9737 1
Li Li2 4 0.2500 0.4813 0.8734 1
Mn Mn3 4 0.2500 0.2888 0.4379 1
C C4 8 0.0162 0.1965 0.3536 1
C C5 4 0.2500 0.0084 0.7338 1
O O6 8 0.0585 0.3072 0.4491 1
O O7 8 0.1058 0.3279 0.8432 1
O O8 8 0.1078 0.1226 0.2763 1
O O9 4 0.2500 0.0128 0.9170 1
O O10 4 0.2500 0.1207 0.6379 1
O O11 4 0.2500 0.3842 0.1623 1
] | 0.725 | 0.059 | 0.2599 | 0.0618 |
MP | S | data_[S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.6440]
_cell_length_b [6.6775]
_cell_length_c [22.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S]
_chemical_formula_sum '[S56]'
_cell_volume [1853.5565]
_cell_formula_units_Z [56]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0180 0.7488 0.6640 1
S S1 4 0.0442 0.6862 0.9269 1
S S2 4 0.0584 0.1314 0.4418 1
S S3 4 0.0997 0.2452 0.3195 1
S S4 4 0.2005 0.7311 0.4806 1
S S5 4 0.2193 0.6927 0.9040 1
S S6 4 0.2388 0.1252 0.4174 1
S S7 4 0.2582 0.0334 0.1783 1
S S8 4 0.2807 0.1491 0.6888 1
S S9 4 0.3029 0.0844 0.7865 1
S S10 4 0.3951 0.5878 0.7153 1
S S11 4 0.4435 0.0083 0.3827 1
S S12 4 0.4593 0.1733 0.8862 1
S S13 4 0.4836 0.1036 0.6509 1
] | 2.573 | 0.03 | 0.5122 | 0.0364 |
MP | BaCa3Zr16(PO4)24 | data_[Ba1Ca3Zr16P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9357]
_cell_length_b [15.6862]
_cell_length_c [16.2989]
_cell_angle_alpha [101.9572]
_cell_angle_beta [89.9997]
_cell_angle_gamma [106.5478]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCa3Zr16(PO4)24]
_chemical_formula_sum '[Ba1 Ca3 Zr16 P24 O96]'
_cell_volume [2138.1829]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Ca Ca1 2 0.2500 0.0002 0.2502 1
Ca Ca2 1 0.0000 0.5000 0.5000 1
Zr Zr3 2 0.0368 0.5751 0.3152 1
Zr Zr4 2 0.0901 0.6800 0.0508 1
Zr Zr5 2 0.1599 0.8201 0.6996 1
Zr Zr6 2 0.2126 0.9254 0.4366 1
Zr Zr7 2 0.2873 0.0734 0.0636 1
Zr Zr8 2 0.3396 0.1795 0.8003 1
Zr Zr9 2 0.4101 0.3201 0.4496 1
Zr Zr10 2 0.4621 0.4242 0.1895 1
P P11 2 0.0007 0.2271 0.7425 1
P P12 2 0.0909 0.9845 0.8633 1
P P13 2 0.0992 0.1216 0.4317 1
P P14 2 0.1499 0.3783 0.3189 1
P P15 2 0.1562 0.5164 0.8848 1
P P16 2 0.2465 0.2705 0.0086 1
P P17 2 0.2507 0.7272 0.4928 1
P P18 2 0.3406 0.4844 0.6123 1
P P19 2 0.3482 0.6225 0.1847 1
P P20 2 0.4010 0.8782 0.0683 1
P P21 2 0.4091 0.0155 0.6368 1
P P22 2 0.4994 0.7737 0.7571 1
O O23 2 0.0039 0.1315 0.3576 1
O O24 2 0.0043 0.6964 0.3032 1
O O25 2 0.0088 0.9040 0.4971 1
O O26 2 0.0210 0.2897 0.2821 1
O O27 2 0.0663 0.7571 0.1705 1
O O28 2 0.0740 0.4559 0.3526 1
O O29 2 0.0772 0.2740 1.0000 1
O O30 2 0.0911 0.0365 0.1425 1
O O31 2 0.0919 0.4967 0.7927 1
O O32 2 0.0944 0.4319 0.9232 1
O O33 2 0.1026 0.8669 0.3092 1
O O34 2 0.1116 0.5983 0.9363 1
O O35 2 0.1358 0.9016 0.8138 1
O O36 2 0.1476 0.6333 0.4412 1
O O37 2 0.1513 0.0026 0.9563 1
O O38 2 0.1588 0.4632 0.6068 1
O O39 2 0.1591 0.0693 0.8266 1
O O40 2 0.1709 0.2248 0.7497 1
O O41 2 0.1756 0.0439 0.3979 1
O O42 2 0.1837 0.7428 0.5796 1
O O43 2 0.2286 0.2101 0.4682 1
O O44 2 0.2388 0.5990 0.2552 1
O O45 2 0.2450 0.8039 0.4470 1
O O46 2 0.2459 0.3682 0.3927 1
O O47 2 0.2507 0.1922 0.0518 1
O O48 2 0.2558 0.6303 0.1079 1
O O49 2 0.2572 0.4038 0.2479 1
O O50 2 0.2714 0.7896 0.0320 1
O O51 2 0.3172 0.2590 0.9222 1
O O52 2 0.3242 0.9555 0.1023 1
O O53 2 0.3290 0.7755 0.7505 1
O O54 2 0.3373 0.5409 0.8844 1
O O55 2 0.3411 0.9308 0.6736 1
O O56 2 0.3455 0.3608 0.0665 1
O O57 2 0.3486 0.9972 0.5436 1
O O58 2 0.3642 0.0984 0.6861 1
O O59 2 0.3857 0.4014 0.5635 1
O O60 2 0.3973 0.1327 0.1908 1
O O61 2 0.4002 0.5026 0.7052 1
O O62 2 0.4087 0.9631 0.3575 1
O O63 2 0.4089 0.5694 0.5760 1
O O64 2 0.4211 0.7250 0.4993 1
O O65 2 0.4236 0.5439 0.1580 1
O O66 2 0.4336 0.2424 0.3298 1
O O67 2 0.4781 0.7114 0.2186 1
O O68 2 0.4916 0.0961 0.0029 1
O O69 2 0.4950 0.3027 0.1974 1
O O70 2 0.4963 0.8683 0.1423 1
] | 4.178 | 0.004 | 0.6285 | 0.0073 |
MP | LiFeF3 | data_[Li8Fe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0839]
_cell_length_b [8.3372]
_cell_length_c [5.8719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li8 Fe8 F24]'
_cell_volume [492.8304]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3197 0.5000 1
Li Li1 4 0.1549 0.5000 0.1299 1
Fe Fe2 4 0.0000 0.1572 0.0000 1
Fe Fe3 4 0.2463 0.0000 0.2826 1
F F4 8 0.1011 0.1708 0.3175 1
F F5 8 0.1180 0.3431 0.8737 1
F F6 4 0.1242 0.5000 0.4350 1
F F7 4 0.1546 0.0000 0.9170 1
] | 3.178 | 0.098 | 0.562 | 0.0914 |
MP | NaCaAlF6 | data_[Na3Ca3Al3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.0712]
_cell_length_b [9.0712]
_cell_length_c [5.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [NaCaAlF6]
_chemical_formula_sum '[Na3 Ca3 Al3 F18]'
_cell_volume [364.6293]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.7120 0.5000 1
Ca Ca1 3 0.0000 0.3705 0.0000 1
Al Al2 2 0.3333 0.6667 0.4976 1
Al Al3 1 0.0000 0.0000 0.0000 1
F F4 6 0.0849 0.1934 0.2000 1
F F5 6 0.1435 0.5883 0.2889 1
F F6 6 0.2228 0.4765 0.7051 1
] | 7.114 | 0.0 | 0.7624 | 0.0 |
MP | Cd3(InSe3)2 | data_[Cd9In6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.4846]
_cell_length_b [7.4846]
_cell_length_c [20.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Cd3(InSe3)2]
_chemical_formula_sum '[Cd9 In6 Se18]'
_cell_volume [1012.1210]
_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
[
Cd Cd0 9 0.0052 0.3143 0.8339 1
In In1 3 0.0000 0.0000 0.3336 1
In In2 3 0.0000 0.0000 0.9973 1
Se Se3 9 0.0114 0.3437 0.2962 1
Se Se4 3 0.0000 0.0000 0.1246 1
Se Se5 3 0.0000 0.0000 0.4608 1
Se Se6 3 0.0000 0.0000 0.7785 1
] | 1.087 | 0.018 | 0.3303 | 0.0243 |
MP | Zn3FeP3O14 | data_[Zn6Fe2P6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3969]
_cell_length_b [9.2531]
_cell_length_c [9.9140]
_cell_angle_alpha [71.0318]
_cell_angle_beta [79.0846]
_cell_angle_gamma [74.5508]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn3FeP3O14]
_chemical_formula_sum '[Zn6 Fe2 P6 O28]'
_cell_volume [531.4985]
_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
[
Zn Zn0 2 0.2092 0.8751 0.9832 1
Zn Zn1 2 0.4583 0.6623 0.2859 1
Zn Zn2 2 0.4863 0.0049 0.3007 1
Fe Fe3 2 0.0418 0.2554 0.3361 1
P P4 2 0.0270 0.9042 0.3114 1
P P5 2 0.2528 0.2237 0.0193 1
P P6 2 0.4970 0.2976 0.4149 1
O O7 2 0.0095 0.2186 0.5450 1
O O8 2 0.0129 0.5055 0.6823 1
O O9 2 0.1130 0.3178 0.1220 1
O O10 2 0.1189 0.1141 0.0029 1
O O11 2 0.1337 0.0276 0.3343 1
O O12 2 0.1883 0.0094 0.7559 1
O O13 2 0.1935 0.8194 0.2081 1
O O14 2 0.2720 0.7132 0.6654 1
O O15 2 0.2927 0.6354 0.9874 1
O O16 2 0.3173 0.3356 0.8738 1
O O17 2 0.3691 0.4686 0.3880 1
O O18 2 0.3785 0.2036 0.3608 1
O O19 2 0.4673 0.1171 0.0860 1
O O20 2 0.4989 0.2223 0.5818 1
] | 0.109 | 0.204 | 0.0688 | 0.1583 |
MP | Li4CrO5 | data_[Li8Cr2O10]
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 [P-1]
_cell_length_a [4.9946]
_cell_length_b [5.1159]
_cell_length_c [7.5657]
_cell_angle_alpha [106.3316]
_cell_angle_beta [102.9217]
_cell_angle_gamma [102.2418]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4CrO5]
_chemical_formula_sum '[Li8 Cr2 O10]'
_cell_volume [172.8322]
_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 0.2081 0.3916 0.9035 1
Li Li1 2 0.3175 0.6174 0.6102 1
Li Li2 2 0.4129 0.8112 0.2936 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.5000 0.0000 0.0000 1
Cr Cr5 2 0.0922 0.2501 0.2183 1
O O6 2 0.0542 0.5688 0.3401 1
O O7 2 0.1246 0.8027 0.0223 1
O O8 2 0.2153 0.9860 0.7545 1
O O9 2 0.3183 0.1811 0.4132 1
O O10 2 0.4131 0.3888 0.1581 1
] | 1.295 | 0.059 | 0.364 | 0.0618 |
MP | RbIO3 | data_[Rb3I3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.4754]
_cell_length_b [6.4754]
_cell_length_c [8.1848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [RbIO3]
_chemical_formula_sum '[Rb3 I3 O9]'
_cell_volume [297.2148]
_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
[
Rb Rb0 3 0.0000 0.0000 0.4915 1
I I1 3 0.0000 0.0000 0.0014 1
O O2 9 0.1881 0.3761 0.7718 1
] | 2.837 | 0.0 | 0.535 | 0.0 |
MP | Ba2NaTi2MnRe2Si8HO26F | data_[Ba8Na4Ti8Mn4Re8Si32H4O104F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [21.3440]
_cell_length_b [10.7670]
_cell_length_c [9.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ba2NaTi2MnRe2Si8HO26F]
_chemical_formula_sum '[Ba8 Na4 Ti8 Mn4 Re8 Si32 H4 O104 F4]'
_cell_volume [2258.3638]
_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 0.2500 0.4121 0.9724 1
Ba Ba1 4 0.2500 0.4666 0.4498 1
Na Na2 4 0.0000 0.0000 0.9539 1
Ti Ti3 8 0.1858 0.1887 0.6881 1
Mn Mn4 4 0.0000 0.0000 0.3218 1
Re Re5 8 0.0239 0.2301 0.6905 1
Si Si6 8 0.0981 0.2040 0.9947 1
Si Si7 8 0.1045 0.1828 0.3924 1
Si Si8 8 0.1182 0.3939 0.2120 1
Si Si9 8 0.1286 0.4777 0.6864 1
H H10 4 0.2500 0.1936 0.1118 1
O O11 8 0.0247 0.2077 0.0353 1
O O12 8 0.0372 0.1804 0.3131 1
O O13 8 0.0427 0.4065 0.2364 1
O O14 8 0.0602 0.4102 0.6793 1
O O15 8 0.0995 0.1828 0.5587 1
O O16 8 0.1000 0.2018 0.8284 1
O O17 8 0.1297 0.0731 0.0531 1
O O18 8 0.1332 0.3246 0.0630 1
O O19 8 0.1384 0.0534 0.3332 1
O O20 8 0.1446 0.3049 0.3405 1
O O21 8 0.1681 0.0088 0.7129 1
O O22 8 0.1829 0.3744 0.6742 1
O O23 4 0.2500 0.1685 0.5538 1
O O24 4 0.2500 0.1939 0.8250 1
F F25 4 0.0000 0.0000 0.5149 1
] | 0.238 | 0.241 | 0.1227 | 0.1786 |
MP | Na3AlF6 | data_[Na6Al2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5443]
_cell_length_b [5.8221]
_cell_length_c [8.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na3AlF6]
_chemical_formula_sum '[Na6 Al2 F12]'
_cell_volume [260.0421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2814 1
Na Na1 2 0.0000 0.0000 0.5000 1
Al Al2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2357 0.2179 0.0000 1
F F4 4 0.0000 0.0000 0.2262 1
] | 5.89 | 0.06 | 0.7144 | 0.0626 |
MP | GeH8N2OF6 | data_[Ge4H32N8O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
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 [Pnma]
_cell_length_a [8.9537]
_cell_length_b [9.4119]
_cell_length_c [7.4823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeH8N2OF6]
_chemical_formula_sum '[Ge4 H32 N8 O4 F24]'
_cell_volume [630.5444]
_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
[
Ge Ge0 4 0.1567 0.2500 0.9897 1
H H1 8 0.0603 0.5638 0.3406 1
H H2 8 0.0758 0.5628 0.6499 1
H H3 8 0.1090 0.1049 0.5604 1
H H4 4 0.1994 0.7500 0.0677 1
H H5 4 0.2493 0.2500 0.3674 1
N N6 8 0.0288 0.0238 0.5850 1
O O7 4 0.2107 0.2500 0.4903 1
F F8 8 0.0838 0.1139 0.1344 1
F F9 8 0.2421 0.1124 0.8466 1
F F10 4 0.0096 0.7500 0.1537 1
F F11 4 0.1647 0.7500 0.6279 1
] | 5.607 | 0.019 | 0.7019 | 0.0254 |
MP | Li2FeCO5 | data_[Li8Fe4C4O20]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.3409]
_cell_length_b [12.2923]
_cell_length_c [2.9145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2FeCO5]
_chemical_formula_sum '[Li8 Fe4 C4 O20]'
_cell_volume [334.6500]
_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 0.0076 0.7799 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Fe Fe3 4 0.2455 0.6133 0.5000 1
C C4 4 0.2290 0.3612 0.5000 1
O O5 4 0.1199 0.6422 0.0000 1
O O6 4 0.1258 0.0805 0.0000 1
O O7 4 0.1344 0.8610 0.5000 1
O O8 4 0.1551 0.4518 0.5000 1
O O9 4 0.1558 0.2703 0.5000 1
] | 0.033 | 0.075 | 0.0272 | 0.0745 |
MP | Rb3BP2 | data_[Rb12B4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6950]
_cell_length_b [9.3508]
_cell_length_c [9.4339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3BP2]
_chemical_formula_sum '[Rb12 B4 P8]'
_cell_volume [802.1689]
_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 0.2057 0.4491 0.9808 1
Rb Rb1 4 0.0000 0.1553 0.2500 1
B B2 4 0.0000 0.2170 0.7500 1
P P3 8 0.1229 0.2208 0.6468 1
] | 1.586 | 0.0 | 0.4052 | 0.0 |
MP | Dy2TeO6 | data_[Dy8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3213]
_cell_length_b [9.1330]
_cell_length_c [10.0222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Dy2TeO6]
_chemical_formula_sum '[Dy8 Te4 O24]'
_cell_volume [487.0720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0256 0.3968 0.0393 1
Dy Dy1 4 0.0350 0.2821 0.6350 1
Te Te2 4 0.0411 0.0053 0.1465 1
O O3 4 0.0797 0.6549 0.4752 1
O O4 4 0.1756 0.5495 0.2049 1
O O5 4 0.1820 0.8577 0.6788 1
O O6 4 0.1865 0.8590 0.2625 1
O O7 4 0.2263 0.3849 0.4362 1
O O8 4 0.2478 0.0869 0.5064 1
] | 3.007 | 0.0 | 0.5488 | 0.0 |
MP | LiTiAlO4 | data_[Li4Ti4Al4O16]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7681]
_cell_length_b [5.9299]
_cell_length_c [8.2770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiTiAlO4]
_chemical_formula_sum '[Li4 Ti4 Al4 O16]'
_cell_volume [283.1071]
_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 0.2500 0.8714 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0330 0.2619 1
O O4 8 0.2290 0.2500 0.4867 1
] | 2.498 | 0.046 | 0.5054 | 0.0509 |
MP | H5SeNO4 | data_[H15Se3N3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6741]
_cell_length_b [7.6125]
_cell_length_c [10.7836]
_cell_angle_alpha [69.3671]
_cell_angle_beta [77.7807]
_cell_angle_gamma [89.8879]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H5SeNO4]
_chemical_formula_sum '[H15 Se3 N3 O12]'
_cell_volume [349.8408]
_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
[
H H0 1 0.0678 0.9878 0.2965 1
H H1 1 0.1057 0.5154 0.0598 1
H H2 1 0.1492 0.4210 0.9377 1
H H3 1 0.1805 0.8663 0.6855 1
H H4 1 0.2465 0.7906 0.3250 1
H H5 1 0.2553 0.9197 0.4217 1
H H6 1 0.4351 0.0058 0.2559 1
H H7 1 0.4509 0.8716 0.0047 1
H H8 1 0.5649 0.2619 0.7440 1
H H9 1 0.7447 0.3414 0.5782 1
H H10 1 0.7541 0.1155 0.6751 1
H H11 1 0.8191 0.5514 0.3150 1
H H12 1 0.8508 0.3591 0.0623 1
H H13 1 0.8941 0.5758 0.9404 1
H H14 1 0.9323 0.2844 0.7032 1
Se Se15 1 0.3630 0.4094 0.3345 1
Se Se16 1 0.6374 0.7440 0.6655 1
Se Se17 1 0.9924 0.0010 0.9968 1
N N18 1 0.2509 0.9270 0.3249 1
N N19 1 0.7493 0.2519 0.6751 1
N N20 1 0.9999 0.4711 1.0000 1
O O21 1 0.0807 0.5240 0.3854 1
O O22 1 0.1805 0.1874 0.8719 1
O O23 1 0.2320 0.8329 0.0600 1
O O24 1 0.3175 0.3463 0.2076 1
O O25 1 0.3449 0.8484 0.7386 1
O O26 1 0.4487 0.2405 0.4626 1
O O27 1 0.5516 0.7031 0.5374 1
O O28 1 0.6550 0.5865 0.2616 1
O O29 1 0.6830 0.5539 0.7923 1
O O30 1 0.7657 0.8946 0.9398 1
O O31 1 0.8261 0.0567 0.1284 1
O O32 1 0.9192 0.9089 0.6146 1
] | 3.489 | 0.156 | 0.5844 | 0.1299 |
MP | CuBr4(NO)2 | data_[Cu2Br8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.8835]
_cell_length_b [7.8835]
_cell_length_c [7.8917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CuBr4(NO)2]
_chemical_formula_sum '[Cu2 Br8 N4 O4]'
_cell_volume [490.4740]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Br Br1 8 0.2060 0.2060 0.0000 1
N N2 4 0.0000 0.5000 0.2500 1
O O3 4 0.0000 0.0000 0.4219 1
] | 0.199 | 1.333 | 0.1078 | 0.5332 |
MP | RbVH6SeO9 | data_[Rb2V2H12Se2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
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 [P2_1]
_cell_length_a [6.4739]
_cell_length_b [10.2309]
_cell_length_c [6.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbVH6SeO9]
_chemical_formula_sum '[Rb2 V2 H12 Se2 O18]'
_cell_volume [433.3781]
_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 0.3138 0.1520 0.8197 1
V V1 2 0.3787 0.4978 0.6046 1
H H2 2 0.0209 0.3585 0.2991 1
H H3 2 0.1384 0.8518 0.9245 1
H H4 2 0.1883 0.5751 0.1830 1
H H5 2 0.2238 0.7045 0.3089 1
H H6 2 0.3140 0.7603 0.7282 1
H H7 2 0.4731 0.2598 0.3465 1
Se Se8 2 0.0770 0.9986 0.2683 1
O O9 2 0.0193 0.0853 0.0566 1
O O10 2 0.0518 0.8398 0.2195 1
O O11 2 0.0717 0.5511 0.5832 1
O O12 2 0.1357 0.8632 0.7831 1
O O13 2 0.2851 0.6153 0.3103 1
O O14 2 0.3132 0.3617 0.4595 1
O O15 2 0.3308 0.0340 0.4311 1
O O16 2 0.4366 0.7049 0.7137 1
O O17 2 0.4611 0.4423 0.8421 1
] | 2.724 | 0.02 | 0.5255 | 0.0264 |
MP | Cs2Na(C2N3)3 | data_[Cs4Na2C12N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.2400]
_cell_length_b [7.2400]
_cell_length_c [14.8498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cs2Na(C2N3)3]
_chemical_formula_sum '[Cs4 Na2 C12 N18]'
_cell_volume [674.1135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.0695 1
Na Na1 2 0.0000 0.0000 0.0000 1
C C2 12 0.1423 0.8023 0.6724 1
N N3 12 0.1343 0.3274 0.5979 1
N N4 6 0.0688 0.7128 0.7500 1
] | 4.394 | 0.032 | 0.6409 | 0.0383 |
MP | TlPS3 | data_[Tl4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.1257]
_cell_length_b [8.3895]
_cell_length_c [9.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TlPS3]
_chemical_formula_sum '[Tl4 P4 S12]'
_cell_volume [547.2988]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2501 0.0000 1
P P1 4 0.0000 0.0000 0.3379 1
S S2 8 0.2366 0.0000 0.2233 1
S S3 4 0.0000 0.1863 0.5000 1
] | 1.736 | 0.0 | 0.4244 | 0.0 |
MP | RbFe(MoO4)2 | data_[Rb1Fe1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.7186]
_cell_length_b [5.7186]
_cell_length_c [7.9097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [RbFe(MoO4)2]
_chemical_formula_sum '[Rb1 Fe1 Mo2 O8]'
_cell_volume [224.0072]
_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
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.3333 0.6667 0.7803 1
O O3 6 0.1128 0.3228 0.8492 1
O O4 2 0.3333 0.6667 0.5589 1
] | 2.566 | 0.001 | 0.5116 | 0.0024 |
MP | Li2Ti3CoO8 | data_[Li16Ti24Co8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [22.0833]
_cell_length_b [5.9455]
_cell_length_c [10.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2Ti3CoO8]
_chemical_formula_sum '[Li16 Ti24 Co8 O64]'
_cell_volume [1196.0010]
_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 2 0.1951 0.0000 0.8617 1
Li Li1 2 0.1955 0.5000 0.3622 1
Li Li2 2 0.2495 0.0000 0.2492 1
Li Li3 2 0.2496 0.5000 0.7490 1
Li Li4 2 0.4449 0.5000 0.2780 1
Li Li5 2 0.4450 0.0000 0.7783 1
Li Li6 2 0.4995 0.5000 0.9996 1
Li Li7 2 0.4996 0.0000 0.4995 1
Ti Ti8 4 0.1077 0.2533 0.0232 1
Ti Ti9 4 0.1078 0.2467 0.5235 1
Ti Ti10 4 0.3576 0.2534 0.4414 1
Ti Ti11 4 0.3579 0.2468 0.9423 1
Ti Ti12 2 0.1078 0.5000 0.7758 1
Ti Ti13 2 0.1083 0.0000 0.2773 1
Ti Ti14 2 0.3580 0.5000 0.6891 1
Ti Ti15 2 0.3580 0.0000 0.1893 1
Co Co16 2 0.2454 0.5000 0.0762 1
Co Co17 2 0.2481 0.0000 0.5818 1
Co Co18 2 0.4954 0.5000 0.6640 1
Co Co19 2 0.4985 0.0000 0.1651 1
O O20 4 0.0534 0.2373 0.1321 1
O O21 4 0.0539 0.2628 0.6329 1
O O22 4 0.1641 0.2247 0.4225 1
O O23 4 0.1645 0.2764 0.9232 1
O O24 4 0.3036 0.2635 0.7242 1
O O25 4 0.3038 0.2373 0.2250 1
O O26 4 0.4142 0.2239 0.1553 1
O O27 4 0.4145 0.2764 0.6556 1
O O28 2 0.0524 0.5000 0.8856 1
O O29 2 0.0525 0.0000 0.3855 1
O O30 2 0.0533 0.5000 0.3952 1
O O31 2 0.0537 0.0000 0.8951 1
O O32 2 0.1576 0.0000 0.1576 1
O O33 2 0.1578 0.5000 0.6575 1
O O34 2 0.1644 0.0000 0.6465 1
O O35 2 0.1645 0.5000 0.1466 1
O O36 2 0.3024 0.0000 0.9689 1
O O37 2 0.3025 0.5000 0.4691 1
O O38 2 0.3032 0.0000 0.4614 1
O O39 2 0.3036 0.5000 0.9615 1
O O40 2 0.4077 0.5000 0.9074 1
O O41 2 0.4077 0.0000 0.4082 1
O O42 2 0.4141 0.0000 0.9313 1
O O43 2 0.4146 0.5000 0.4323 1
] | 1.966 | 0.057 | 0.4514 | 0.0602 |
MP | BeZn3O4 | data_[Be2Zn6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.4277]
_cell_length_b [4.4277]
_cell_length_c [8.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BeZn3O4]
_chemical_formula_sum '[Be2 Zn6 O8]'
_cell_volume [172.3602]
_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
[
Be Be0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.5000 0.2500 1
Zn Zn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2183 0.7817 0.1111 1
] | 1.543 | 0.042 | 0.3995 | 0.0474 |
MP | NaLiO | data_[Na2Li2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3527]
_cell_length_b [3.3527]
_cell_length_c [6.7348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaLiO]
_chemical_formula_sum '[Na2 Li2 O2]'
_cell_volume [65.5608]
_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
Li Li1 2 0.3333 0.6667 0.7500 1
O O2 2 0.3333 0.6667 0.2500 1
] | 2.882 | 0.069 | 0.5387 | 0.0698 |
MP | Tl2GeF6 | data_[Tl2Ge1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9638]
_cell_length_b [5.9638]
_cell_length_c [5.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl2GeF6]
_chemical_formula_sum '[Tl2 Ge1 F6]'
_cell_volume [154.5612]
_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
[
Tl Tl0 2 0.3333 0.6667 0.3172 1
Ge Ge1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1475 0.2950 0.7928 1
] | 4.715 | 0.0 | 0.6585 | 0.0 |
MP | KTi2H2F11 | data_[K4Ti8H8F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5137]
_cell_length_b [10.5476]
_cell_length_c [10.8416]
_cell_angle_alpha [79.0847]
_cell_angle_beta [64.8640]
_cell_angle_gamma [60.8590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KTi2H2F11]
_chemical_formula_sum '[K4 Ti8 H8 F44]'
_cell_volume [950.4124]
_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 0.1787 0.0845 0.4518 1
K K1 2 0.2606 0.1570 0.7988 1
Ti Ti2 2 0.2005 0.5930 0.8902 1
Ti Ti3 2 0.2030 0.8457 0.1207 1
Ti Ti4 2 0.3519 0.2547 0.1149 1
Ti Ti5 2 0.3609 0.5011 0.3407 1
H H6 2 0.1270 0.4051 0.5685 1
H H7 2 0.1410 0.8026 0.6322 1
H H8 2 0.4334 0.8496 0.6028 1
H H9 2 0.4507 0.7321 0.3754 1
F F10 2 0.0010 0.8855 0.2278 1
F F11 2 0.0052 0.3455 0.0049 1
F F12 2 0.1096 0.8541 0.5583 1
F F13 2 0.1292 0.3139 0.6066 1
F F14 2 0.1567 0.2909 0.2401 1
F F15 2 0.1657 0.5320 0.4719 1
F F16 2 0.1682 0.9795 0.9934 1
F F17 2 0.1762 0.7391 0.7654 1
F F18 2 0.2097 0.7060 0.0125 1
F F19 2 0.2228 0.9472 0.2213 1
F F20 2 0.2273 0.4638 0.7836 1
F F21 2 0.2620 0.4325 0.0152 1
F F22 2 0.2692 0.6720 0.2425 1
F F23 2 0.3437 0.4006 0.2204 1
F F24 2 0.3630 0.1471 0.9978 1
F F25 2 0.3662 0.9532 0.6092 1
F F26 2 0.3968 0.6071 0.4266 1
F F27 2 0.4341 0.5323 0.8059 1
F F28 2 0.4375 0.7561 0.0097 1
F F29 2 0.4485 0.1111 0.2140 1
F F30 2 0.4609 0.3231 0.4090 1
F F31 2 0.4700 0.8158 0.3485 1
] | 4.438 | 0.0 | 0.6434 | 0.0 |
MP | H10C3NClO4 | data_[H20C6N2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6460]
_cell_length_b [8.8460]
_cell_length_c [7.7574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C3NClO4]
_chemical_formula_sum '[H20 C6 N2 Cl2 O8]'
_cell_volume [375.4322]
_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
[
H H0 4 0.0517 0.0115 0.2679 1
H H1 4 0.1384 0.6159 0.6187 1
H H2 4 0.2170 0.6061 0.8574 1
H H3 4 0.2939 0.1483 0.0980 1
H H4 2 0.0309 0.2500 0.9754 1
H H5 2 0.2284 0.2500 0.3659 1
C C6 4 0.0664 0.6104 0.7373 1
C C7 2 0.1825 0.2500 0.0948 1
N N8 2 0.0801 0.2500 0.2551 1
Cl Cl9 2 0.4805 0.2500 0.7063 1
O O10 4 0.4176 0.6152 0.1938 1
O O11 2 0.2140 0.2500 0.6746 1
O O12 2 0.4577 0.7500 0.4680 1
] | 5.643 | 0.618 | 0.7036 | 0.3392 |
MP | MgFe4NiO8 | data_[Mg2Fe8Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3614]
_cell_length_b [6.0387]
_cell_length_c [5.9765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgFe4NiO8]
_chemical_formula_sum '[Mg2 Fe8 Ni2 O16]'
_cell_volume [307.7018]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.0000 1
Fe Fe1 4 0.1175 0.0000 0.8681 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Ni Ni3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0107 0.2605 0.2600 1
O O5 4 0.2466 0.5000 0.2601 1
O O6 4 0.2491 0.5000 0.7318 1
] | 1.509 | 0.091 | 0.3949 | 0.0864 |
MP | Li4V5(Fe2O9)2 | data_[Li8V10Fe8O36]
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 [Pbam]
_cell_length_a [9.0624]
_cell_length_b [25.7974]
_cell_length_c [2.9634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4V5(Fe2O9)2]
_chemical_formula_sum '[Li8 V10 Fe8 O36]'
_cell_volume [692.8097]
_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 0.1950 0.9809 0.0000 1
Li Li1 4 0.2013 0.1777 0.0000 1
V V2 4 0.0053 0.8979 0.0000 1
V V3 4 0.1482 0.8085 0.5000 1
V V4 2 0.0000 0.5000 0.0000 1
Fe Fe5 4 0.0040 0.3050 0.0000 1
Fe Fe6 4 0.1501 0.5861 0.5000 1
O O7 4 0.0052 0.5736 0.0000 1
O O8 4 0.0441 0.1582 0.5000 1
O O9 4 0.0640 0.9412 0.5000 1
O O10 4 0.0939 0.7619 0.0000 1
O O11 4 0.1225 0.6650 0.5000 1
O O12 4 0.1483 0.2927 0.5000 1
O O13 4 0.1501 0.5039 0.5000 1
O O14 4 0.1826 0.8585 0.0000 1
O O15 4 0.1986 0.0878 0.0000 1
] | 1.397 | 0.099 | 0.3791 | 0.0922 |
MP | Li5CuF6 | data_[Li30Cu6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0426]
_cell_length_b [8.7556]
_cell_length_c [5.0750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5CuF6]
_chemical_formula_sum '[Li30 Cu6 F36]'
_cell_volume [665.0263]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1673 0.3343 0.5578 1
Li Li1 8 0.1697 0.1662 0.0646 1
Li Li2 4 0.0000 0.1667 0.0000 1
Li Li3 4 0.0000 0.3331 0.5000 1
Li Li4 4 0.1698 0.0000 0.5680 1
Li Li5 2 0.0000 0.5000 0.0000 1
Cu Cu6 4 0.1680 0.5000 0.0578 1
Cu Cu7 2 0.0000 0.0000 0.5000 1
F F8 8 0.0768 0.3261 0.8499 1
F F9 8 0.0895 0.1760 0.3564 1
F F10 8 0.2427 0.1763 0.7488 1
F F11 4 0.0821 0.5000 0.3792 1
F F12 4 0.0898 0.0000 0.8884 1
F F13 4 0.2483 0.0000 0.2757 1
] | 1.736 | 0.118 | 0.4244 | 0.1053 |
MP | ZnC2(SN)2 | data_[Zn4C8S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8131]
_cell_length_b [7.8905]
_cell_length_c [10.6457]
_cell_angle_alpha [73.9558]
_cell_angle_beta [70.7943]
_cell_angle_gamma [87.1346]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnC2(SN)2]
_chemical_formula_sum '[Zn4 C8 S8 N8]'
_cell_volume [595.0256]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.2173 0.9349 0.6917 1
Zn Zn1 2 0.3162 0.5981 0.1750 1
C C2 2 0.0024 0.2564 0.6177 1
C C3 2 0.1277 0.2933 0.1215 1
C C4 2 0.3961 0.5803 0.6909 1
C C5 2 0.4315 0.8876 0.8915 1
S S6 2 0.0293 0.1322 0.0970 1
S S7 2 0.1678 0.1729 0.5147 1
S S8 2 0.2741 0.6872 0.5976 1
S S9 2 0.4715 0.0284 0.7381 1
N N10 2 0.1192 0.6818 0.3122 1
N N11 2 0.2042 0.4089 0.1342 1
N N12 2 0.4053 0.7897 0.0024 1
N N13 2 0.4855 0.5024 0.7561 1
] | 3.729 | 0.152 | 0.6006 | 0.1274 |
MP | Fe(PO3)4 | data_[Fe4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8292]
_cell_length_b [12.3734]
_cell_length_c [5.1683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe(PO3)4]
_chemical_formula_sum '[Fe4 P16 O48]'
_cell_volume [1067.0469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2500 0.2500 0.0000 1
P P1 8 0.0734 0.2849 0.1875 1
P P2 8 0.1781 0.1206 0.4697 1
O O3 8 0.0486 0.3810 0.3364 1
O O4 8 0.0950 0.1826 0.3767 1
O O5 8 0.1410 0.3080 0.0299 1
O O6 8 0.1985 0.1308 0.7597 1
O O7 8 0.2415 0.1529 0.3040 1
O O8 4 0.0000 0.2311 0.0000 1
O O9 4 0.1482 0.0000 0.3993 1
] | 0.364 | 0.05 | 0.1656 | 0.0544 |
MP | V9PO25 | data_[V18P2O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [15.1463]
_cell_length_b [15.1463]
_cell_length_c [3.6319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [V9PO25]
_chemical_formula_sum '[V18 P2 O50]'
_cell_volume [833.1887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1130 0.7863 0.0017 1
V V1 8 0.1151 0.3332 0.0137 1
V V2 2 0.0000 0.0000 0.0000 1
P P3 2 0.0000 0.5000 0.7500 1
O O4 8 0.0197 0.2814 0.0073 1
O O5 8 0.0490 0.5709 0.5214 1
O O6 8 0.0544 0.8854 0.0008 1
O O7 8 0.1071 0.7509 0.5067 1
O O8 8 0.1473 0.3440 0.4934 1
O O9 8 0.1784 0.2187 0.9904 1
O O10 2 0.0000 0.0000 0.5000 1
] | 0.912 | 0.054 | 0.2984 | 0.0577 |
MP | Na2BiAu | data_[Na8Bi4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.5811]
_cell_length_b [7.6348]
_cell_length_c [6.0669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2BiAu]
_chemical_formula_sum '[Na8 Bi4 Au4]'
_cell_volume [443.7865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1815 0.3196 0.2500 1
Bi Bi1 4 0.0000 0.3101 0.7500 1
Au Au2 4 0.0000 0.0000 0.0000 1
] | 0.307 | 0.0 | 0.1471 | 0.0 |
MP | In2Ag2GeSe6 | data_[In8Ag8Ge4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0083]
_cell_length_b [7.6847]
_cell_length_c [12.9466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [In2Ag2GeSe6]
_chemical_formula_sum '[In8 Ag8 Ge4 Se24]'
_cell_volume [1220.6304]
_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
[
In In0 4 0.0907 0.4077 0.9357 1
In In1 4 0.2695 0.4357 0.7379 1
Ag Ag2 4 0.1091 0.0920 0.2445 1
Ag Ag3 4 0.4065 0.2085 0.0812 1
Ge Ge4 4 0.3368 0.2662 0.4947 1
Se Se5 4 0.0973 0.2595 0.7518 1
Se Se6 4 0.1447 0.2546 0.4465 1
Se Se7 4 0.2171 0.2698 0.1243 1
Se Se8 4 0.3849 0.0146 0.4130 1
Se Se9 4 0.4127 0.4874 0.9380 1
Se Se10 4 0.4128 0.2384 0.6875 1
] | 0.437 | 0.018 | 0.1875 | 0.0243 |
MP | N2O | data_[N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [6.0058]
_cell_length_b [6.0058]
_cell_length_c [6.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [N2O]
_chemical_formula_sum '[N8 O4]'
_cell_volume [216.6301]
_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
[
N N0 4 0.0017 0.4983 0.5017 1
N N1 4 0.1114 0.3886 0.6114 1
O O2 4 0.1132 0.1132 0.1132 1
] | 6.237 | 0.156 | 0.7289 | 0.1299 |
MP | Fe2OF3 | data_[Fe10O5F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7518]
_cell_length_b [5.6629]
_cell_length_c [13.6602]
_cell_angle_alpha [79.6715]
_cell_angle_beta [89.7643]
_cell_angle_gamma [89.8817]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe10 O5 F15]'
_cell_volume [361.6294]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0055 0.1975 0.4001 1
Fe Fe1 1 0.0323 0.3951 0.8111 1
Fe Fe2 1 0.4719 0.0944 0.2122 1
Fe Fe3 1 0.4912 0.6963 0.4019 1
Fe Fe4 1 0.5003 0.4992 0.9991 1
Fe Fe5 1 0.5154 0.9088 0.7899 1
Fe Fe6 1 0.5507 0.2872 0.5919 1
Fe Fe7 1 0.9658 0.5993 0.1863 1
Fe Fe8 1 0.9939 0.8066 0.6040 1
Fe Fe9 1 0.9982 0.0009 0.0004 1
O O10 1 0.2118 0.2975 0.9528 1
O O11 1 0.2895 0.9964 0.3523 1
O O12 1 0.6912 0.9956 0.6509 1
O O13 1 0.7037 0.3929 0.4555 1
O O14 1 0.7861 0.7015 0.0487 1
F F15 1 0.1902 0.9297 0.1354 1
F F16 1 0.1954 0.7248 0.7432 1
F F17 1 0.1957 0.1466 0.5338 1
F F18 1 0.2010 0.5079 0.3377 1
F F19 1 0.2916 0.8085 0.9377 1
F F20 1 0.3031 0.2414 0.7250 1
F F21 1 0.3074 0.6227 0.5382 1
F F22 1 0.3169 0.4359 0.1410 1
F F23 1 0.6865 0.5639 0.8627 1
F F24 1 0.6884 0.7605 0.2682 1
F F25 1 0.7067 0.1908 0.0675 1
F F26 1 0.7962 0.8872 0.4557 1
F F27 1 0.7976 0.4791 0.6650 1
F F28 1 0.8025 0.0697 0.8678 1
F F29 1 0.8134 0.2618 0.2640 1
] | 1.13 | 0.096 | 0.3376 | 0.09 |
MP | LiV2OF7 | data_[Li2V4O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.7246]
_cell_length_b [5.6643]
_cell_length_c [10.7148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiV2OF7]
_chemical_formula_sum '[Li2 V4 O2 F14]'
_cell_volume [338.8144]
_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 0.5582 0.3806 0.9941 1
V V1 2 0.1225 0.4836 0.6891 1
V V2 2 0.8571 0.0034 0.3147 1
O O3 2 0.9503 0.2745 0.7544 1
F F4 2 0.0730 0.0695 0.4558 1
F F5 2 0.0733 0.1900 0.2224 1
F F6 2 0.3470 0.4524 0.5945 1
F F7 2 0.3684 0.4919 0.8370 1
F F8 2 0.6296 0.1496 0.1983 1
F F9 2 0.6410 0.1026 0.9031 1
F F10 2 0.8780 0.4910 0.0386 1
] | 1.853 | 0.083 | 0.4384 | 0.0805 |
MP | Li2CuB4(PbO5)2 | data_[Li8Cu4B16Pb8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1186]
_cell_length_b [4.8653]
_cell_length_c [14.0637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CuB4(PbO5)2]
_chemical_formula_sum '[Li8 Cu4 B16 Pb8 O40]'
_cell_volume [959.2875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1862 0.3105 0.1362 1
Cu Cu1 4 0.2500 0.2500 0.0000 1
B B2 8 0.1253 0.2086 0.4788 1
B B3 8 0.1528 0.1891 0.3195 1
Pb Pb4 8 0.0319 0.3207 0.6386 1
O O5 8 0.0810 0.6248 0.0150 1
O O6 8 0.1186 0.3138 0.3803 1
O O7 8 0.1278 0.3081 0.2177 1
O O8 8 0.1669 0.0345 0.0290 1
O O9 8 0.2041 0.0504 0.8558 1
] | 0.99 | 0.007 | 0.3131 | 0.0115 |
MP | KRbO | data_[K2Rb2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.7905]
_cell_length_b [4.7905]
_cell_length_c [6.7329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KRbO]
_chemical_formula_sum '[K2 Rb2 O2]'
_cell_volume [154.5134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
K K1 2 0.0000 0.5000 0.5964 1
O O2 2 0.0000 0.5000 0.2323 1
] | 1.244 | 0.094 | 0.3561 | 0.0886 |
MP | BaBiNO5 | data_[Ba4Bi4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9206]
_cell_length_b [15.7492]
_cell_length_c [6.2274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaBiNO5]
_chemical_formula_sum '[Ba4 Bi4 N4 O20]'
_cell_volume [580.6662]
_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 0.0106 0.1543 0.0043 1
Bi Bi1 4 0.0044 0.3101 0.5040 1
N N2 2 0.4928 0.0000 0.9931 1
N N3 2 0.4942 0.5000 0.4929 1
O O4 4 0.0962 0.4298 0.9989 1
O O5 4 0.2543 0.2504 0.2821 1
O O6 4 0.2546 0.2495 0.7243 1
O O7 4 0.4993 0.4298 0.5919 1
O O8 2 0.2791 0.0000 0.9812 1
O O9 2 0.4839 0.5000 0.2891 1
] | 2.219 | 0.0 | 0.4784 | 0.0 |
MP | Na3FeBAsO7 | data_[Na6Fe2B2As2O14]
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
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2973]
_cell_length_b [6.8677]
_cell_length_c [9.1154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3FeBAsO7]
_chemical_formula_sum '[Na6 Fe2 B2 As2 O14]'
_cell_volume [331.5593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2479 0.0004 0.7568 1
Na Na1 2 0.2442 0.2500 0.0727 1
Fe Fe2 2 0.2213 0.7500 0.3301 1
B B3 2 0.2655 0.7500 0.0624 1
As As4 2 0.2927 0.2500 0.4233 1
O O5 4 0.2183 0.0542 0.3125 1
O O6 2 0.0301 0.7500 0.1310 1
O O7 2 0.1398 0.2500 0.5872 1
O O8 2 0.2977 0.7500 0.9156 1
O O9 2 0.3847 0.7500 0.5368 1
O O10 2 0.4672 0.7500 0.1664 1
] | 2.065 | 0.03 | 0.4622 | 0.0364 |
MP | K5Ag2(AsSe3)3 | data_[K20Ag8As12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8496]
_cell_length_b [12.8137]
_cell_length_c [14.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K5Ag2(AsSe3)3]
_chemical_formula_sum '[K20 Ag8 As12 Se36]'
_cell_volume [2361.2197]
_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 0.0193 0.5790 0.1729 1
K K1 8 0.1770 0.5762 0.5040 1
K K2 4 0.1731 0.2500 0.5085 1
Ag Ag3 8 0.2372 0.0889 0.2873 1
As As4 4 0.0204 0.7500 0.9072 1
As As5 4 0.0322 0.7500 0.7180 1
As As6 4 0.2491 0.7500 0.2965 1
Se Se7 8 0.0388 0.0961 0.3516 1
Se Se8 8 0.1244 0.6012 0.9320 1
Se Se9 8 0.2150 0.0989 0.7044 1
Se Se10 4 0.0753 0.7500 0.3460 1
Se Se11 4 0.1433 0.2500 0.9313 1
Se Se12 4 0.2144 0.7500 0.6770 1
] | 0.952 | 0.0 | 0.306 | 0.0 |
MP | BeSO4 | data_[Be2S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.5968]
_cell_length_b [4.5968]
_cell_length_c [6.9673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [BeSO4]
_chemical_formula_sum '[Be2 S2 O8]'
_cell_volume [147.2221]
_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
[
Be Be0 2 0.0000 0.5000 0.7500 1
S S1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1269 0.2340 0.8802 1
] | 6.95 | 0.0 | 0.7565 | 0.0 |
MP | K2NaTiOF5 | data_[K4Na2Ti2O2F10]
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
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 [I4mm]
_cell_length_a [5.9791]
_cell_length_b [5.9791]
_cell_length_c [8.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [K2NaTiOF5]
_chemical_formula_sum '[K4 Na2 Ti2 O2 F10]'
_cell_volume [304.0835]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2527 1
Na Na1 2 0.0000 0.0000 0.5000 1
Ti Ti2 2 0.0000 0.0000 0.0202 1
O O3 2 0.0000 0.0000 0.2219 1
F F4 8 0.2300 0.2300 0.9958 1
F F5 2 0.0000 0.0000 0.7694 1
] | 3.964 | 0.0 | 0.6155 | 0.0 |
MP | InAgS2 | data_[In4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.1530]
_cell_length_b [8.3536]
_cell_length_c [6.8057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [InAgS2]
_chemical_formula_sum '[In4 Ag4 S8]'
_cell_volume [406.6673]
_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
[
In In0 4 0.0729 0.1290 0.6129 1
Ag Ag1 4 0.0879 0.6307 0.6206 1
S S2 4 0.0763 0.1199 0.9826 1
S S3 4 0.0929 0.6241 0.9988 1
] | 0.508 | 0.001 | 0.2072 | 0.0024 |
MP | LiFeF4 | data_[Li3Fe3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.2263]
_cell_length_b [5.2263]
_cell_length_c [12.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li3 Fe3 F12]'
_cell_volume [286.1022]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.4277 0.1667 1
Fe Fe1 3 0.0000 0.4278 0.6667 1
F F2 6 0.0706 0.6717 0.7873 1
F F3 6 0.0716 0.6777 0.2919 1
] | 4.312 | 0.105 | 0.6363 | 0.0964 |
MP | Li7Cr7P6(O8F)3 | data_[Li14Cr14P12O48F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6147]
_cell_length_b [13.5734]
_cell_length_c [13.5825]
_cell_angle_alpha [119.8973]
_cell_angle_beta [91.2560]
_cell_angle_gamma [90.1396]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Cr7P6(O8F)3]
_chemical_formula_sum '[Li14 Cr14 P12 O48 F6]'
_cell_volume [1056.8283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2447 0.8181 0.0788 1
Li Li1 1 0.2512 0.2607 0.1808 1
Li Li2 1 0.2549 0.1258 0.5065 1
Li Li3 1 0.2571 0.4940 0.6195 1
Li Li4 1 0.2573 0.3785 0.8738 1
Li Li5 1 0.2580 0.9218 0.7393 1
Li Li6 1 0.4423 0.3334 0.6676 1
Li Li7 1 0.7442 0.0794 0.2608 1
Li Li8 1 0.7512 0.7395 0.8176 1
Li Li9 1 0.7553 0.5062 0.3797 1
Li Li10 1 0.7558 0.6195 0.1252 1
Li Li11 1 0.7579 0.8739 0.4945 1
Li Li12 1 0.7585 0.1813 0.9206 1
Li Li13 1 0.9420 0.6664 0.3340 1
Cr Cr14 1 0.0035 1.0000 0.9997 1
Cr Cr15 1 0.0075 0.2980 0.4242 1
Cr Cr16 1 0.0110 0.8747 0.2946 1
Cr Cr17 1 0.0110 0.4181 0.1253 1
Cr Cr18 1 0.0113 0.5795 0.8750 1
Cr Cr19 1 0.0120 0.1262 0.7026 1
Cr Cr20 1 0.0151 0.7051 0.5802 1
Cr Cr21 1 0.5035 0.9998 0.9993 1
Cr Cr22 1 0.5082 0.8748 0.2968 1
Cr Cr23 1 0.5093 0.2930 0.4184 1
Cr Cr24 1 0.5097 0.4251 0.1270 1
Cr Cr25 1 0.5125 0.7036 0.5780 1
Cr Cr26 1 0.5135 0.5790 0.8747 1
Cr Cr27 1 0.5144 0.1248 0.7062 1
P P28 1 0.2377 0.0654 0.2472 1
P P29 1 0.2588 0.7535 0.8186 1
P P30 1 0.2598 0.1809 0.9338 1
P P31 1 0.2609 0.4871 0.3713 1
P P32 1 0.2610 0.6284 0.1165 1
P P33 1 0.2665 0.8848 0.5129 1
P P34 1 0.7446 0.2471 0.1812 1
P P35 1 0.7453 0.8183 0.0653 1
P P36 1 0.7597 0.1164 0.4878 1
P P37 1 0.7637 0.5124 0.6282 1
P P38 1 0.7652 0.9345 0.7532 1
P P39 1 0.7672 0.3718 0.8848 1
O O40 1 0.0517 0.1432 0.2817 1
O O41 1 0.0692 0.1366 0.8557 1
O O42 1 0.0694 0.7257 0.8657 1
O O43 1 0.0705 0.5728 0.1346 1
O O44 1 0.0713 0.8649 0.4395 1
O O45 1 0.0716 0.5598 0.4252 1
O O46 1 0.2255 0.9885 0.1142 1
O O47 1 0.2349 0.9963 0.3113 1
O O48 1 0.2367 0.6308 0.0027 1
O O49 1 0.2392 0.6895 0.6857 1
O O50 1 0.2407 0.3723 0.3722 1
O O51 1 0.2452 0.9994 0.6277 1
O O52 1 0.2512 0.3130 0.0016 1
O O53 1 0.2587 0.1235 0.0107 1
O O54 1 0.2699 0.4560 0.2449 1
O O55 1 0.2758 0.8866 0.8746 1
O O56 1 0.2799 0.7532 0.2131 1
O O57 1 0.2850 0.7890 0.5425 1
O O58 1 0.4379 0.1353 0.2805 1
O O59 1 0.4547 0.7137 0.8510 1
O O60 1 0.4555 0.1437 0.8642 1
O O61 1 0.4583 0.5656 0.1129 1
O O62 1 0.4601 0.5485 0.4336 1
O O63 1 0.4602 0.8883 0.4527 1
O O64 1 0.5571 0.2833 0.1382 1
O O65 1 0.5580 0.8631 0.1405 1
O O66 1 0.5703 0.4383 0.5729 1
O O67 1 0.5715 0.1346 0.5610 1
O O68 1 0.5728 0.4244 0.8655 1
O O69 1 0.5749 0.8576 0.7234 1
O O70 1 0.7302 0.1138 0.1250 1
O O71 1 0.7350 0.6853 0.9964 1
O O72 1 0.7353 0.0021 0.3723 1
O O73 1 0.7403 0.6280 0.6297 1
O O74 1 0.7419 0.3108 0.3137 1
O O75 1 0.7456 0.0032 0.6893 1
O O76 1 0.7482 0.8758 0.9887 1
O O77 1 0.7503 0.3733 0.0010 1
O O78 1 0.7744 0.2127 0.4584 1
O O79 1 0.7804 0.2462 0.7900 1
O O80 1 0.7805 0.0118 0.8864 1
O O81 1 0.7836 0.5410 0.7530 1
O O82 1 0.9432 0.2779 0.1431 1
O O83 1 0.9444 0.8522 0.1365 1
O O84 1 0.9584 0.4533 0.5652 1
O O85 1 0.9592 0.1140 0.5481 1
O O86 1 0.9600 0.8637 0.7160 1
O O87 1 0.9624 0.4355 0.8865 1
F F88 1 0.2918 0.2720 0.5213 1
F F89 1 0.2944 0.2478 0.7265 1
F F90 1 0.2983 0.4791 0.7511 1
F F91 1 0.7849 0.5235 0.2503 1
F F92 1 0.7970 0.7512 0.2713 1
F F93 1 0.7989 0.7271 0.4792 1
] | 1.54 | 0.026 | 0.3991 | 0.0325 |
MP | SrMg2Al6(Si3O10)3 | data_[Sr2Mg4Al12Si18O60]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2584]
_cell_length_b [10.2673]
_cell_length_c [14.3563]
_cell_angle_alpha [89.4383]
_cell_angle_beta [89.2923]
_cell_angle_gamma [60.5282]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrMg2Al6(Si3O10)3]
_chemical_formula_sum '[Sr2 Mg4 Al12 Si18 O60]'
_cell_volume [1316.3123]
_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 1 0.0155 0.9993 0.2568 1
Sr Sr1 1 0.9748 0.0202 0.7613 1
Mg Mg2 1 0.3256 0.3320 0.2520 1
Mg Mg3 1 0.3257 0.3386 0.7505 1
Mg Mg4 1 0.6717 0.6622 0.7510 1
Mg Mg5 1 0.6723 0.6666 0.2510 1
Al Al6 1 0.0084 0.4981 0.7511 1
Al Al7 1 0.1018 0.2319 0.3861 1
Al Al8 1 0.1040 0.6596 0.8882 1
Al Al9 1 0.1044 0.2341 0.6137 1
Al Al10 1 0.2460 0.1082 0.1107 1
Al Al11 1 0.4905 0.5064 0.7464 1
Al Al12 1 0.4969 0.9959 0.7521 1
Al Al13 1 0.4992 0.0023 0.2484 1
Al Al14 1 0.5045 0.4939 0.2543 1
Al Al15 1 0.6364 0.2538 0.8893 1
Al Al16 1 0.8997 0.7643 0.3863 1
Al Al17 1 0.9975 0.5003 0.2487 1
Si Si18 1 0.1009 0.6609 0.1117 1
Si Si19 1 0.2476 0.6453 0.6041 1
Si Si20 1 0.2512 0.1090 0.8919 1
Si Si21 1 0.2513 0.6450 0.3897 1
Si Si22 1 0.3513 0.7581 0.8903 1
Si Si23 1 0.3526 0.8945 0.6092 1
Si Si24 1 0.3541 0.7495 0.1106 1
Si Si25 1 0.3578 0.8913 0.3910 1
Si Si26 1 0.6395 0.2535 0.1101 1
Si Si27 1 0.6469 0.1047 0.3912 1
Si Si28 1 0.6498 0.0971 0.6094 1
Si Si29 1 0.7494 0.3514 0.3923 1
Si Si30 1 0.7501 0.8991 0.8867 1
Si Si31 1 0.7524 0.3486 0.6112 1
Si Si32 1 0.7540 0.9034 0.1080 1
Si Si33 1 0.8969 0.3421 0.1100 1
Si Si34 1 0.9017 0.7594 0.6120 1
Si Si35 1 0.9039 0.3380 0.8879 1
O O36 1 0.0529 0.1956 0.1408 1
O O37 1 0.0707 0.7340 0.6369 1
O O38 1 0.0725 0.1957 0.8605 1
O O39 1 0.0791 0.7424 0.3566 1
O O40 1 0.1219 0.6169 0.0051 1
O O41 1 0.1246 0.2570 0.4989 1
O O42 1 0.1319 0.5217 0.1800 1
O O43 1 0.1337 0.3492 0.3113 1
O O44 1 0.1399 0.3516 0.6830 1
O O45 1 0.1433 0.5068 0.8200 1
O O46 1 0.2017 0.7562 0.8569 1
O O47 1 0.2076 0.0376 0.3527 1
O O48 1 0.2080 0.0421 0.6499 1
O O49 1 0.2093 0.7296 0.1437 1
O O50 1 0.2626 0.5889 0.4974 1
O O51 1 0.2670 0.1475 0.9962 1
O O52 1 0.3001 0.9207 0.1351 1
O O53 1 0.3132 0.7590 0.6183 1
O O54 1 0.3136 0.9303 0.8733 1
O O55 1 0.3293 0.7497 0.3782 1
O O56 1 0.3498 0.5069 0.6727 1
O O57 1 0.3526 0.5028 0.3220 1
O O58 1 0.3537 0.1433 0.8187 1
O O59 1 0.3599 0.1448 0.1819 1
O O60 1 0.3945 0.7103 0.9999 1
O O61 1 0.3956 0.9038 0.4998 1
O O62 1 0.4904 0.6481 0.8204 1
O O63 1 0.4918 0.3660 0.8154 1
O O64 1 0.4949 0.6374 0.1775 1
O O65 1 0.4958 0.8569 0.6771 1
O O66 1 0.4993 0.8595 0.3219 1
O O67 1 0.5060 0.3492 0.1854 1
O O68 1 0.5061 0.1317 0.3275 1
O O69 1 0.5099 0.1274 0.6764 1
O O70 1 0.5866 0.2891 0.0052 1
O O71 1 0.6123 0.0911 0.5011 1
O O72 1 0.6412 0.8567 0.8245 1
O O73 1 0.6443 0.4931 0.6773 1
O O74 1 0.6488 0.8651 0.1767 1
O O75 1 0.6493 0.4954 0.3233 1
O O76 1 0.6686 0.2503 0.3765 1
O O77 1 0.6956 0.2253 0.6279 1
O O78 1 0.7081 0.0674 0.8567 1
O O79 1 0.7183 0.0732 0.1342 1
O O80 1 0.7245 0.8837 0.9992 1
O O81 1 0.7333 0.4014 0.5017 1
O O82 1 0.7695 0.2958 0.1373 1
O O83 1 0.7976 0.9384 0.6429 1
O O84 1 0.7977 0.2689 0.8604 1
O O85 1 0.7993 0.9579 0.3559 1
O O86 1 0.8606 0.6498 0.3150 1
O O87 1 0.8652 0.4880 0.1724 1
O O88 1 0.8678 0.6521 0.6826 1
O O89 1 0.8691 0.4836 0.8224 1
O O90 1 0.8816 0.7364 0.5046 1
O O91 1 0.8919 0.3801 0.9984 1
O O92 1 0.9214 0.2528 0.3572 1
O O93 1 0.9228 0.2627 0.6474 1
O O94 1 0.9234 0.7996 0.8567 1
O O95 1 0.9313 0.8028 0.1358 1
] | 3.837 | 0.034 | 0.6076 | 0.0402 |
MP | AlAs3(SeCl)4 | data_[Al8As24Se32Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.2742]
_cell_length_b [13.2056]
_cell_length_c [14.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlAs3(SeCl)4]
_chemical_formula_sum '[Al8 As24 Se32 Cl32]'
_cell_volume [3254.2158]
_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
[
Al Al0 8 0.2284 0.4599 0.4199 1
As As1 8 0.0862 0.2904 0.9489 1
As As2 8 0.0995 0.2596 0.5764 1
As As3 8 0.1137 0.1852 0.1141 1
Se Se4 8 0.0073 0.7854 0.6190 1
Se Se5 8 0.0327 0.3722 0.6223 1
Se Se6 8 0.0428 0.8951 0.4142 1
Se Se7 8 0.0912 0.1096 0.6670 1
Cl Cl8 8 0.1202 0.5567 0.8998 1
Cl Cl9 8 0.1769 0.1217 0.4322 1
Cl Cl10 8 0.2144 0.5890 0.7655 1
Cl Cl11 8 0.2413 0.1207 0.0555 1
] | 2.117 | 0.0 | 0.4678 | 0.0 |
MP | CoCIN5O4 | data_[Co4C4I4N20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
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 [9.5641]
_cell_length_b [8.5589]
_cell_length_c [12.9324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoCIN5O4]
_chemical_formula_sum '[Co4 C4 I4 N20 O16]'
_cell_volume [1054.9230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2514 0.5065 0.2754 1
C C1 4 0.3109 0.6297 0.8768 1
I I2 4 0.1860 0.2204 0.5554 1
N N3 4 0.1575 0.0583 0.4491 1
N N4 4 0.1596 0.6593 0.3146 1
N N5 4 0.2431 0.6211 0.5913 1
N N6 4 0.3380 0.6946 0.5845 1
N N7 4 0.4127 0.5102 0.2936 1
O O8 4 0.1705 0.1475 0.7035 1
O O9 4 0.1712 0.7013 0.8553 1
O O10 4 0.3015 0.0049 0.4268 1
O O11 4 0.4172 0.6861 0.8506 1
] | 0.944 | 1.076 | 0.3045 | 0.4736 |
MP | SmCrO3 | data_[Sm4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6293]
_cell_length_b [7.7493]
_cell_length_c [5.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmCrO3]
_chemical_formula_sum '[Sm4 Cr4 O12]'
_cell_volume [236.0595]
_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 0.0591 0.2500 0.9836 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2040 0.5529 0.2013 1
O O3 4 0.0329 0.7500 0.6007 1
] | 2.48 | 0.0 | 0.5037 | 0.0 |
MP | FeH2(CO3)2 | data_[Fe4H8C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4713]
_cell_length_b [7.1733]
_cell_length_c [9.3373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH2(CO3)2]
_chemical_formula_sum '[Fe4 H8 C8 O24]'
_cell_volume [564.3489]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.5000 1
Fe Fe1 2 0.5000 0.0000 0.0000 1
H H2 4 0.1729 0.0040 0.1333 1
H H3 4 0.4134 0.7095 0.2293 1
C C4 4 0.1740 0.6235 0.5663 1
C C5 4 0.4701 0.2315 0.7303 1
O O6 4 0.0495 0.0861 0.6815 1
O O7 4 0.0538 0.7273 0.5670 1
O O8 4 0.1832 0.5076 0.9041 1
O O9 4 0.2948 0.6544 0.4991 1
O O10 4 0.4041 0.2095 0.1102 1
O O11 4 0.4085 0.1096 0.8057 1
] | 0.014 | 0.789 | 0.0138 | 0.3947 |
MP | Rb3Br2Cl | data_[Rb6Br4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8917]
_cell_length_b [4.8917]
_cell_length_c [20.7466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3Br2Cl]
_chemical_formula_sum '[Rb6 Br4 Cl2]'
_cell_volume [496.4481]
_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 0.0000 0.0000 0.3352 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.0000 0.0000 0.1667 1
Cl Cl3 2 0.0000 0.0000 0.5000 1
] | 4.084 | 0.006 | 0.6229 | 0.0101 |
MP | SbH3C2(O2F3)2 | data_[Sb4H12C8O16F24]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.9947]
_cell_length_b [9.1461]
_cell_length_c [8.6019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SbH3C2(O2F3)2]
_chemical_formula_sum '[Sb4 H12 C8 O16 F24]'
_cell_volume [770.2585]
_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 0.0008 0.1444 0.4997 1
H H1 4 0.1815 0.7472 0.8871 1
H H2 4 0.2630 0.3617 0.0444 1
H H3 4 0.3897 0.0044 0.9680 1
C C4 4 0.2283 0.7035 0.7191 1
C C5 4 0.3254 0.1644 0.2942 1
O O6 4 0.1639 0.3233 0.2815 1
O O7 4 0.2085 0.3854 0.0875 1
O O8 4 0.3306 0.0836 0.4265 1
O O9 4 0.3841 0.1473 0.2289 1
F F10 4 0.0116 0.0641 0.0043 1
F F11 4 0.1051 0.8545 0.2893 1
F F12 4 0.1670 0.1636 0.5428 1
F F13 4 0.3291 0.3746 0.9412 1
F F14 4 0.4009 0.3569 0.7105 1
F F15 4 0.4868 0.1461 0.9937 1
] | 3.196 | 0.088 | 0.5633 | 0.0842 |
MP | MgCo2Ge | data_[Mg2Co4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8130]
_cell_length_b [10.1746]
_cell_length_c [14.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgCo2Ge]
_chemical_formula_sum '[Mg2 Co4 Ge2]'
_cell_volume [1434.4600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Co Co1 4 0.2249 0.5000 0.5000 1
Ge Ge2 2 0.0000 0.5000 0.5000 1
] | 0.198 | 2.399 | 0.1074 | 0.7155 |
MP | Mn5(SeO3)8 | data_[Mn10Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1387]
_cell_length_b [10.4681]
_cell_length_c [14.2884]
_cell_angle_alpha [81.3889]
_cell_angle_beta [83.1114]
_cell_angle_gamma [72.0360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn5(SeO3)8]
_chemical_formula_sum '[Mn10 Se16 O48]'
_cell_volume [1141.4036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0625 0.2264 0.7206 1
Mn Mn1 2 0.0995 0.6459 0.7841 1
Mn Mn2 2 0.2486 0.5051 0.2548 1
Mn Mn3 2 0.2517 0.9960 0.2516 1
Mn Mn4 2 0.4422 0.7758 0.7806 1
Se Se5 2 0.1083 0.5131 0.6075 1
Se Se6 2 0.1331 0.7905 0.0997 1
Se Se7 2 0.1380 0.9445 0.6173 1
Se Se8 2 0.2275 0.2614 0.0904 1
Se Se9 2 0.2792 0.7343 0.4087 1
Se Se10 2 0.3620 0.0558 0.8814 1
Se Se11 2 0.3655 0.2088 0.4005 1
Se Se12 2 0.4160 0.4747 0.8944 1
O O13 2 0.0183 0.1512 0.9754 1
O O14 2 0.0540 0.3976 0.0860 1
O O15 2 0.0581 0.6571 0.1785 1
O O16 2 0.0601 0.8904 0.1979 1
O O17 2 0.0695 0.4245 0.3054 1
O O18 2 0.0803 0.0448 0.3610 1
O O19 2 0.1350 0.1752 0.1880 1
O O20 2 0.1386 0.6663 0.3452 1
O O21 2 0.1400 0.1077 0.6211 1
O O22 2 0.1890 0.3457 0.6510 1
O O23 2 0.2164 0.8476 0.7226 1
O O24 2 0.2274 0.5950 0.6491 1
O O25 2 0.2588 0.4193 0.8690 1
O O26 2 0.2837 0.1398 0.7770 1
O O27 2 0.3215 0.6492 0.8474 1
O O28 2 0.3563 0.3316 0.1513 1
O O29 2 0.3620 0.8889 0.8811 1
O O30 2 0.3662 0.8236 0.3134 1
O O31 2 0.4168 0.9617 0.1389 1
O O32 2 0.4194 0.5838 0.1926 1
O O33 2 0.4311 0.5902 0.4249 1
O O34 2 0.4343 0.3437 0.3197 1
O O35 2 0.4382 0.1083 0.3023 1
O O36 2 0.4794 0.8491 0.5271 1
] | 0.616 | 0.08 | 0.2347 | 0.0783 |
MP | Ba2YCl7 | data_[Ba8Y4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9651]
_cell_length_b [7.6361]
_cell_length_c [15.3845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2YCl7]
_chemical_formula_sum '[Ba8 Y4 Cl28]'
_cell_volume [1523.1018]
_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 0.2409 0.7500 0.7563 1
Ba Ba1 4 0.2433 0.7500 0.0445 1
Y Y2 4 0.0591 0.7500 0.3064 1
Cl Cl3 8 0.0967 0.0281 0.6575 1
Cl Cl4 8 0.1090 0.5321 0.1765 1
Cl Cl5 8 0.1697 0.5223 0.3982 1
Cl Cl6 4 0.0942 0.7500 0.9013 1
] | 4.237 | 0.09 | 0.6319 | 0.0857 |
MP | Ti3Bi6WO18 | data_[Ti3Bi6W1O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4078]
_cell_length_b [5.4538]
_cell_length_c [13.0668]
_cell_angle_alpha [89.5904]
_cell_angle_beta [78.2105]
_cell_angle_gamma [89.9319]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Bi6WO18]
_chemical_formula_sum '[Ti3 Bi6 W1 O18]'
_cell_volume [377.2426]
_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
[
Ti Ti0 1 0.3378 0.5512 0.8192 1
Ti Ti1 1 0.6644 0.0424 0.1759 1
Ti Ti2 1 0.8424 0.0461 0.8222 1
Bi Bi3 1 0.0200 0.0120 0.3980 1
Bi Bi4 1 0.2713 0.0039 0.9840 1
Bi Bi5 1 0.4232 0.0012 0.6018 1
Bi Bi6 1 0.5657 0.5069 0.3997 1
Bi Bi7 1 0.7561 0.4914 0.9835 1
Bi Bi8 1 0.9699 0.5037 0.6022 1
W W9 1 0.1682 0.5528 0.1709 1
O O10 1 0.0308 0.5549 0.3149 1
O O11 1 0.0373 0.7830 0.8644 1
O O12 1 0.0976 0.2863 0.8677 1
O O13 1 0.2431 0.7698 0.4985 1
O O14 1 0.2544 0.2714 0.4986 1
O O15 1 0.3166 0.5878 0.0101 1
O O16 1 0.3508 0.5557 0.6821 1
O O17 1 0.3635 0.8577 0.1791 1
O O18 1 0.4536 0.3610 0.1786 1
O O19 1 0.5311 0.8653 0.8333 1
O O20 1 0.6325 0.3682 0.8330 1
O O21 1 0.6622 0.0640 0.3146 1
O O22 1 0.6737 0.0874 0.0040 1
O O23 1 0.7430 0.7695 0.5015 1
O O24 1 0.7522 0.2712 0.5026 1
O O25 1 0.8996 0.7813 0.1389 1
O O26 1 0.9679 0.0589 0.6846 1
O O27 1 0.9711 0.2880 0.1360 1
] | 2.23 | 0.002 | 0.4795 | 0.0042 |
MP | UCO6 | data_[U8C8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4509]
_cell_length_b [11.0180]
_cell_length_c [17.3238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [UCO6]
_chemical_formula_sum '[U8 C8 O48]'
_cell_volume [1231.3010]
_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
[
U U0 8 0.1617 0.0350 0.0755 1
C C1 8 0.1714 0.6934 0.2837 1
O O2 8 0.0421 0.5713 0.6451 1
O O3 8 0.0648 0.0171 0.5971 1
O O4 8 0.1100 0.7393 0.3403 1
O O5 8 0.1355 0.5668 0.4700 1
O O6 8 0.2312 0.6465 0.2269 1
O O7 8 0.2483 0.6794 0.0345 1
] | 0.304 | 0.321 | 0.1461 | 0.2189 |
MP | Na2UI6 | data_[Na6U3I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.9187]
_cell_length_b [7.9187]
_cell_length_c [21.9545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2UI6]
_chemical_formula_sum '[Na6 U3 I18]'
_cell_volume [1192.2388]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.3186 1
Na Na1 3 0.0000 0.0000 0.5015 1
U U2 3 0.0000 0.0000 0.0012 1
I I3 9 0.0145 0.3629 0.7462 1
I I4 9 0.0328 0.6780 0.5850 1
] | 0.227 | 0.026 | 0.1186 | 0.0325 |
MP | LiCo2NiO6 | data_[Li1Co2Ni1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.8664]
_cell_length_b [5.8630]
_cell_length_c [6.4690]
_cell_angle_alpha [74.4507]
_cell_angle_beta [77.7925]
_cell_angle_gamma [88.1504]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCo2NiO6]
_chemical_formula_sum '[Li1 Co2 Ni1 O6]'
_cell_volume [102.3355]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Co Co1 2 0.1838 0.3269 0.1604 1
Ni Ni2 1 0.5000 0.0000 0.5000 1
O O3 2 0.0473 0.2443 0.4664 1
O O4 2 0.3230 0.8858 0.8158 1
O O5 2 0.3248 0.4545 0.8513 1
] | 0.614 | 0.04 | 0.2342 | 0.0456 |
MP | Li2TiCo2O5 | data_[Li4Ti2Co4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1269]
_cell_length_b [6.0278]
_cell_length_c [7.9474]
_cell_angle_alpha [102.9880]
_cell_angle_beta [104.9641]
_cell_angle_gamma [90.1265]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2TiCo2O5]
_chemical_formula_sum '[Li4 Ti2 Co4 O10]'
_cell_volume [185.7289]
_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 0.1886 0.1125 0.3889 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.4304 0.1808 0.7966 1
Co Co4 2 0.2019 0.6106 0.3985 1
Co Co5 2 0.4020 0.6933 0.8017 1
O O6 2 0.1081 0.3186 0.2145 1
O O7 2 0.1114 0.8094 0.1939 1
O O8 2 0.3029 0.3649 0.6162 1
O O9 2 0.3102 0.9114 0.6180 1
O O10 1 0.5000 0.0000 0.0000 1
O O11 1 0.5000 0.5000 0.0000 1
] | 0.777 | 0.101 | 0.2711 | 0.0936 |
MP | Sr6Ta2O11 | data_[Sr12Ta4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [8.5673]
_cell_length_b [8.5673]
_cell_length_c [8.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Sr6Ta2O11]
_chemical_formula_sum '[Sr12 Ta4 O22]'
_cell_volume [627.2995]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2494 0.2506 0.7227 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Sr Sr2 2 0.0000 0.5000 0.4702 1
Ta Ta3 2 0.0000 0.0000 0.5000 1
Ta Ta4 2 0.0000 0.5000 0.0274 1
O O5 8 0.0000 0.2346 0.5078 1
O O6 8 0.0000 0.2823 0.1008 1
O O7 4 0.0000 0.0000 0.2718 1
O O8 2 0.0000 0.5000 0.8036 1
] | 2.4 | 0.146 | 0.4962 | 0.1236 |
MP | ZnH20S2(NO7)2 | data_[Zn2H40S4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2829]
_cell_length_b [12.5962]
_cell_length_c [9.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH20S2(NO7)2]
_chemical_formula_sum '[Zn2 H40 S4 N4 O28]'
_cell_volume [702.6695]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0110 0.6834 0.3587 1
H H2 4 0.0553 0.0972 0.2701 1
H H3 4 0.0899 0.6252 0.7458 1
H H4 4 0.1967 0.6661 0.0604 1
H H5 4 0.3199 0.5918 0.7155 1
H H6 4 0.3287 0.1452 0.0322 1
H H7 4 0.3434 0.0601 0.9106 1
H H8 4 0.3612 0.5697 0.1641 1
H H9 4 0.3931 0.6967 0.2261 1
H H10 4 0.4659 0.6638 0.0709 1
S S11 4 0.2604 0.1378 0.5929 1
N N12 4 0.3537 0.6494 0.1312 1
O O13 4 0.0414 0.6095 0.3343 1
O O14 4 0.0480 0.1782 0.6174 1
O O15 4 0.1633 0.6117 0.6665 1
O O16 4 0.2146 0.0775 0.4506 1
O O17 4 0.3090 0.0682 0.0076 1
O O18 4 0.3787 0.0671 0.7214 1
O O19 4 0.4106 0.2300 0.5889 1
] | 5.142 | 0.0 | 0.6802 | 0.0 |
MP | Li3MnP2HO8 | data_[Li6Mn2P4H2O16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9599]
_cell_length_b [8.4235]
_cell_length_c [7.7703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3MnP2HO8]
_chemical_formula_sum '[Li6 Mn2 P4 H2 O16]'
_cell_volume [315.3996]
_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 0.0809 0.7935 0.3161 1
Li Li1 2 0.1352 0.6400 0.6119 1
Li Li2 2 0.3901 0.3465 0.9443 1
Mn Mn3 2 0.2495 0.9965 0.7481 1
P P4 2 0.1157 0.6425 0.9738 1
P P5 2 0.3773 0.3577 0.5292 1
H H6 2 0.2970 0.9996 0.2423 1
O O7 2 0.0397 0.0537 0.1999 1
O O8 2 0.0865 0.1848 0.9064 1
O O9 2 0.1742 0.4805 0.4268 1
O O10 2 0.2178 0.2085 0.5649 1
O O11 2 0.2412 0.7951 0.9140 1
O O12 2 0.3486 0.5341 0.0772 1
O O13 2 0.3730 0.8222 0.5526 1
O O14 2 0.4935 0.9281 0.2768 1
] | 4.612 | 0.041 | 0.653 | 0.0465 |
MP | Te3As2(SF4)3 | data_[Te12As8S12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5442]
_cell_length_b [12.0456]
_cell_length_c [17.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te3As2(SF4)3]
_chemical_formula_sum '[Te12 As8 S12 F48]'
_cell_volume [1599.9585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2762 0.6939 0.1699 1
Te Te1 4 0.3370 0.6481 0.0332 1
Te Te2 4 0.4093 0.2345 0.8199 1
As As3 4 0.0820 0.5253 0.7728 1
As As4 4 0.2922 0.2026 0.5627 1
S S5 4 0.2142 0.6779 0.4498 1
S S6 4 0.2216 0.5797 0.5450 1
S S7 4 0.4860 0.5489 0.6117 1
F F8 4 0.0134 0.0534 0.6587 1
F F9 4 0.0173 0.1164 0.2660 1
F F10 4 0.0880 0.1299 0.5068 1
F F11 4 0.1244 0.0568 0.8191 1
F F12 4 0.1432 0.6672 0.7783 1
F F13 4 0.1810 0.0045 0.2064 1
F F14 4 0.1945 0.2009 0.1030 1
F F15 4 0.2378 0.2147 0.9710 1
F F16 4 0.2861 0.0046 0.3653 1
F F17 4 0.3514 0.1161 0.6548 1
F F18 4 0.3950 0.1035 0.5244 1
F F19 4 0.5000 0.2287 0.1194 1
] | 2.084 | 0.087 | 0.4643 | 0.0835 |
MP | KPb2Cl5 | data_[K4Pb8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.3834]
_cell_length_b [8.3812]
_cell_length_c [9.0020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KPb2Cl5]
_chemical_formula_sum '[K4 Pb8 Cl20]'
_cell_volume [934.2994]
_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 0.1758 0.5286 0.5052 1
Pb Pb1 4 0.0042 0.0837 0.7488 1
Pb Pb2 4 0.1784 0.4904 0.0154 1
Cl Cl3 4 0.0035 0.5496 0.2433 1
Cl Cl4 4 0.0823 0.1820 0.0380 1
Cl Cl5 4 0.0956 0.1518 0.4530 1
Cl Cl6 4 0.1919 0.8602 0.7307 1
Cl Cl7 4 0.2244 0.8148 0.2656 1
] | 3.384 | 0.013 | 0.577 | 0.0188 |
MP | H4CSN2 | data_[H48C12S12N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4354]
_cell_length_b [25.4681]
_cell_length_c [5.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4CSN2]
_chemical_formula_sum '[H48 C12 S12 N24]'
_cell_volume [1068.1685]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0026 0.6694 0.7289 1
H H1 8 0.0235 0.2049 0.5344 1
H H2 8 0.0974 0.0087 0.7773 1
H H3 8 0.1830 0.1648 0.8850 1
H H4 8 0.2166 0.6329 0.1432 1
H H5 8 0.2267 0.0460 0.5745 1
C C6 8 0.1349 0.0857 0.8687 1
C C7 4 0.0113 0.7500 0.7652 1
S S8 8 0.0134 0.0821 0.1267 1
S S9 4 0.0400 0.7500 0.0661 1
N N10 8 0.0020 0.7049 0.6429 1
N N11 8 0.1551 0.0435 0.7294 1
N N12 8 0.2128 0.1308 0.7991 1
] | 3.47 | 0.01 | 0.5831 | 0.0152 |
MP | VH8C2N2O6F | data_[V4H32C8N8O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P2_1/c]
_cell_length_a [11.4435]
_cell_length_b [9.5838]
_cell_length_c [7.2985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH8C2N2O6F]
_chemical_formula_sum '[V4 H32 C8 N8 O24 F4]'
_cell_volume [797.3722]
_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 0.2634 0.0318 0.3471 1
H H1 4 0.0280 0.1043 0.8418 1
H H2 4 0.0914 0.0425 0.6556 1
H H3 4 0.1360 0.1958 0.7526 1
H H4 4 0.1652 0.0392 0.8622 1
H H5 4 0.3866 0.1201 0.7578 1
H H6 4 0.4178 0.1309 0.9919 1
H H7 4 0.4549 0.2395 0.3493 1
H H8 4 0.4742 0.6058 0.6501 1
C C9 4 0.1556 0.7257 0.9502 1
C C10 4 0.2735 0.7306 0.3762 1
N N11 4 0.1048 0.0956 0.7784 1
N N12 4 0.4466 0.1540 0.8645 1
O O13 4 0.0871 0.6869 0.5052 1
O O14 4 0.1402 0.5908 0.9485 1
O O15 4 0.1675 0.1172 0.2053 1
O O16 4 0.2922 0.1264 0.5360 1
O O17 4 0.3036 0.6070 0.3687 1
O O18 4 0.3341 0.6626 0.8276 1
F F19 4 0.4032 0.0742 0.2292 1
] | 3.136 | 0.09 | 0.5588 | 0.0857 |
MP | LiBeH3 | data_[Li4Be4H12]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.1907]
_cell_length_b [3.8790]
_cell_length_c [5.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiBeH3]
_chemical_formula_sum '[Li4 Be4 H12]'
_cell_volume [180.0494]
_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 0.1245 0.9305 0.3666 1
Be Be1 4 0.2238 0.8766 0.8514 1
H H2 4 0.0781 0.9419 0.7253 1
H H3 4 0.1767 0.4400 0.3281 1
H H4 4 0.2334 0.5031 0.8829 1
] | 4.652 | 0.008 | 0.6551 | 0.0128 |
MP | KNbCl6 | data_[K16Nb16Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0241]
_cell_length_b [22.4861]
_cell_length_c [24.7038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNbCl6]
_chemical_formula_sum '[K16 Nb16 Cl96]'
_cell_volume [3761.6368]
_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
[
K K0 4 0.0481 0.6011 0.7988 1
K K1 4 0.1828 0.5319 0.4316 1
K K2 4 0.3151 0.0347 0.5661 1
K K3 4 0.4253 0.6708 0.6630 1
Nb Nb4 4 0.0197 0.2260 0.2754 1
Nb Nb5 4 0.2284 0.6403 0.9821 1
Nb Nb6 4 0.2673 0.1416 0.0180 1
Nb Nb7 4 0.4968 0.5099 0.2481 1
Cl Cl8 4 0.0234 0.6360 0.2728 1
Cl Cl9 4 0.0335 0.6044 0.0405 1
Cl Cl10 4 0.0363 0.6046 0.5456 1
Cl Cl11 4 0.0587 0.1739 0.8214 1
Cl Cl12 4 0.0625 0.1696 0.5863 1
Cl Cl13 4 0.0918 0.1641 0.0844 1
Cl Cl14 4 0.1748 0.5402 0.9346 1
Cl Cl15 4 0.1816 0.6991 0.1651 1
Cl Cl16 4 0.1994 0.5337 0.1797 1
Cl Cl17 4 0.2105 0.5281 0.6866 1
Cl Cl18 4 0.2227 0.2343 0.9762 1
Cl Cl19 4 0.2250 0.2357 0.7200 1
Cl Cl20 4 0.2648 0.7323 0.7895 1
Cl Cl21 4 0.2788 0.7324 0.0254 1
Cl Cl22 4 0.3054 0.1953 0.3440 1
Cl Cl23 4 0.3067 0.0249 0.8102 1
Cl Cl24 4 0.3090 0.0384 0.0549 1
Cl Cl25 4 0.3177 0.0304 0.3170 1
Cl Cl26 4 0.4245 0.6633 0.9198 1
Cl Cl27 4 0.4283 0.6654 0.4184 1
Cl Cl28 4 0.4395 0.1061 0.9506 1
Cl Cl29 4 0.4546 0.0928 0.7077 1
Cl Cl30 4 0.4643 0.1036 0.2133 1
Cl Cl31 4 0.4871 0.0958 0.4557 1
] | 1.933 | 0.003 | 0.4476 | 0.0058 |
MP | SiO2 | data_[Si24O48]
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 [P1]
_cell_length_a [8.7355]
_cell_length_b [8.7944]
_cell_length_c [16.7215]
_cell_angle_alpha [88.6590]
_cell_angle_beta [89.9952]
_cell_angle_gamma [60.2256]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1114.6194]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0038 0.5961 0.6220 1
Si Si1 1 0.0299 0.6276 0.8981 1
Si Si2 1 0.0408 0.2684 0.8690 1
Si Si3 1 0.0443 0.2965 0.3385 1
Si Si4 1 0.0506 0.5997 0.4347 1
Si Si5 1 0.3087 0.9548 0.5956 1
Si Si6 1 0.3128 0.6126 0.1648 1
Si Si7 1 0.3377 0.6121 0.6679 1
Si Si8 1 0.3394 0.9409 0.1115 1
Si Si9 1 0.3570 0.9569 0.4081 1
Si Si10 1 0.3629 0.6127 0.3519 1
Si Si11 1 0.3855 0.6154 0.8548 1
Si Si12 1 0.3903 0.9405 0.9244 1
Si Si13 1 0.6524 0.9535 0.6496 1
Si Si14 1 0.6552 0.2732 0.1135 1
Si Si15 1 0.6675 0.2832 0.5935 1
Si Si16 1 0.6680 0.9357 0.1833 1
Si Si17 1 0.6994 0.9593 0.8373 1
Si Si18 1 0.7038 0.2728 0.9267 1
Si Si19 1 0.7171 0.2838 0.4063 1
Si Si20 1 0.7173 0.9334 0.3705 1
Si Si21 1 0.9780 0.6313 0.0858 1
Si Si22 1 0.9915 0.2664 0.6817 1
Si Si23 1 0.9952 0.2955 0.1509 1
O O24 1 0.0044 0.4761 0.3811 1
O O25 1 0.0191 0.3351 0.2429 1
O O26 1 0.0224 0.2232 0.7771 1
O O27 1 0.0495 0.5493 0.5285 1
O O28 1 0.1694 0.5673 0.1273 1
O O29 1 0.1730 0.1402 0.6353 1
O O30 1 0.1795 0.5650 0.6702 1
O O31 1 0.1811 0.1420 0.1174 1
O O32 1 0.2351 0.5678 0.8815 1
O O33 1 0.2413 0.1422 0.9022 1
O O34 1 0.2459 0.1422 0.3583 1
O O35 1 0.2459 0.5697 0.4146 1
O O36 1 0.2623 0.8053 0.6258 1
O O37 1 0.2652 0.8095 0.1361 1
O O38 1 0.2858 0.9787 0.4991 1
O O39 1 0.3043 0.5995 0.2615 1
O O40 1 0.3298 0.8091 0.3643 1
O O41 1 0.3316 0.8100 0.8846 1
O O42 1 0.4062 0.6097 0.7583 1
O O43 1 0.4123 0.9071 0.0206 1
O O44 1 0.5010 0.9032 0.1725 1
O O45 1 0.5014 0.4709 0.6160 1
O O46 1 0.5084 0.4735 0.1335 1
O O47 1 0.5101 0.8965 0.6219 1
O O48 1 0.5646 0.9008 0.4092 1
O O49 1 0.5707 0.4714 0.3668 1
O O50 1 0.5733 0.4739 0.8958 1
O O51 1 0.5801 0.9014 0.8903 1
O O52 1 0.6052 0.1395 0.1601 1
O O53 1 0.6122 0.1318 0.6003 1
O O54 1 0.6334 0.9908 0.7447 1
O O55 1 0.6574 0.2432 0.0178 1
O O56 1 0.6673 0.1352 0.3834 1
O O57 1 0.6787 0.1416 0.8686 1
O O58 1 0.7242 0.2983 0.5026 1
O O59 1 0.7361 0.8916 0.2757 1
O O60 1 0.8284 0.8096 0.1257 1
O O61 1 0.8337 0.2313 0.6536 1
O O62 1 0.8474 0.2353 0.1447 1
O O63 1 0.8493 0.7984 0.6291 1
O O64 1 0.9036 0.8039 0.4161 1
O O65 1 0.9046 0.8030 0.8438 1
O O66 1 0.9066 0.2343 0.9245 1
O O67 1 0.9094 0.2322 0.3708 1
O O68 1 0.9312 0.4742 0.0968 1
O O69 1 0.9367 0.4696 0.6622 1
O O70 1 0.9848 0.6736 0.9915 1
O O71 1 0.9932 0.4712 0.8735 1
] | 5.587 | 0.007 | 0.701 | 0.0115 |
MP | Cd(PO3)2 | data_[Cd8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5667]
_cell_length_b [8.7816]
_cell_length_c [10.6018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd(PO3)2]
_chemical_formula_sum '[Cd8 P16 O48]'
_cell_volume [1019.3603]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0346 0.2500 1
Cd Cd1 4 0.2500 0.2500 0.5000 1
P P2 8 0.0097 0.2705 0.9791 1
P P3 8 0.1881 0.4992 0.1906 1
O O4 8 0.0418 0.2406 0.4198 1
O O5 8 0.0480 0.1399 0.9220 1
O O6 8 0.0859 0.3720 0.6566 1
O O7 8 0.1243 0.3846 0.0549 1
O O8 8 0.2085 0.0724 0.3231 1
O O9 8 0.2175 0.4262 0.3297 1
] | 3.968 | 0.006 | 0.6158 | 0.0101 |
MP | NaMnO2 | data_[Na4Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9202]
_cell_length_b [3.2101]
_cell_length_c [21.8483]
_cell_angle_alpha [89.8319]
_cell_angle_beta [89.8682]
_cell_angle_gamma [62.9241]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMnO2]
_chemical_formula_sum '[Na4 Mn4 O8]'
_cell_volume [182.3601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1834 0.1173 0.6250 1
Na Na1 2 0.2102 0.0910 0.1249 1
Mn Mn2 2 0.4781 0.5241 0.7502 1
Mn Mn3 1 0.5000 0.5000 0.0000 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
O O5 2 0.1053 0.2723 0.8010 1
O O6 2 0.1225 0.2496 0.9492 1
O O7 2 0.1262 0.2495 0.4492 1
O O8 2 0.1456 0.2281 0.3008 1
] | 1.233 | 0.024 | 0.3543 | 0.0305 |
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