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 | Li7Fe3Ni(PO4)6 | data_[Li21Fe9Ni3P18O72]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8159]
_cell_length_b [8.8159]
_cell_length_c [21.0386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7Fe3Ni(PO4)6]
_chemical_formula_sum '[Li21 Fe9 Ni3 P18 O72]'
_cell_volume [1416.0706]
_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 9 0.0223 0.7818 0.5394 1
Li Li1 9 0.0326 0.4240 0.7632 1
Li Li2 3 0.0000 0.0000 0.0098 1
Fe Fe3 3 0.0000 0.0000 0.3549 1
Fe Fe4 3 0.0000 0.0000 0.6463 1
Fe Fe5 3 0.0000 0.0000 0.8605 1
Ni Ni6 3 0.0000 0.0000 0.1486 1
P P7 9 0.0029 0.2970 0.2500 1
P P8 9 0.0045 0.7084 0.7490 1
O O9 9 0.0089 0.1981 0.3088 1
O O10 9 0.0236 0.1910 0.9199 1
O O11 9 0.0276 0.2197 0.1877 1
O O12 9 0.1408 0.6895 0.4788 1
O O13 9 0.1452 0.6721 0.3581 1
O O14 9 0.1565 0.6853 0.0838 1
O O15 9 0.1634 0.4885 0.2474 1
O O16 9 0.1850 0.7164 0.7466 1
] | 2.426 | 0.052 | 0.4986 | 0.056 |
MP | LiBi(PO3)4 | data_[Li8Bi8P32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.4890]
_cell_length_b [11.8492]
_cell_length_c [17.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiBi(PO3)4]
_chemical_formula_sum '[Li8 Bi8 P32 O96]'
_cell_volume [2187.3072]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1484 0.0570 0.3580 1
Bi Bi1 8 0.2174 0.1948 0.6400 1
P P2 8 0.0484 0.2623 0.9908 1
P P3 8 0.1105 0.1447 0.8450 1
P P4 8 0.1975 0.4821 0.6930 1
P P5 4 0.0000 0.3599 0.2500 1
P P6 4 0.1509 0.5000 0.0000 1
O O7 8 0.0169 0.0843 0.6491 1
O O8 8 0.0505 0.3998 0.9885 1
O O9 8 0.0675 0.4445 0.3085 1
O O10 8 0.0869 0.2236 0.5178 1
O O11 8 0.0950 0.2904 0.2072 1
O O12 8 0.1243 0.2246 0.0587 1
O O13 8 0.1286 0.2324 0.9145 1
O O14 8 0.1475 0.2081 0.7752 1
O O15 8 0.1598 0.3743 0.6542 1
O O16 8 0.2165 0.0507 0.8670 1
O O17 8 0.2287 0.4860 0.0718 1
O O18 8 0.2414 0.0194 0.2697 1
] | 4.758 | 0.046 | 0.6607 | 0.0509 |
MP | LaHfMg30O32 | data_[La1Hf1Mg30O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7017]
_cell_length_b [8.7017]
_cell_length_c [8.7532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaHfMg30O32]
_chemical_formula_sum '[La1 Hf1 Mg30 O32]'
_cell_volume [662.7826]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1
Hf Hf1 1 0.0000 0.0000 0.5000 1
Mg Mg2 8 0.0000 0.2617 0.2523 1
Mg Mg3 8 0.2522 0.5000 0.2502 1
Mg Mg4 4 0.2564 0.2564 0.5000 1
Mg Mg5 4 0.2590 0.2590 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.0000 1
Mg Mg7 2 0.0000 0.5000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.0000 1
Mg Mg9 1 0.5000 0.5000 0.5000 1
O O10 8 0.2495 0.2495 0.2500 1
O O11 4 0.0000 0.2520 0.5000 1
O O12 4 0.0000 0.2709 0.0000 1
O O13 4 0.0000 0.5000 0.2545 1
O O14 4 0.2503 0.5000 0.5000 1
O O15 4 0.2535 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2633 1
O O17 2 0.5000 0.5000 0.2512 1
] | 0.057 | 0.137 | 0.0417 | 0.1179 |
MP | Pr2O3 | data_[Pr32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.2897]
_cell_length_b [11.2897]
_cell_length_c [11.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Pr2O3]
_chemical_formula_sum '[Pr32 O48]'
_cell_volume [1438.9619]
_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
[
Pr Pr0 24 0.0000 0.2500 0.4695 1
Pr Pr1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1095 0.1492 0.6215 1
] | 3.806 | 0.0 | 0.6056 | 0.0 |
MP | K11Cd2Sb5 | data_[K22Cd4Sb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0500]
_cell_length_b [12.1423]
_cell_length_c [12.9937]
_cell_angle_alpha [103.5630]
_cell_angle_beta [97.1862]
_cell_angle_gamma [107.6178]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K11Cd2Sb5]
_chemical_formula_sum '[K22 Cd4 Sb10]'
_cell_volume [1435.8334]
_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 0.0498 0.7058 0.2692 1
K K1 2 0.1238 0.9053 0.0170 1
K K2 2 0.1422 0.4260 0.0371 1
K K3 2 0.2026 0.0789 0.5706 1
K K4 2 0.2034 0.5577 0.5713 1
K K5 2 0.3049 0.8939 0.7763 1
K K6 2 0.3495 0.4119 0.7902 1
K K7 2 0.3652 0.3261 0.4394 1
K K8 2 0.3666 0.8337 0.4692 1
K K9 2 0.3924 0.2475 0.1406 1
K K10 2 0.4132 0.7729 0.1360 1
Cd Cd11 2 0.0538 0.0413 0.2814 1
Cd Cd12 2 0.0539 0.3758 0.2848 1
Sb Sb13 2 0.0010 0.7652 0.5553 1
Sb Sb14 2 0.1897 0.6314 0.8650 1
Sb Sb15 2 0.1920 0.1479 0.8656 1
Sb Sb16 2 0.3371 0.0270 0.3002 1
Sb Sb17 2 0.3392 0.5437 0.3077 1
] | 0.558 | 0.0 | 0.2203 | 0.0 |
MP | LiMoP2O7 | data_[Li4Mo4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1476]
_cell_length_b [8.5028]
_cell_length_c [9.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMoP2O7]
_chemical_formula_sum '[Li4 Mo4 P8 O28]'
_cell_volume [507.4563]
_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 0.2872 0.0456 0.1662 1
Mo Mo1 4 0.2403 0.0798 0.6132 1
P P2 4 0.0610 0.7294 0.2476 1
P P3 4 0.4599 0.7282 0.5308 1
O O4 4 0.0178 0.5902 0.1233 1
O O5 4 0.1158 0.6202 0.6917 1
O O6 4 0.1158 0.2336 0.1960 1
O O7 4 0.2501 0.6583 0.4002 1
O O8 4 0.3866 0.2360 0.0488 1
O O9 4 0.4249 0.6112 0.0901 1
O O10 4 0.4826 0.0970 0.8422 1
] | 4.045 | 0.037 | 0.6205 | 0.0429 |
MP | CsMo4(PO4)7 | data_[Cs2Mo8P14O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6664]
_cell_length_b [10.9755]
_cell_length_c [12.7551]
_cell_angle_alpha [94.2875]
_cell_angle_beta [102.5459]
_cell_angle_gamma [104.1062]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsMo4(PO4)7]
_chemical_formula_sum '[Cs2 Mo8 P14 O56]'
_cell_volume [1269.3860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0191 0.2157 0.7644 1
Mo Mo1 2 0.2524 0.4839 0.1221 1
Mo Mo2 2 0.2695 0.4815 0.6030 1
Mo Mo3 2 0.2740 0.0212 0.0924 1
Mo Mo4 2 0.2762 0.0081 0.5961 1
P P5 2 0.0454 0.5865 0.7548 1
P P6 2 0.0606 0.6888 0.5468 1
P P7 2 0.0918 0.6997 0.9760 1
P P8 2 0.3725 0.0559 0.3581 1
P P9 2 0.3903 0.0723 0.8617 1
P P10 2 0.4186 0.2848 0.2576 1
P P11 2 0.4543 0.2844 0.7342 1
O O12 2 0.0064 0.6668 0.6577 1
O O13 2 0.0751 0.3364 0.0359 1
O O14 2 0.0792 0.3334 0.5441 1
O O15 2 0.0930 0.4951 0.2237 1
O O16 2 0.1182 0.0674 0.0937 1
O O17 2 0.1218 0.6978 0.8552 1
O O18 2 0.1345 0.0765 0.5938 1
O O19 2 0.1499 0.5957 0.5283 1
O O20 2 0.1503 0.8245 0.5580 1
O O21 2 0.1539 0.5160 0.7325 1
O O22 2 0.1589 0.8335 0.0326 1
O O23 2 0.1631 0.6044 0.0308 1
O O24 2 0.2757 0.0097 0.4349 1
O O25 2 0.2912 0.0627 0.9406 1
O O26 2 0.2991 0.9720 0.2474 1
O O27 2 0.3069 0.9837 0.7558 1
O O28 2 0.3109 0.3658 0.2326 1
O O29 2 0.3474 0.3670 0.7093 1
O O30 2 0.3494 0.4533 0.5014 1
O O31 2 0.3571 0.1981 0.3432 1
O O32 2 0.3674 0.4581 0.0450 1
O O33 2 0.3849 0.6397 0.2284 1
O O34 2 0.4069 0.2175 0.8344 1
O O35 2 0.4189 0.1943 0.1592 1
O O36 2 0.4243 0.6395 0.6885 1
O O37 2 0.4362 0.1806 0.6411 1
O O38 2 0.4592 0.9447 0.0928 1
O O39 2 0.4659 0.9355 0.6018 1
] | 2.543 | 0.0 | 0.5095 | 0.0 |
MP | Fe3(O2F)2 | data_[Fe6O8F4]
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 [P2_1/c]
_cell_length_a [4.6587]
_cell_length_b [4.6563]
_cell_length_c [10.2594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3(O2F)2]
_chemical_formula_sum '[Fe6 O8 F4]'
_cell_volume [199.1814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3097 0.5213 0.8422 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0188 0.6688 0.3349 1
O O3 4 0.3012 0.2018 0.5026 1
F F4 4 0.3698 0.7146 0.6706 1
] | 0.018 | 0.11 | 0.0168 | 0.0999 |
MP | LaTiAgO4 | data_[La2Ti2Ag2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7486]
_cell_length_b [3.7486]
_cell_length_c [13.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaTiAgO4]
_chemical_formula_sum '[La2 Ti2 Ag2 O8]'
_cell_volume [191.1340]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.1069 1
Ti Ti1 2 0.0000 0.5000 0.7278 1
Ag Ag2 2 0.0000 0.5000 0.4223 1
O O3 4 0.0000 0.0000 0.2330 1
O O4 2 0.0000 0.5000 0.5960 1
O O5 2 0.0000 0.5000 0.9321 1
] | 1.466 | 0.09 | 0.3889 | 0.0857 |
MP | Mg2SiO4 | data_[Mg60Si30O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7725]
_cell_length_b [5.7725]
_cell_length_c [71.3392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg60 Si30 O120]'
_cell_volume [2058.6734]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.0001 0.5001 0.4251 1
Mg Mg1 9 0.1670 0.3340 0.1579 1
Mg Mg2 9 0.1670 0.3340 0.3594 1
Mg Mg3 9 0.1689 0.3379 0.5573 1
Mg Mg4 9 0.1701 0.3401 0.9581 1
Mg Mg5 3 0.0000 0.0000 0.1248 1
Mg Mg6 3 0.0000 0.0000 0.2507 1
Mg Mg7 3 0.0000 0.0000 0.5246 1
Mg Mg8 3 0.0000 0.0000 0.6531 1
Mg Mg9 3 0.0000 0.0000 0.7251 1
Si Si10 3 0.0000 0.0000 0.0512 1
Si Si11 3 0.0000 0.0000 0.1996 1
Si Si12 3 0.0000 0.0000 0.3220 1
Si Si13 3 0.0000 0.0000 0.4004 1
Si Si14 3 0.0000 0.0000 0.4500 1
Si Si15 3 0.0000 0.0000 0.5982 1
Si Si16 3 0.0000 0.0000 0.7999 1
Si Si17 3 0.0000 0.0000 0.8492 1
Si Si18 3 0.0000 0.0000 0.9213 1
Si Si19 3 0.0000 0.0000 0.9988 1
O O20 9 0.0046 0.5023 0.6734 1
O O21 9 0.0060 0.5030 0.2729 1
O O22 9 0.0162 0.5081 0.4746 1
O O23 9 0.0164 0.5082 0.0750 1
O O24 9 0.0186 0.5093 0.8747 1
O O25 9 0.0374 0.5187 0.9768 1
O O26 9 0.0431 0.5215 0.5756 1
O O27 9 0.1737 0.3475 0.5084 1
O O28 9 0.1747 0.8253 0.1090 1
O O29 9 0.1774 0.3548 0.7098 1
O O30 3 0.0000 0.0000 0.0749 1
O O31 3 0.0000 0.0000 0.1762 1
O O32 3 0.0000 0.0000 0.2769 1
O O33 3 0.0000 0.0000 0.3767 1
O O34 3 0.0000 0.0000 0.4737 1
O O35 3 0.0000 0.0000 0.5750 1
O O36 3 0.0000 0.0000 0.6796 1
O O37 3 0.0000 0.0000 0.7764 1
O O38 3 0.0000 0.0000 0.8725 1
O O39 3 0.0000 0.0000 0.9754 1
] | 2.368 | 0.131 | 0.4931 | 0.114 |
MP | MgTi2O5 | data_[Mg4Ti8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7758]
_cell_length_b [9.9678]
_cell_length_c [9.9486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MgTi2O5]
_chemical_formula_sum '[Mg4 Ti8 O20]'
_cell_volume [374.4266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.1422 0.0636 1
Ti Ti1 4 0.0000 0.1351 0.4416 1
Ti Ti2 4 0.0000 0.1858 0.7454 1
O O3 4 0.0000 0.0414 0.8765 1
O O4 4 0.0000 0.0497 0.6155 1
O O5 4 0.0000 0.2542 0.2613 1
O O6 4 0.0000 0.2945 0.5777 1
O O7 4 0.0000 0.3174 0.9184 1
] | 2.744 | 0.022 | 0.5272 | 0.0285 |
MP | K2CeTa5O15 | data_[K4Ce2Ta10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
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 [12.7043]
_cell_length_b [12.7043]
_cell_length_c [3.9523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2CeTa5O15]
_chemical_formula_sum '[K4 Ce2 Ta10 O30]'
_cell_volume [637.8923]
_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 0.1691 0.3309 0.0000 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
Ta Ta2 8 0.0764 0.7866 0.5000 1
Ta Ta3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0014 0.3427 0.5000 1
O O5 8 0.0611 0.1320 0.5000 1
O O6 8 0.0762 0.8069 0.0000 1
O O7 4 0.2160 0.7160 0.5000 1
O O8 2 0.0000 0.5000 0.0000 1
] | 0.048 | 0.0 | 0.0365 | 0.0 |
MP | Ba2SrI6 | data_[Ba8Sr4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-4b2]
_cell_length_a [8.2973]
_cell_length_b [8.2973]
_cell_length_c [24.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [117]
_chemical_formula_structural [Ba2SrI6]
_chemical_formula_sum '[Ba8 Sr4 I24]'
_cell_volume [1714.0307]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3344 1
Ba Ba1 4 0.0000 0.5000 0.1652 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
Sr Sr3 2 0.0000 0.5000 0.5000 1
I I4 8 0.2255 0.7699 0.0809 1
I I5 8 0.2356 0.7382 0.5808 1
I I6 8 0.2468 0.2482 0.2498 1
] | 3.626 | 0.014 | 0.5938 | 0.0199 |
MP | LiTi(PO3)4 | data_[Li2Ti2P8O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9185]
_cell_length_b [8.9612]
_cell_length_c [7.1250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiTi(PO3)4]
_chemical_formula_sum '[Li2 Ti2 P8 O24]'
_cell_volume [437.6837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1762 0.4292 0.8199 1
Ti Ti1 2 0.2176 0.1387 0.2729 1
P P2 2 0.0240 0.6398 0.4441 1
P P3 2 0.0921 0.9398 0.8732 1
P P4 2 0.4243 0.7898 0.4301 1
P P5 2 0.4576 0.1005 0.9148 1
O O6 2 0.0168 0.7879 0.8159 1
O O7 2 0.0214 0.5290 0.6044 1
O O8 2 0.0451 0.5615 0.2470 1
O O9 2 0.0859 0.9774 0.0797 1
O O10 2 0.1563 0.2339 0.5682 1
O O11 2 0.2134 0.7374 0.4696 1
O O12 2 0.3057 0.9687 0.8160 1
O O13 2 0.3283 0.2044 0.0110 1
O O14 2 0.3715 0.5285 0.9755 1
O O15 2 0.4074 0.9489 0.3658 1
O O16 2 0.4455 0.2580 0.3862 1
O O17 2 0.4692 0.6799 0.2655 1
] | 0.26 | 0.106 | 0.1308 | 0.0971 |
MP | LaCuO2 | data_[La3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8579]
_cell_length_b [3.8579]
_cell_length_c [17.0187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaCuO2]
_chemical_formula_sum '[La3 Cu3 O6]'
_cell_volume [219.3584]
_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
[
La La0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1067 1
] | 2.522 | 0.0 | 0.5076 | 0.0 |
MP | PNO4 | data_[P4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2007]
_cell_length_b [8.2425]
_cell_length_c [8.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PNO4]
_chemical_formula_sum '[P4 N4 O16]'
_cell_volume [506.5602]
_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
[
P P0 4 0.0117 0.9945 0.9429 1
N N1 4 0.1308 0.4821 0.1387 1
O O2 4 0.0026 0.3470 0.6542 1
O O3 4 0.0580 0.3733 0.1908 1
O O4 4 0.1691 0.5920 0.5246 1
O O5 4 0.1770 0.0642 0.0198 1
] | 1.444 | 0.325 | 0.3858 | 0.2208 |
MP | K2NiH12(SO7)2 | data_[K4Ni2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2004]
_cell_length_b [12.3036]
_cell_length_c [9.0242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2NiH12(SO7)2]
_chemical_formula_sum '[K4 Ni2 H24 S4 O28]'
_cell_volume [666.0992]
_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 0.3446 0.6553 0.1360 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0008 0.1887 0.1398 1
H H3 4 0.0729 0.0996 0.2700 1
H H4 4 0.0881 0.6245 0.7500 1
H H5 4 0.3199 0.5878 0.7169 1
H H6 4 0.3282 0.1449 0.0277 1
H H7 4 0.3392 0.0584 0.8995 1
S S8 4 0.2741 0.1360 0.5889 1
O O9 4 0.0341 0.6139 0.3314 1
O O10 4 0.0527 0.1732 0.6094 1
O O11 4 0.1652 0.6119 0.6677 1
O O12 4 0.2440 0.0754 0.4426 1
O O13 4 0.3001 0.0669 0.9990 1
O O14 4 0.3851 0.0625 0.7181 1
O O15 4 0.4221 0.2322 0.5897 1
] | 4.901 | 0.0 | 0.6681 | 0.0 |
MP | Rh(CO)3 | data_[Rh16C48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
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 [9.3450]
_cell_length_b [11.9573]
_cell_length_c [17.9097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rh(CO)3]
_chemical_formula_sum '[Rh16 C48 O48]'
_cell_volume [2001.0581]
_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
[
Rh Rh0 4 0.0574 0.7401 0.8803 1
Rh Rh1 4 0.2277 0.7445 0.7550 1
Rh Rh2 4 0.3024 0.6286 0.3831 1
Rh Rh3 4 0.3284 0.6432 0.8835 1
C C4 4 0.0524 0.6430 0.7813 1
C C5 4 0.0552 0.1449 0.5575 1
C C6 4 0.0953 0.1599 0.1449 1
C C7 4 0.1338 0.6702 0.1781 1
C C8 4 0.1562 0.6642 0.4671 1
C C9 4 0.2540 0.0282 0.8768 1
C C10 4 0.2685 0.0079 0.3607 1
C C11 4 0.3342 0.6566 0.6870 1
C C12 4 0.3583 0.6293 0.9897 1
C C13 4 0.3968 0.6404 0.2776 1
C C14 4 0.4752 0.6166 0.4391 1
C C15 4 0.4769 0.1389 0.6509 1
O O16 4 0.0162 0.0706 0.7455 1
O O17 4 0.0788 0.6209 0.1301 1
O O18 4 0.1277 0.0896 0.5208 1
O O19 4 0.1337 0.6414 0.5297 1
O O20 4 0.1864 0.0991 0.1620 1
O O21 4 0.2264 0.1223 0.8748 1
O O22 4 0.2375 0.0996 0.3483 1
O O23 4 0.3603 0.1347 0.6719 1
O O24 4 0.3839 0.6192 0.0529 1
O O25 4 0.4043 0.6078 0.6453 1
O O26 4 0.4175 0.1161 0.0276 1
O O27 4 0.4931 0.6017 0.2451 1
] | 2.253 | 0.238 | 0.4818 | 0.177 |
MP | CaCr(Si2O5)2 | data_[Ca4Cr4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.4789]
_cell_length_b [7.4789]
_cell_length_c [15.3996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [CaCr(Si2O5)2]
_chemical_formula_sum '[Ca4 Cr4 Si16 O40]'
_cell_volume [861.3511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.5000 0.4194 1
Si Si2 16 0.1702 0.2520 0.6483 1
O O3 16 0.0467 0.2516 0.1283 1
O O4 16 0.1048 0.2478 0.9177 1
O O5 8 0.2063 0.2063 0.7500 1
] | 3.626 | 0.008 | 0.5938 | 0.0128 |
MP | Bi3O4F | data_[Bi6O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.0889]
_cell_length_b [5.8541]
_cell_length_c [5.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Bi3O4F]
_chemical_formula_sum '[Bi6 O8 F2]'
_cell_volume [302.9300]
_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
[
Bi Bi0 4 0.1931 0.2996 0.1381 1
Bi Bi1 2 0.5000 0.1970 0.7500 1
O O2 4 0.3004 0.4376 0.4715 1
O O3 4 0.3621 0.0758 0.0416 1
F F4 2 0.0000 0.3774 0.7500 1
] | 2.125 | 0.025 | 0.4686 | 0.0315 |
MP | CsSnCl3 | data_[Cs1Sn1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6249]
_cell_length_b [5.6249]
_cell_length_c [5.6249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsSnCl3]
_chemical_formula_sum '[Cs1 Sn1 Cl3]'
_cell_volume [177.9673]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
Cl Cl2 3 0.0000 0.5000 0.5000 1
] | 0.979 | 0.023 | 0.311 | 0.0295 |
MP | Ba2Li3Ho3(WO4)8 | data_[Ba2Li3Ho3W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2726]
_cell_length_b [6.9400]
_cell_length_c [19.1056]
_cell_angle_alpha [88.6922]
_cell_angle_beta [88.8722]
_cell_angle_gamma [67.9697]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Li3Ho3(WO4)8]
_chemical_formula_sum '[Ba2 Li3 Ho3 W8 O32]'
_cell_volume [647.8434]
_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 0.0328 0.9393 0.7415 1
Ba Ba1 1 0.9658 0.0614 0.2615 1
Li Li2 1 0.3107 0.3659 0.7445 1
Li Li3 1 0.6928 0.6313 0.2563 1
Li Li4 1 0.8528 0.2865 0.4617 1
Ho Ho5 1 0.1409 0.7065 0.9678 1
Ho Ho6 1 0.1497 0.7074 0.5291 1
Ho Ho7 1 0.8594 0.2940 0.0337 1
W W8 1 0.2618 0.4756 0.3491 1
W W9 1 0.2733 0.4803 0.1538 1
W W10 1 0.4293 0.1204 0.5919 1
W W11 1 0.4548 0.1237 0.9061 1
W W12 1 0.5455 0.8751 0.0944 1
W W13 1 0.5683 0.8807 0.4070 1
W W14 1 0.7285 0.5199 0.8471 1
W W15 1 0.7415 0.5226 0.6520 1
O O16 1 0.0152 0.2882 0.6815 1
O O17 1 0.0560 0.4021 0.2117 1
O O18 1 0.0813 0.5192 0.0690 1
O O19 1 0.1034 0.2875 0.3623 1
O O20 1 0.1788 0.3515 0.5496 1
O O21 1 0.2224 0.0953 0.1033 1
O O22 1 0.2237 0.0386 0.9636 1
O O23 1 0.2695 0.9553 0.4662 1
O O24 1 0.2735 0.1735 0.8249 1
O O25 1 0.2972 0.7292 0.1719 1
O O26 1 0.3046 0.9071 0.6084 1
O O27 1 0.3843 0.7095 0.8681 1
O O28 1 0.4000 0.5291 0.4305 1
O O29 1 0.4442 0.8245 0.3240 1
O O30 1 0.4831 0.3434 0.9572 1
O O31 1 0.4879 0.5917 0.7249 1
O O32 1 0.5094 0.4115 0.2739 1
O O33 1 0.5189 0.6557 0.0424 1
O O34 1 0.5535 0.1688 0.6758 1
O O35 1 0.5838 0.4895 0.5723 1
O O36 1 0.6162 0.2896 0.1318 1
O O37 1 0.6753 0.0980 0.3902 1
O O38 1 0.7020 0.2735 0.8272 1
O O39 1 0.7274 0.8268 0.1753 1
O O40 1 0.7365 0.0248 0.5373 1
O O41 1 0.7759 0.9603 0.0361 1
O O42 1 0.7787 0.9044 0.8960 1
O O43 1 0.8376 0.6707 0.4544 1
O O44 1 0.9093 0.7079 0.6364 1
O O45 1 0.9216 0.4803 0.9312 1
O O46 1 0.9409 0.5973 0.7868 1
O O47 1 0.9802 0.7052 0.3185 1
] | 3.245 | 0.059 | 0.567 | 0.0618 |
MP | Li7Fe3(SiO6)2 | data_[Li14Fe6Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9808]
_cell_length_b [8.6261]
_cell_length_c [9.8612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7Fe3(SiO6)2]
_chemical_formula_sum '[Li14 Fe6 Si4 O24]'
_cell_volume [417.6607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2452 0.3360 0.7434 1
Li Li1 4 0.2472 0.5000 0.2566 1
Li Li2 2 0.0000 0.5000 0.5000 1
Fe Fe3 4 0.0000 0.3329 0.0000 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Si Si5 4 0.0000 0.1667 0.5000 1
O O6 8 0.1275 0.1664 0.8814 1
O O7 8 0.1530 0.3128 0.3976 1
O O8 4 0.0916 0.0000 0.3976 1
O O9 4 0.1258 0.5000 0.8787 1
] | 1.711 | 0.079 | 0.4213 | 0.0775 |
MP | Rb2PS3 | data_[Rb16P8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8008]
_cell_length_b [12.4654]
_cell_length_c [8.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2PS3]
_chemical_formula_sum '[Rb16 P8 S24]'
_cell_volume [1528.5152]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0994 0.2271 0.2924 1
Rb Rb1 4 0.1746 0.5660 0.1588 1
Rb Rb2 4 0.2912 0.6271 0.7280 1
Rb Rb3 4 0.4322 0.1862 0.1223 1
P P4 4 0.0691 0.5351 0.5593 1
P P5 4 0.4312 0.5022 0.0697 1
S S6 4 0.0455 0.5399 0.7844 1
S S7 4 0.0864 0.6859 0.4737 1
S S8 4 0.1803 0.0641 0.0074 1
S S9 4 0.3284 0.0880 0.4561 1
S S10 4 0.3956 0.6614 0.0746 1
S S11 4 0.4665 0.0571 0.7773 1
] | 2.854 | 0.0 | 0.5364 | 0.0 |
MP | Li2SeO4 | data_[Li36Se18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.2461]
_cell_length_b [14.2461]
_cell_length_c [9.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2SeO4]
_chemical_formula_sum '[Li36 Se18 O72]'
_cell_volume [1670.5674]
_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 18 0.0145 0.2073 0.5853 1
Li Li1 18 0.0197 0.2121 0.9161 1
Se Se2 18 0.0134 0.2110 0.2506 1
O O3 18 0.0036 0.3230 0.2486 1
O O4 18 0.0765 0.2067 0.3968 1
O O5 18 0.0795 0.2071 0.1069 1
O O6 18 0.1036 0.2156 0.7497 1
] | 3.913 | 0.0 | 0.6124 | 0.0 |
MP | Tl3B3Se10 | data_[Tl6B6Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3112]
_cell_length_b [8.3193]
_cell_length_c [14.8623]
_cell_angle_alpha [103.9642]
_cell_angle_beta [94.7029]
_cell_angle_gamma [93.4752]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl3B3Se10]
_chemical_formula_sum '[Tl6 B6 Se20]'
_cell_volume [871.2954]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0141 0.8788 0.7954 1
Tl Tl1 2 0.2664 0.4485 0.8459 1
Tl Tl2 2 0.3246 0.1825 0.4790 1
B B3 2 0.1060 0.6209 0.4153 1
B B4 2 0.2612 0.7131 0.2395 1
B B5 2 0.3629 0.9141 0.0896 1
Se Se6 2 0.0701 0.7904 0.3347 1
Se Se7 2 0.1404 0.5188 0.6281 1
Se Se8 2 0.1406 0.7486 0.5527 1
Se Se9 2 0.1643 0.7400 0.1096 1
Se Se10 2 0.2239 0.0591 0.0164 1
Se Se11 2 0.2991 0.4646 0.2248 1
Se Se12 2 0.3413 0.5013 0.3903 1
Se Se13 2 0.4685 0.2426 0.9861 1
Se Se14 2 0.4775 0.0632 0.2150 1
Se Se15 2 0.4801 0.1631 0.7155 1
] | 1.392 | 0.003 | 0.3784 | 0.0058 |
MP | GdY(FeO3)2 | data_[Gd2Y2Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.7583]
_cell_length_b [5.3802]
_cell_length_c [5.6580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [GdY(FeO3)2]
_chemical_formula_sum '[Gd2 Y2 Fe4 O12]'
_cell_volume [236.1710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.5000 0.2325 0.4367 1
Y Y1 2 0.0000 0.2668 0.5663 1
Fe Fe2 4 0.2484 0.2500 0.0005 1
O O3 4 0.1900 0.4441 0.3041 1
O O4 4 0.3051 0.0562 0.6964 1
O O5 2 0.0000 0.1348 0.9563 1
O O6 2 0.5000 0.3583 0.0386 1
] | 1.583 | 0.005 | 0.4048 | 0.0088 |
MP | HoCuS2 | data_[Ho4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.9457]
_cell_length_b [6.2477]
_cell_length_c [13.4177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HoCuS2]
_chemical_formula_sum '[Ho4 Cu4 S8]'
_cell_volume [330.7628]
_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
[
Ho Ho0 4 0.2423 0.7523 0.6331 1
Cu Cu1 4 0.2330 0.1288 0.4507 1
S S2 4 0.2413 0.5041 0.4619 1
S S3 4 0.2429 0.9841 0.2937 1
] | 1.66 | 0.001 | 0.4148 | 0.0024 |
MP | ZnFe2As2(HO5)2 | data_[Zn2Fe4As4H4O20]
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
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7520]
_cell_length_b [7.8113]
_cell_length_c [9.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnFe2As2(HO5)2]
_chemical_formula_sum '[Zn2 Fe4 As4 H4 O20]'
_cell_volume [394.3057]
_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 0.5000 0.0000 0.5000 1
Fe Fe1 4 0.0338 0.1372 0.7636 1
As As2 4 0.3909 0.6257 0.6327 1
H H3 4 0.1070 0.1187 0.4525 1
O O4 4 0.1140 0.1152 0.3568 1
O O5 4 0.2707 0.1341 0.7126 1
O O6 4 0.2723 0.6904 0.0047 1
O O7 4 0.2825 0.0547 0.0057 1
O O8 4 0.2937 0.6186 0.7550 1
] | 1.635 | 0.0 | 0.4116 | 0.0 |
MP | Sm2Se3 | data_[Sm32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.8475]
_cell_length_b [8.8475]
_cell_length_c [26.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2Se3]
_chemical_formula_sum '[Sm32 Se48]'
_cell_volume [2077.1807]
_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
[
Sm Sm0 16 0.1333 0.7421 0.9602 1
Sm Sm1 8 0.0000 0.0000 0.1669 1
Sm Sm2 8 0.1190 0.7500 0.6250 1
Se Se3 16 0.0710 0.6756 0.1833 1
Se Se4 16 0.0727 0.8196 0.3960 1
Se Se5 16 0.0800 0.6737 0.5163 1
] | 1.505 | 0.025 | 0.3943 | 0.0315 |
MP | Hg3H4(IO6)2 | data_[Hg12H16I8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
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 [9.3063]
_cell_length_b [13.8881]
_cell_length_c [10.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3H4(IO6)2]
_chemical_formula_sum '[Hg12 H16 I8 O48]'
_cell_volume [1299.2585]
_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
[
Hg Hg0 4 0.0366 0.0820 0.3564 1
Hg Hg1 4 0.2054 0.0282 0.0146 1
Hg Hg2 4 0.3476 0.5934 0.9351 1
H H3 4 0.0928 0.2455 0.0009 1
H H4 4 0.1561 0.6616 0.4580 1
H H5 4 0.2118 0.1566 0.6829 1
H H6 4 0.3577 0.7218 0.4982 1
I I7 4 0.0335 0.6597 0.7054 1
I I8 4 0.4837 0.6196 0.2787 1
O O9 4 0.0402 0.0311 0.8436 1
O O10 4 0.0793 0.6998 0.2138 1
O O11 4 0.1139 0.1930 0.9370 1
O O12 4 0.1160 0.1804 0.6550 1
O O13 4 0.1283 0.5494 0.9030 1
O O14 4 0.1947 0.6421 0.5462 1
O O15 4 0.3236 0.1188 0.1678 1
O O16 4 0.3982 0.2146 0.8650 1
O O17 4 0.4092 0.5322 0.3892 1
O O18 4 0.4093 0.1500 0.7808 1
O O19 4 0.4208 0.7452 0.9356 1
O O20 4 0.4968 0.5422 0.1271 1
] | 0.831 | 0.071 | 0.2824 | 0.0714 |
MP | Mn13Si2SbO24 | data_[Mn39Si6Sb3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [11.8249]
_cell_length_b [11.8249]
_cell_length_c [11.1596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Mn13Si2SbO24]
_chemical_formula_sum '[Mn39 Si6 Sb3 O72]'
_cell_volume [1351.3707]
_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
[
Mn Mn0 6 0.1585 0.3302 0.2589 1
Mn Mn1 6 0.1684 0.6727 0.4891 1
Mn Mn2 6 0.1692 0.6703 0.9905 1
Mn Mn3 6 0.1711 0.5072 0.7220 1
Mn Mn4 3 0.0000 0.1619 0.7296 1
Mn Mn5 3 0.0000 0.3382 0.4903 1
Mn Mn6 3 0.0000 0.5225 0.2572 1
Mn Mn7 3 0.0000 0.8328 0.9911 1
Mn Mn8 3 0.0000 0.8340 0.5010 1
Si Si9 3 0.0000 0.6674 0.7486 1
Si Si10 2 0.3333 0.6667 0.2333 1
Si Si11 1 0.0000 0.0000 0.2260 1
Sb Sb12 3 0.0000 0.3405 0.9916 1
O O13 6 0.1291 0.6694 0.6954 1
O O14 6 0.1429 0.8163 0.4355 1
O O15 6 0.1480 0.4869 0.8977 1
O O16 6 0.1483 0.3419 0.0830 1
O O17 6 0.1895 0.5269 0.5438 1
O O18 6 0.2077 0.6743 0.2846 1
O O19 3 0.0000 0.1301 0.2740 1
O O20 3 0.0000 0.1392 0.5554 1
O O21 3 0.0000 0.1900 0.9018 1
O O22 3 0.0000 0.3354 0.6925 1
O O23 3 0.0000 0.3547 0.2903 1
O O24 3 0.0000 0.4927 0.0820 1
O O25 3 0.0000 0.5382 0.4343 1
O O26 3 0.0000 0.6694 0.8979 1
O O27 3 0.0000 0.6923 0.2244 1
O O28 3 0.0000 0.7962 0.6971 1
O O29 2 0.3333 0.6667 0.0838 1
O O30 2 0.3333 0.6667 0.7588 1
O O31 1 0.0000 0.0000 0.0752 1
O O32 1 0.0000 0.0000 0.7738 1
] | 0.166 | 0.011 | 0.0943 | 0.0164 |
MP | Tb2Hf2(MoO4)7 | data_[Tb8Hf8Mo28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0719]
_cell_length_b [9.9618]
_cell_length_c [14.0167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2Hf2(MoO4)7]
_chemical_formula_sum '[Tb8 Hf8 Mo28 O112]'
_cell_volume [2703.8021]
_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
[
Tb Tb0 8 0.1368 0.0124 0.9370 1
Hf Hf1 8 0.1156 0.4641 0.1873 1
Mo Mo2 8 0.0607 0.1274 0.1469 1
Mo Mo3 8 0.1581 0.3857 0.4771 1
Mo Mo4 8 0.2436 0.2557 0.8265 1
Mo Mo5 4 0.0000 0.2966 0.7500 1
O O6 8 0.0200 0.0452 0.3982 1
O O7 8 0.0393 0.4004 0.6804 1
O O8 8 0.0468 0.3106 0.1249 1
O O9 8 0.0638 0.1959 0.8426 1
O O10 8 0.1031 0.0998 0.2829 1
O O11 8 0.1118 0.0586 0.0833 1
O O12 8 0.1172 0.4926 0.5434 1
O O13 8 0.1241 0.4273 0.3394 1
O O14 8 0.1434 0.2143 0.4955 1
O O15 8 0.1882 0.1282 0.8342 1
O O16 8 0.1909 0.3851 0.7389 1
O O17 8 0.1934 0.3193 0.2180 1
O O18 8 0.2141 0.1747 0.0484 1
O O19 8 0.2477 0.4182 0.5294 1
] | 3.211 | 0.0 | 0.5644 | 0.0 |
MP | Li2Mn(PO3)4 | data_[Li8Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0737]
_cell_length_b [9.5310]
_cell_length_c [15.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn(PO3)4]
_chemical_formula_sum '[Li8 Mn4 P16 O48]'
_cell_volume [1029.1148]
_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 0.4565 0.6914 0.3215 1
Li Li1 4 0.4943 0.2491 0.9897 1
Mn Mn2 4 0.1149 0.2499 0.9954 1
P P3 4 0.1076 0.0099 0.6537 1
P P4 4 0.1914 0.0026 0.8608 1
P P5 4 0.1947 0.5055 0.6527 1
P P6 4 0.4680 0.0072 0.6395 1
O O7 4 0.0014 0.1243 0.3637 1
O O8 4 0.0242 0.0449 0.1701 1
O O9 4 0.0286 0.1230 0.5767 1
O O10 4 0.1301 0.6180 0.5753 1
O O11 4 0.1565 0.0765 0.7594 1
O O12 4 0.2637 0.1181 0.9379 1
O O13 4 0.2862 0.1241 0.1394 1
O O14 4 0.3127 0.6271 0.3832 1
O O15 4 0.3276 0.5339 0.1818 1
O O16 4 0.3488 0.5757 0.7597 1
O O17 4 0.3973 0.1368 0.5734 1
O O18 4 0.4834 0.1234 0.3938 1
] | 4.37 | 0.019 | 0.6396 | 0.0254 |
MP | LuMg2Cr3S8 | data_[Lu3Mg6Cr9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3461]
_cell_length_b [7.3461]
_cell_length_c [18.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LuMg2Cr3S8]
_chemical_formula_sum '[Lu3 Mg6 Cr9 S24]'
_cell_volume [844.0242]
_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
[
Lu Lu0 3 -0.0000 -0.0000 0.5000 1
Mg Mg1 6 0.0000 0.0000 0.1239 1
Cr Cr2 9 0.0000 0.5000 0.0000 1
S S3 18 0.0195 0.5097 0.2616 1
S S4 6 0.0000 0.0000 0.2637 1
] | 0.906 | 0.036 | 0.2973 | 0.042 |
MP | TlAgI2 | data_[Tl4Ag4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5159]
_cell_length_b [8.5159]
_cell_length_c [7.8599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlAgI2]
_chemical_formula_sum '[Tl4 Ag4 I8]'
_cell_volume [569.9995]
_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 0.0000 0.2500 1
Ag Ag1 4 0.0000 0.5000 0.2500 1
I I2 8 0.1774 0.3226 0.5000 1
] | 1.566 | 0.033 | 0.4026 | 0.0392 |
MP | K2LiBO3 | data_[K8Li4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8569]
_cell_length_b [6.1655]
_cell_length_c [7.4399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2LiBO3]
_chemical_formula_sum '[K8 Li4 B4 O12]'
_cell_volume [396.6724]
_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 0.1735 0.3330 0.6751 1
K K1 2 0.0000 0.0023 0.0000 1
K K2 2 0.0000 0.8354 0.5000 1
Li Li3 4 0.1359 0.5948 0.9683 1
B B4 4 0.1479 0.3617 0.2165 1
O O5 4 0.0676 0.5608 0.2128 1
O O6 4 0.1307 0.1937 0.3338 1
O O7 4 0.2414 0.3365 0.0865 1
] | 3.583 | 0.0 | 0.5909 | 0.0 |
MP | ZrSiRu2 | data_[Zr4Si4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2300]
_cell_length_b [6.2300]
_cell_length_c [6.2300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrSiRu2]
_chemical_formula_sum '[Zr4 Si4 Ru8]'
_cell_volume [241.8053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.0000 0.5000 1
Ru Ru2 8 0.2500 0.2500 0.2500 1
] | 0.235 | 0.0 | 0.1216 | 0.0 |
MP | LiNi2OF3 | data_[Li4Ni8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2164]
_cell_length_b [5.9786]
_cell_length_c [5.0417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiNi2OF3]
_chemical_formula_sum '[Li4 Ni8 O4 F12]'
_cell_volume [307.9477]
_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 0.0926 0.2500 0.4674 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.2414 0.7500 0.4937 1
O O3 4 0.0861 0.2500 0.8301 1
F F4 8 0.1697 0.0088 0.2607 1
F F5 4 0.0745 0.7500 0.7219 1
] | 2.814 | 0.091 | 0.5331 | 0.0864 |
MP | LiH12AuC4(SO3)4 | data_[Li2H24Au2C8S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
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 [9.6594]
_cell_length_b [9.6594]
_cell_length_c [9.7868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiH12AuC4(SO3)4]
_chemical_formula_sum '[Li2 H24 Au2 C8 S8 O24]'
_cell_volume [913.1475]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.2500 1
H H1 8 0.0976 0.2132 0.6805 1
H H2 8 0.1162 0.3698 0.5806 1
H H3 8 0.1290 0.2028 0.4990 1
Au Au4 2 0.0000 0.0000 0.0000 1
C C5 8 0.1484 0.2616 0.5926 1
S S6 8 0.1717 0.2396 0.1259 1
O O7 8 0.1093 0.1801 0.9905 1
O O8 8 0.1170 0.6256 0.3648 1
O O9 8 0.1424 0.1494 0.2407 1
] | 2.085 | 0.308 | 0.4644 | 0.2127 |
MP | Bi24Ru3Br20 | data_[Bi96Ru12Br80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [33.1676]
_cell_length_b [14.1841]
_cell_length_c [14.1824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Bi24Ru3Br20]
_chemical_formula_sum '[Bi96 Ru12 Br80]'
_cell_volume [6672.1662]
_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
[
Bi Bi0 4 0.0001 0.2101 0.7100 1
Bi Bi1 4 0.0410 0.0899 0.3078 1
Bi Bi2 4 0.0412 0.1939 0.0887 1
Bi Bi3 4 0.0415 0.3079 0.4119 1
Bi Bi4 4 0.0418 0.4129 0.1937 1
Bi Bi5 4 0.0571 0.6822 0.6025 1
Bi Bi6 4 0.0572 0.6028 0.8175 1
Bi Bi7 4 0.0574 0.8979 0.6840 1
Bi Bi8 4 0.0574 0.8159 0.8978 1
Bi Bi9 4 0.1399 0.6019 0.6968 1
Bi Bi10 4 0.1399 0.8000 0.6018 1
Bi Bi11 4 0.1400 0.6969 0.8951 1
Bi Bi12 4 0.1400 0.8952 0.8001 1
Bi Bi13 4 0.1416 0.1847 0.3895 1
Bi Bi14 4 0.1416 0.3902 0.3149 1
Bi Bi15 4 0.1417 0.1104 0.1840 1
Bi Bi16 4 0.1419 0.3155 0.1097 1
Bi Bi17 4 0.1690 0.2496 0.7500 1
Bi Bi18 4 0.1691 0.7498 0.2507 1
Bi Bi19 4 0.2118 0.2500 0.2501 1
Bi Bi20 4 0.2495 0.1536 0.9098 1
Bi Bi21 4 0.2495 0.9095 0.3462 1
Bi Bi22 4 0.2496 0.5903 0.1541 1
Bi Bi23 4 0.2496 0.3457 0.5906 1
Ru Ru24 4 0.0047 0.7498 0.7501 1
Ru Ru25 4 0.0830 0.2498 0.2499 1
Ru Ru26 4 0.2500 0.2500 0.7503 1
Br Br27 4 0.0477 0.9797 0.1291 1
Br Br28 4 0.0478 0.1248 0.5204 1
Br Br29 4 0.0485 0.3747 0.9902 1
Br Br30 4 0.0489 0.5099 0.3786 1
Br Br31 4 0.0497 0.7802 0.3622 1
Br Br32 4 0.0499 0.3621 0.7197 1
Br Br33 4 0.0499 0.0882 0.8214 1
Br Br34 4 0.0499 0.6775 0.0887 1
Br Br35 4 0.1571 0.9310 0.3630 1
Br Br36 4 0.1572 0.3613 0.5684 1
Br Br37 4 0.1583 0.1366 0.9316 1
Br Br38 4 0.1586 0.5678 0.1383 1
Br Br39 4 0.1600 0.6306 0.4290 1
Br Br40 4 0.1601 0.0713 0.6315 1
Br Br41 4 0.1602 0.8678 0.0708 1
Br Br42 4 0.1603 0.4294 0.8688 1
Br Br43 4 0.2425 0.6767 0.9496 1
Br Br44 4 0.2425 0.5501 0.6767 1
Br Br45 4 0.2428 0.9497 0.8232 1
Br Br46 4 0.2428 0.8233 0.5500 1
] | 0.784 | 0.024 | 0.2726 | 0.0305 |
MP | Ba8Ce7YHO24 | data_[Ba8Ce7Y1H1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3279]
_cell_length_b [6.3346]
_cell_length_c [17.5743]
_cell_angle_alpha [90.0479]
_cell_angle_beta [90.1261]
_cell_angle_gamma [90.7098]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba8Ce7YHO24]
_chemical_formula_sum '[Ba8 Ce7 Y1 H1 O24]'
_cell_volume [704.4160]
_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 0.0216 0.0084 0.8744 1
Ba Ba1 1 0.0409 0.9884 0.3641 1
Ba Ba2 1 0.4697 0.5097 0.3647 1
Ba Ba3 1 0.4769 0.5145 0.1261 1
Ba Ba4 1 0.4989 0.5114 0.6242 1
Ba Ba5 1 0.5198 0.4903 0.8745 1
Ba Ba6 1 0.9885 0.9914 0.6263 1
Ba Ba7 1 0.9904 0.9825 0.1260 1
Ce Ce8 1 0.0002 0.4964 0.0002 1
Ce Ce9 1 0.0015 0.5008 0.7483 1
Ce Ce10 1 0.0065 0.5092 0.4972 1
Ce Ce11 1 0.4959 0.9975 0.4990 1
Ce Ce12 1 0.5047 0.0009 0.9990 1
Ce Ce13 1 0.5047 0.0007 0.7485 1
Ce Ce14 1 0.5069 0.0041 0.2483 1
Y Y15 1 0.9941 0.4931 0.2483 1
H H16 1 0.7527 0.2428 0.3923 1
O O17 1 0.0064 0.4171 0.1221 1
O O18 1 0.0385 0.5724 0.3769 1
O O19 1 0.2356 0.7664 0.0225 1
O O20 1 0.2397 0.7659 0.5283 1
O O21 1 0.2424 0.7607 0.7226 1
O O22 1 0.2455 0.7592 0.2288 1
O O23 1 0.2597 0.2509 0.2642 1
O O24 1 0.2660 0.2626 0.7630 1
O O25 1 0.2668 0.2668 0.4863 1
O O26 1 0.2697 0.2642 0.9758 1
O O27 1 0.4651 0.9286 0.3774 1
O O28 1 0.4814 0.9216 0.8719 1
O O29 1 0.5366 0.0850 0.1229 1
O O30 1 0.5445 0.0828 0.6211 1
O O31 1 0.7332 0.7324 0.0194 1
O O32 1 0.7393 0.7435 0.2326 1
O O33 1 0.7408 0.7438 0.5165 1
O O34 1 0.7417 0.7413 0.7273 1
O O35 1 0.7540 0.2430 0.2897 1
O O36 1 0.7596 0.2435 0.4503 1
O O37 1 0.7664 0.2376 0.7730 1
O O38 1 0.7689 0.2320 0.9711 1
O O39 1 0.9717 0.4236 0.6208 1
O O40 1 0.9901 0.5776 0.8720 1
] | 2.042 | 0.017 | 0.4598 | 0.0232 |
MP | Y11Sn10 | data_[Y44Sn40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [11.6729]
_cell_length_b [11.6729]
_cell_length_c [17.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Y11Sn10]
_chemical_formula_sum '[Y44 Sn40]'
_cell_volume [2330.8180]
_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 16 0.0000 0.2521 0.1885 1
Y Y1 16 0.0000 0.3298 0.3979 1
Y Y2 8 0.1743 0.1743 0.0000 1
Y Y3 4 0.0000 0.0000 0.3365 1
Sn Sn4 16 0.2066 0.2066 0.3241 1
Sn Sn5 8 0.0000 0.3563 0.0000 1
Sn Sn6 8 0.1295 0.1295 0.5000 1
Sn Sn7 4 0.0000 0.0000 0.1121 1
Sn Sn8 4 0.0000 0.5000 0.2500 1
] | 0.015 | 0.0 | 0.0146 | 0.0 |
MP | Li13Mn3Nb2O16 | data_[Li26Mn6Nb4O32]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3976]
_cell_length_b [6.0890]
_cell_length_c [9.9981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li13Mn3Nb2O16]
_chemical_formula_sum '[Li26 Mn6 Nb4 O32]'
_cell_volume [632.8488]
_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 0.0430 0.3030 0.7743 1
Li Li1 4 0.1205 0.2958 0.0247 1
Li Li2 4 0.4171 0.2972 0.5429 1
Li Li3 2 0.0031 0.0000 0.9825 1
Li Li4 2 0.1234 0.0000 0.4979 1
Li Li5 2 0.1632 0.0000 0.7439 1
Li Li6 2 0.1692 0.5000 0.2494 1
Li Li7 2 0.1728 0.0000 0.2567 1
Li Li8 2 0.3185 0.5000 0.0568 1
Li Li9 2 0.3248 0.0000 0.5978 1
Mn Mn10 4 0.4147 0.2472 0.2796 1
Mn Mn11 2 0.3203 0.5000 0.7804 1
Nb Nb12 2 0.1498 0.5000 0.5193 1
Nb Nb13 2 0.3446 0.0000 0.0094 1
O O14 4 0.0710 0.2637 0.4009 1
O O15 4 0.2314 0.2584 0.6391 1
O O16 4 0.2678 0.2361 0.1509 1
O O17 4 0.4109 0.2531 0.9118 1
O O18 2 0.0049 0.5000 0.1338 1
O O19 2 0.1719 0.0000 0.9342 1
O O20 2 0.1728 0.5000 0.8871 1
O O21 2 0.3151 0.5000 0.4125 1
O O22 2 0.3407 0.0000 0.3789 1
O O23 2 0.4817 0.5000 0.6809 1
O O24 2 0.4840 0.5000 0.1800 1
O O25 2 0.4969 0.0000 0.6315 1
] | 1.075 | 0.092 | 0.3282 | 0.0871 |
MP | ErAgS2 | data_[Er4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [5.3973]
_cell_length_b [5.3973]
_cell_length_c [11.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [ErAgS2]
_chemical_formula_sum '[Er4 Ag4 S8]'
_cell_volume [349.3563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.7514 1
Ag Ag1 4 0.0000 0.0000 0.2190 1
S S2 4 0.0000 0.0000 0.5263 1
S S3 4 0.0000 0.0000 0.9819 1
] | 0.796 | 0.016 | 0.2751 | 0.0221 |
MP | K2Cd2O3 | data_[K4Cd4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5710]
_cell_length_b [6.7224]
_cell_length_c [6.8993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Cd2O3]
_chemical_formula_sum '[K4 Cd4 O6]'
_cell_volume [268.6343]
_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 0.1554 0.1527 0.4110 1
Cd Cd1 4 0.3397 0.6236 0.5795 1
O O2 4 0.3679 0.5996 0.2631 1
O O3 2 0.0000 0.0000 0.0000 1
] | 0.651 | 0.0 | 0.243 | 0.0 |
MP | AlPO5 | data_[Al8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1628]
_cell_length_b [7.1640]
_cell_length_c [15.1690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlPO5]
_chemical_formula_sum '[Al8 P8 O40]'
_cell_volume [769.3740]
_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 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.3783 0.7500 1
P P2 8 0.1928 0.3545 0.1264 1
O O3 8 0.0477 0.4872 0.1589 1
O O4 8 0.0912 0.2165 0.0593 1
O O5 8 0.1480 0.1371 0.5913 1
O O6 8 0.1684 0.0223 0.9175 1
O O7 8 0.1984 0.2451 0.7917 1
] | 0.066 | 0.307 | 0.0468 | 0.2122 |
MP | Ba2Na(NiO2)3 | data_[Ba16Na8Ni24O48]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.2344]
_cell_length_b [11.4062]
_cell_length_c [14.7532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2Na(NiO2)3]
_chemical_formula_sum '[Ba16 Na8 Ni24 O48]'
_cell_volume [1385.6618]
_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
[
Ba Ba0 8 0.0000 0.2349 0.0000 1
Ba Ba1 8 0.2500 0.2500 0.2500 1
Na Na2 8 0.0000 0.0000 0.3360 1
Ni Ni3 16 0.1428 0.0000 0.1450 1
Ni Ni4 8 0.2006 0.0000 0.5000 1
O O5 32 0.2173 0.1104 0.5944 1
O O6 16 0.0000 0.1117 0.1932 1
] | 0.578 | 0.098 | 0.2253 | 0.0914 |
MP | FeSb3Pb4O13 | data_[Fe3Sb9Pb12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5503]
_cell_length_b [7.5503]
_cell_length_c [18.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [FeSb3Pb4O13]
_chemical_formula_sum '[Fe3 Sb9 Pb12 O39]'
_cell_volume [903.8348]
_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
[
Fe Fe0 3 0.0000 0.0000 0.5008 1
Sb Sb1 9 0.1671 0.3341 0.3333 1
Pb Pb2 9 0.1684 0.3367 0.8327 1
Pb Pb3 3 0.0000 0.0000 0.0014 1
O O4 9 0.0657 0.5329 0.1058 1
O O5 9 0.0708 0.5354 0.3562 1
O O6 9 0.2007 0.4015 0.9763 1
O O7 9 0.2014 0.4028 0.2280 1
O O8 3 0.0000 0.0000 0.8758 1
] | 1.253 | 0.0 | 0.3575 | 0.0 |
MP | Er2SiO5 | data_[Er8Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1449]
_cell_length_b [6.7736]
_cell_length_c [6.7094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er2SiO5]
_chemical_formula_sum '[Er8 Si4 O20]'
_cell_volume [404.0111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1384 0.6404 0.9707 1
Er Er1 4 0.4688 0.6209 0.7690 1
Si Si2 4 0.2016 0.0936 0.9879 1
O O3 4 0.1021 0.2090 0.4888 1
O O4 4 0.1380 0.5593 0.2979 1
O O5 4 0.2106 0.5655 0.6817 1
O O6 4 0.3852 0.1415 0.0192 1
O O7 4 0.3901 0.6207 0.0680 1
] | 4.65 | 0.025 | 0.655 | 0.0315 |
MP | AlCuCl4 | data_[Al2Cu2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-42c]
_cell_length_a [5.5559]
_cell_length_b [5.5559]
_cell_length_c [10.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [112]
_chemical_formula_structural [AlCuCl4]
_chemical_formula_sum '[Al2 Cu2 Cl8]'
_cell_volume [311.2752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2265 0.2730 0.3725 1
] | 2.511 | 0.0 | 0.5066 | 0.0 |
MP | Mn2VFe3(PO4)6 | data_[Mn6V3Fe9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
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 [R3]
_cell_length_a [8.6422]
_cell_length_b [8.6422]
_cell_length_c [21.1083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn2VFe3(PO4)6]
_chemical_formula_sum '[Mn6 V3 Fe9 P18 O72]'
_cell_volume [1365.3185]
_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
[
Mn Mn0 3 0.0000 0.0000 0.4988 1
Mn Mn1 3 0.0000 0.0000 0.9979 1
V V2 3 0.0000 0.0000 0.1453 1
Fe Fe3 3 0.0000 0.0000 0.3561 1
Fe Fe4 3 0.0000 0.0000 0.6453 1
Fe Fe5 3 0.0000 0.0000 0.8539 1
P P6 9 0.0011 0.2937 0.2509 1
P P7 9 0.0016 0.7069 0.7506 1
O O8 9 0.0061 0.8064 0.8106 1
O O9 9 0.0065 0.1974 0.3100 1
O O10 9 0.0107 0.8063 0.6896 1
O O11 9 0.0129 0.8297 0.4217 1
O O12 9 0.0214 0.1872 0.9209 1
O O13 9 0.1546 0.4822 0.8572 1
O O14 9 0.1706 0.4768 0.2413 1
O O15 9 0.1722 0.6821 0.7481 1
] | 1.068 | 0.019 | 0.327 | 0.0254 |
MP | MgIn2O4 | data_[Mg8In16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.0597]
_cell_length_b [9.0597]
_cell_length_c [9.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [MgIn2O4]
_chemical_formula_sum '[Mg8 In16 O32]'
_cell_volume [743.5991]
_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
[
Mg Mg0 8 0.0000 0.0000 0.5000 1
In In1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1191 0.1191 0.8809 1
] | 1.999 | 0.027 | 0.455 | 0.0335 |
MP | Li3Fe3(OF)4 | data_[Li3Fe3O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0732]
_cell_length_b [3.0366]
_cell_length_c [9.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3Fe3(OF)4]
_chemical_formula_sum '[Li3 Fe3 O4 F4]'
_cell_volume [151.5176]
_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 0.0016 0.0000 0.1598 1
Li Li1 1 0.0658 0.5000 0.5407 1
Li Li2 1 0.5854 0.0000 0.9638 1
Fe Fe3 1 0.0239 0.5000 0.8458 1
Fe Fe4 1 0.4678 0.5000 0.3702 1
Fe Fe5 1 0.5277 0.0000 0.6371 1
O O6 1 0.2819 0.0000 0.4643 1
O O7 1 0.3019 0.5000 0.7164 1
O O8 1 0.7002 0.5000 0.5337 1
O O9 1 0.8050 0.0000 0.7884 1
F F10 1 0.1981 0.5000 0.2238 1
F F11 1 0.2147 0.0000 0.9621 1
F F12 1 0.6655 0.0000 0.2719 1
F F13 1 0.7864 0.5000 0.0220 1
] | 1.781 | 0.096 | 0.4298 | 0.09 |
MP | LiVCr(P2O7)2 | data_[Li3V3Cr3P12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1700]
_cell_length_b [8.0680]
_cell_length_c [13.6313]
_cell_angle_alpha [90.1261]
_cell_angle_beta [97.1704]
_cell_angle_gamma [90.0740]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVCr(P2O7)2]
_chemical_formula_sum '[Li3 V3 Cr3 P12 O42]'
_cell_volume [782.3723]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1581 0.1358 0.8330 1
Li Li1 1 0.1732 0.6374 0.5003 1
Li Li2 1 0.8379 0.6384 0.1668 1
V V3 1 0.1144 0.5045 0.8375 1
V V4 1 0.4436 0.4928 0.1700 1
V V5 1 0.7748 0.4921 0.5046 1
Cr Cr6 1 0.2208 0.0026 0.4946 1
Cr Cr7 1 0.5574 0.9936 0.8289 1
Cr Cr8 1 0.8857 0.0021 0.1631 1
P P9 1 0.1336 0.7185 0.0449 1
P P10 1 0.1505 0.3174 0.6256 1
P P11 1 0.1831 0.8195 0.7060 1
P P12 1 0.2045 0.2176 0.2898 1
P P13 1 0.4659 0.7168 0.3763 1
P P14 1 0.4795 0.3221 0.9575 1
P P15 1 0.5214 0.8235 0.0401 1
P P16 1 0.5377 0.2162 0.6238 1
P P17 1 0.7953 0.7173 0.7101 1
P P18 1 0.8161 0.3183 0.2923 1
P P19 1 0.8532 0.8227 0.3745 1
P P20 1 0.8680 0.2180 0.9570 1
O O21 1 0.0277 0.3122 0.9144 1
O O22 1 0.0326 0.3550 0.2818 1
O O23 1 0.0456 0.4596 0.5669 1
O O24 1 0.0842 0.6688 0.9353 1
O O25 1 0.0974 0.1473 0.5853 1
O O26 1 0.1291 0.3253 0.7374 1
O O27 1 0.1407 0.0674 0.2272 1
O O28 1 0.1940 0.5635 0.1071 1
O O29 1 0.2076 0.8176 0.5967 1
O O30 1 0.2320 0.6477 0.7509 1
O O31 1 0.2581 0.1800 0.3985 1
O O32 1 0.2836 0.9588 0.7671 1
O O33 1 0.2992 0.8515 0.0522 1
O O34 1 0.2999 0.8019 0.4140 1
O O35 1 0.3619 0.3187 0.2513 1
O O36 1 0.3666 0.3542 0.6148 1
O O37 1 0.3701 0.4616 0.9010 1
O O38 1 0.4197 0.6639 0.2674 1
O O39 1 0.4228 0.1519 0.9142 1
O O40 1 0.4613 0.3320 0.0691 1
O O41 1 0.4741 0.0669 0.5604 1
O O42 1 0.5266 0.5639 0.4405 1
O O43 1 0.5379 0.8196 0.9307 1
O O44 1 0.5716 0.6519 0.0887 1
O O45 1 0.5891 0.1755 0.7323 1
O O46 1 0.6238 0.9610 0.0996 1
O O47 1 0.6320 0.8504 0.3844 1
O O48 1 0.6333 0.8090 0.7439 1
O O49 1 0.6961 0.3172 0.5860 1
O O50 1 0.6967 0.3524 0.9466 1
O O51 1 0.7119 0.4597 0.2319 1
O O52 1 0.7521 0.6619 0.6012 1
O O53 1 0.7632 0.1481 0.2531 1
O O54 1 0.7929 0.3344 0.4030 1
O O55 1 0.8126 0.0652 0.8936 1
O O56 1 0.8675 0.5653 0.7725 1
O O57 1 0.8711 0.8156 0.2638 1
O O58 1 0.9051 0.6517 0.4226 1
O O59 1 0.9223 0.1812 0.0655 1
O O60 1 0.9572 0.9615 0.4310 1
O O61 1 0.9641 0.8523 0.7162 1
O O62 1 0.9674 0.8026 0.0827 1
] | 1.396 | 0.009 | 0.379 | 0.014 |
MP | Ba4Nd3F17 | data_[Ba8Nd6F34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5748]
_cell_length_b [9.5919]
_cell_length_c [9.6558]
_cell_angle_alpha [73.0197]
_cell_angle_beta [72.8730]
_cell_angle_gamma [73.0771]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4Nd3F17]
_chemical_formula_sum '[Ba8 Nd6 F34]'
_cell_volume [789.8574]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0495 0.3105 0.8932 1
Ba Ba1 1 0.1104 0.9444 0.6867 1
Ba Ba2 1 0.2679 0.2619 0.2660 1
Ba Ba3 1 0.3097 0.8924 0.0510 1
Ba Ba4 1 0.6923 0.1029 0.9565 1
Ba Ba5 1 0.7380 0.7317 0.7339 1
Ba Ba6 1 0.8918 0.0462 0.3120 1
Ba Ba7 1 0.9477 0.6884 0.1125 1
Nd Nd8 1 0.1823 0.6109 0.4639 1
Nd Nd9 1 0.3886 0.5321 0.8405 1
Nd Nd10 1 0.4690 0.1566 0.6113 1
Nd Nd11 1 0.5256 0.8212 0.3915 1
Nd Nd12 1 0.6063 0.4730 0.1697 1
Nd Nd13 1 0.8438 0.3890 0.5322 1
F F14 1 0.0201 0.1760 0.4526 1
F F15 1 0.0490 0.4887 0.3587 1
F F16 1 0.0848 0.7855 0.2605 1
F F17 1 0.1371 0.1396 0.1372 1
F F18 1 0.1774 0.4503 0.0204 1
F F19 1 0.1992 0.5915 0.7079 1
F F20 1 0.2099 0.7412 0.9190 1
F F21 1 0.2577 0.0815 0.7889 1
F F22 1 0.2624 0.3452 0.5449 1
F F23 1 0.2711 0.8344 0.4065 1
F F24 1 0.3388 0.5478 0.2378 1
F F25 1 0.3589 0.0412 0.4909 1
F F26 1 0.4118 0.2982 0.7940 1
F F27 1 0.4486 0.7458 0.6581 1
F F28 1 0.4524 0.0182 0.1778 1
F F29 1 0.4623 0.5718 0.4474 1
F F30 1 0.4935 0.3548 0.0426 1
F F31 1 0.5112 0.6421 0.9546 1
F F32 1 0.5438 0.2608 0.3502 1
F F33 1 0.5495 0.9802 0.8228 1
F F34 1 0.5931 0.7199 0.1756 1
F F35 1 0.6429 0.9512 0.5111 1
F F36 1 0.6517 0.4571 0.7361 1
F F37 1 0.7036 0.2057 0.5820 1
F F38 1 0.7372 0.9122 0.2192 1
F F39 1 0.7448 0.6505 0.4544 1
F F40 1 0.7844 0.2613 0.0897 1
F F41 1 0.7991 0.4198 0.2964 1
F F42 1 0.8230 0.5454 0.9817 1
F F43 1 0.8636 0.8600 0.8622 1
F F44 1 0.9166 0.2107 0.7419 1
F F45 1 0.9638 0.5077 0.6423 1
F F46 1 0.9814 0.8182 0.5488 1
F F47 1 0.9936 0.0011 0.0061 1
] | 6.4 | 0.007 | 0.7355 | 0.0115 |
MP | LiCrP2O7 | data_[Li4Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4912]
_cell_length_b [8.3266]
_cell_length_c [9.0163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCrP2O7]
_chemical_formula_sum '[Li4 Cr4 P8 O28]'
_cell_volume [475.7199]
_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 0.0051 0.3030 0.4977 1
Cr Cr1 4 0.4986 0.1766 0.5000 1
P P2 4 0.2192 0.0032 0.2032 1
P P3 4 0.2795 0.4915 0.2974 1
O O4 4 0.0015 0.0150 0.7521 1
O O5 4 0.1228 0.4972 0.1423 1
O O6 4 0.2052 0.1581 0.1106 1
O O7 4 0.2480 0.1476 0.6107 1
O O8 4 0.2619 0.3560 0.8904 1
O O9 4 0.2786 0.3362 0.3889 1
O O10 4 0.3794 0.0041 0.3567 1
] | 2.957 | 0.055 | 0.5448 | 0.0585 |
MP | LiMnAsCO7 | data_[Li2Mn2As2C2O14]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2153]
_cell_length_b [6.4117]
_cell_length_c [8.9073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnAsCO7]
_chemical_formula_sum '[Li2 Mn2 As2 C2 O14]'
_cell_volume [297.0580]
_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 0.2199 0.4985 0.7903 1
Mn Mn1 2 0.2049 0.7494 0.3323 1
As As2 2 0.2792 0.2543 0.4304 1
C C3 2 0.2754 0.7500 0.0673 1
O O4 2 0.0471 0.7558 0.1234 1
O O5 2 0.1436 0.2631 0.5996 1
O O6 2 0.1719 0.0504 0.3178 1
O O7 2 0.2003 0.4545 0.3090 1
O O8 2 0.3119 0.7227 0.9338 1
O O9 2 0.3925 0.7334 0.5283 1
O O10 2 0.4603 0.7700 0.1770 1
] | 1.369 | 0.048 | 0.375 | 0.0526 |
MP | CsFe5(MoO4)7 | data_[Cs2Fe10Mo14O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0607]
_cell_length_b [21.8349]
_cell_length_c [8.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsFe5(MoO4)7]
_chemical_formula_sum '[Cs2 Fe10 Mo14 O56]'
_cell_volume [1330.4172]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.4948 0.2500 0.9688 1
Fe Fe1 4 0.0251 0.0024 0.1887 1
Fe Fe2 4 0.3520 0.5986 0.3414 1
Fe Fe3 2 0.0454 0.2500 0.3112 1
Mo Mo4 4 0.0127 0.6424 0.0303 1
Mo Mo5 4 0.1186 0.1084 0.5502 1
Mo Mo6 4 0.4710 0.5423 0.7515 1
Mo Mo7 2 0.4144 0.7500 0.5633 1
O O8 4 0.0019 0.1853 0.1475 1
O O9 4 0.0434 0.0615 0.0058 1
O O10 4 0.0562 0.5801 0.3357 1
O O11 4 0.0735 0.1853 0.4826 1
O O12 4 0.0917 0.0622 0.3837 1
O O13 4 0.1395 0.1748 0.8591 1
O O14 4 0.2609 0.6451 0.1426 1
O O15 4 0.2643 0.5168 0.8217 1
O O16 4 0.3314 0.5168 0.2253 1
O O17 4 0.3649 0.0991 0.6549 1
O O18 4 0.3722 0.6829 0.4445 1
O O19 4 0.3947 0.5599 0.5480 1
O O20 4 0.4435 0.1093 0.1527 1
O O21 2 0.2492 0.7500 0.6939 1
O O22 2 0.3396 0.2500 0.3268 1
] | 1.271 | 0.011 | 0.3603 | 0.0164 |
MP | Li2Co2OF6 | data_[Li4Co4O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2148]
_cell_length_b [6.8314]
_cell_length_c [8.4600]
_cell_angle_alpha [69.9094]
_cell_angle_beta [76.5397]
_cell_angle_gamma [85.0798]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Co2OF6]
_chemical_formula_sum '[Li4 Co4 O2 F12]'
_cell_volume [275.2598]
_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 0.1263 0.0087 0.2592 1
Li Li1 1 0.3435 0.7571 0.9028 1
Li Li2 1 0.6714 0.2537 0.0881 1
Li Li3 1 0.8688 0.9840 0.7511 1
Co Co4 1 0.1617 0.4776 0.3299 1
Co Co5 1 0.2688 0.2842 0.8239 1
Co Co6 1 0.7057 0.7113 0.2039 1
Co Co7 1 0.8233 0.5195 0.6648 1
O O8 1 0.8219 0.5823 0.4082 1
O O9 1 0.9428 0.3882 0.8742 1
F F10 1 0.0803 0.6184 0.1013 1
F F11 1 0.0864 0.2069 0.3720 1
F F12 1 0.1896 0.0177 0.8114 1
F F13 1 0.1967 0.4181 0.5708 1
F F14 1 0.3283 0.7539 0.2965 1
F F15 1 0.3524 0.1811 0.0477 1
F F16 1 0.4572 0.5662 0.7760 1
F F17 1 0.5445 0.4380 0.2221 1
F F18 1 0.6509 0.8110 0.9748 1
F F19 1 0.6526 0.2446 0.7042 1
F F20 1 0.8150 0.9861 0.1884 1
F F21 1 0.9119 0.7915 0.6287 1
] | 1.143 | 0.181 | 0.3397 | 0.145 |
MP | PH4NO3 | data_[P16H64N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.5720]
_cell_length_b [10.9300]
_cell_length_c [12.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [PH4NO3]
_chemical_formula_sum '[P16 H64 N16 O48]'
_cell_volume [1475.4507]
_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
[
P P0 8 0.0000 0.0335 0.1503 1
P P1 8 0.2113 0.0000 0.0000 1
H H2 16 0.0810 0.1551 0.5000 1
H H3 16 0.1693 0.2214 0.2514 1
H H4 16 0.2466 0.1701 0.6827 1
H H5 8 0.0000 0.1261 0.3877 1
H H6 8 0.0000 0.2324 0.9332 1
N N7 8 0.0000 0.1765 0.4566 1
N N8 8 0.2500 0.2250 0.7500 1
O O9 16 0.1178 0.0781 0.0756 1
O O10 16 0.2159 0.4079 0.0634 1
O O11 8 0.0000 0.1024 0.8371 1
O O12 8 0.0000 0.1200 0.2416 1
] | 5.449 | 0.0 | 0.6947 | 0.0 |
MP | PH6CNO3 | data_[P8H48C8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1960]
_cell_length_b [9.2478]
_cell_length_c [10.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH6CNO3]
_chemical_formula_sum '[P8 H48 C8 N8 O24]'
_cell_volume [865.8420]
_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
[
P P0 8 0.2349 0.1274 0.0628 1
H H1 8 0.0005 0.2009 0.1523 1
H H2 8 0.0088 0.0546 0.3543 1
H H3 8 0.0089 0.0107 0.1298 1
H H4 8 0.1403 0.1848 0.3483 1
H H5 8 0.1824 0.0080 0.3229 1
H H6 8 0.2480 0.6410 0.6105 1
C C7 8 0.0708 0.1057 0.1630 1
N N8 8 0.1044 0.0872 0.3056 1
O O9 8 0.1652 0.0007 0.5948 1
O O10 8 0.1866 0.7339 0.6213 1
O O11 8 0.1917 0.1446 0.9201 1
] | 5.777 | 0.075 | 0.7095 | 0.0745 |
MP | K2ScInBr6 | data_[K8Sc4In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5782]
_cell_length_b [11.5782]
_cell_length_c [11.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ScInBr6]
_chemical_formula_sum '[K8 Sc4 In4 Br24]'
_cell_volume [1552.1316]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2299 1
] | 2.329 | 0.021 | 0.4893 | 0.0275 |
MP | LiCuPO4 | data_[Li4Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4926]
_cell_length_b [6.1517]
_cell_length_c [5.0486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li4 Cu4 P4 O16]'
_cell_volume [294.8168]
_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 0.0000 1
Cu Cu1 4 0.1555 0.2500 0.4510 1
P P2 4 0.1900 0.7500 0.4493 1
O O3 8 0.1150 0.5471 0.3309 1
O O4 4 0.1506 0.2500 0.8719 1
O O5 4 0.1669 0.7500 0.7547 1
] | 0.144 | 0.092 | 0.0848 | 0.0871 |
MP | Ba2CuClO2 | data_[Ba6Cu3Cl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3303]
_cell_length_b [4.3303]
_cell_length_c [28.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2CuClO2]
_chemical_formula_sum '[Ba6 Cu3 Cl3 O6]'
_cell_volume [468.1115]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2549 1
Cu Cu1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.4370 1
] | 2.303 | 0.0 | 0.4868 | 0.0 |
MP | Ag2S | data_[Ag4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2415]
_cell_length_b [4.2635]
_cell_length_c [7.6796]
_cell_angle_alpha [89.1485]
_cell_angle_beta [89.5971]
_cell_angle_gamma [68.3810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2S]
_chemical_formula_sum '[Ag4 S2]'
_cell_volume [129.0919]
_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
[
Ag Ag0 2 0.1095 0.1029 0.7299 1
Ag Ag1 1 0.5000 0.5000 0.0000 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
S S3 2 0.2833 0.2925 0.2514 1
] | 1.443 | 0.011 | 0.3857 | 0.0164 |
MP | BaBiBO4 | data_[Ba4Bi4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8167]
_cell_length_b [5.2023]
_cell_length_c [9.8638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBiBO4]
_chemical_formula_sum '[Ba4 Bi4 B4 O16]'
_cell_volume [452.4274]
_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 0.0084 0.2500 0.1830 1
Bi Bi1 4 0.1951 0.2500 0.5613 1
B B2 4 0.1999 0.7500 0.4439 1
O O3 8 0.2064 0.5135 0.3773 1
O O4 4 0.0746 0.7500 0.0839 1
O O5 4 0.1881 0.7500 0.5854 1
] | 3.553 | 0.0 | 0.5888 | 0.0 |
MP | Li3CuF6 | data_[Li36Cu12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5434]
_cell_length_b [8.6596]
_cell_length_c [10.1037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3CuF6]
_chemical_formula_sum '[Li36 Cu12 F72]'
_cell_volume [1268.6388]
_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
[
Li Li0 8 0.0228 0.3480 0.0392 1
Li Li1 8 0.1416 0.1473 0.2675 1
Li Li2 8 0.1665 0.2905 0.5516 1
Li Li3 8 0.2014 0.1416 0.9321 1
Li Li4 4 0.0000 0.1879 0.7500 1
Cu Cu5 8 0.1632 0.4979 0.7957 1
Cu Cu6 4 0.0000 0.0000 0.0000 1
F F7 8 0.0718 0.1660 0.9345 1
F F8 8 0.0724 0.0084 0.6655 1
F F9 8 0.0763 0.1622 0.4361 1
F F10 8 0.0791 0.4911 0.4333 1
F F11 8 0.0945 0.3403 0.6971 1
F F12 8 0.1014 0.3416 0.1954 1
F F13 8 0.2298 0.3390 0.3895 1
F F14 8 0.2388 0.3452 0.8925 1
F F15 8 0.2477 0.0214 0.3371 1
] | 0.884 | 0.001 | 0.293 | 0.0024 |
MP | La2Ti2O7 | data_[La8Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9042]
_cell_length_b [25.8475]
_cell_length_c [5.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2Ti2O7]
_chemical_formula_sum '[La8 Ti8 O28]'
_cell_volume [572.8476]
_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 0.0000 0.2971 0.1513 1
La La1 4 0.0000 0.4492 0.7325 1
Ti Ti2 4 0.0000 0.0624 0.7383 1
Ti Ti3 4 0.0000 0.1627 0.1980 1
O O4 4 0.0000 0.0133 0.4828 1
O O5 4 0.0000 0.0915 0.0650 1
O O6 4 0.0000 0.1196 0.5640 1
O O7 4 0.0000 0.2014 0.9338 1
O O8 4 0.0000 0.2200 0.4102 1
O O9 4 0.0000 0.3474 0.7485 1
O O10 4 0.0000 0.4505 0.2801 1
] | 2.917 | 0.008 | 0.5416 | 0.0128 |
MP | KNaTiO3 | data_[K4Na4Ti4O12]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8468]
_cell_length_b [11.1187]
_cell_length_c [5.5126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNaTiO3]
_chemical_formula_sum '[K4 Na4 Ti4 O12]'
_cell_volume [355.3604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2629 0.7500 1
Na Na1 4 0.0000 0.4224 0.2500 1
Ti Ti2 4 0.0000 0.0529 0.2500 1
O O3 8 0.2139 0.0245 0.9954 1
O O4 4 0.0000 0.2132 0.2500 1
] | 3.542 | 0.0 | 0.5881 | 0.0 |
MP | H8S(NO2)2 | data_[H32S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [7.7925]
_cell_length_b [6.1010]
_cell_length_c [10.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8S(NO2)2]
_chemical_formula_sum '[H32 S4 N8 O16]'
_cell_volume [509.7208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1099 0.6129 0.3183 1
H H1 8 0.1752 0.1116 0.0393 1
H H2 4 0.0067 0.7500 0.2050 1
H H3 4 0.0758 0.2500 0.6483 1
H H4 4 0.0984 0.2500 0.1634 1
H H5 4 0.1873 0.7500 0.6310 1
S S6 4 0.2425 0.2500 0.4195 1
N N7 4 0.0370 0.7500 0.2981 1
N N8 4 0.1902 0.2500 0.0943 1
O O9 8 0.1758 0.5484 0.8670 1
O O10 4 0.0568 0.2500 0.3875 1
O O11 4 0.2326 0.7500 0.0585 1
] | 4.951 | 0.019 | 0.6707 | 0.0254 |
MP | AgClO2 | data_[Ag4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [6.1295]
_cell_length_b [7.0701]
_cell_length_c [6.2825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [AgClO2]
_chemical_formula_sum '[Ag4 Cl4 O8]'
_cell_volume [272.2570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.1089 0.2500 1
Cl Cl1 4 0.0000 0.3526 0.7500 1
O O2 8 0.1511 0.2201 0.6065 1
] | 0.963 | 0.264 | 0.3081 | 0.1907 |
MP | Tl3FeF6 | data_[Tl12Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2249]
_cell_length_b [9.2249]
_cell_length_c [9.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl3FeF6]
_chemical_formula_sum '[Tl12 Fe4 F24]'
_cell_volume [785.0374]
_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 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2130 1
] | 2.624 | 0.0 | 0.5168 | 0.0 |
MP | TlCl2 | data_[Tl8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.1649]
_cell_length_b [7.1649]
_cell_length_c [15.9437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TlCl2]
_chemical_formula_sum '[Tl8 Cl16]'
_cell_volume [818.4753]
_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
[
Tl Tl0 4 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Cl Cl2 16 0.1564 0.2547 0.3349 1
] | 2.247 | 0.0 | 0.4812 | 0.0 |
MP | AgSb2F12 | data_[Ag1Sb2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4303]
_cell_length_b [5.6063]
_cell_length_c [9.0343]
_cell_angle_alpha [75.9645]
_cell_angle_beta [88.5335]
_cell_angle_gamma [65.2862]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgSb2F12]
_chemical_formula_sum '[Ag1 Sb2 F12]'
_cell_volume [241.4889]
_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
[
Ag Ag0 1 0.5000 0.5000 0.5000 1
Sb Sb1 2 0.2691 0.9885 0.7650 1
F F2 2 0.1137 0.7956 0.2896 1
F F3 2 0.2082 0.7597 0.9370 1
F F4 2 0.2272 0.7729 0.6275 1
F F5 2 0.3062 0.2280 0.5676 1
F F6 2 0.3063 0.2309 0.8657 1
F F7 2 0.3526 0.2266 0.2286 1
] | 0.54 | 0.0 | 0.2156 | 0.0 |
MP | TiMn3Te2(PO4)6 | data_[Ti3Mn9Te6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8681]
_cell_length_b [8.8681]
_cell_length_c [21.8044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiMn3Te2(PO4)6]
_chemical_formula_sum '[Ti3 Mn9 Te6 P18 O72]'
_cell_volume [1485.0370]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1468 1
Mn Mn1 3 0.0000 0.0000 0.3440 1
Mn Mn2 3 0.0000 0.0000 0.6511 1
Mn Mn3 3 0.0000 0.0000 0.8375 1
Te Te4 3 0.0000 0.0000 0.4888 1
Te Te5 3 0.0000 0.0000 0.9813 1
P P6 9 0.0013 0.2946 0.2503 1
P P7 9 0.0028 0.6962 0.7531 1
O O8 9 0.0029 0.8320 0.0865 1
O O9 9 0.0036 0.2173 0.3111 1
O O10 9 0.0068 0.7853 0.6936 1
O O11 9 0.0149 0.1757 0.9208 1
O O12 9 0.1212 0.6753 0.4783 1
O O13 9 0.1565 0.4781 0.2383 1
O O14 9 0.1590 0.4694 0.8619 1
O O15 9 0.1669 0.6696 0.0896 1
] | 1.362 | 0.086 | 0.374 | 0.0827 |
MP | Ca3Er3Ge2BO13 | data_[Ca6Er6Ge4B2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [7.4075]
_cell_length_b [7.4077]
_cell_length_c [10.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Ca3Er3Ge2BO13]
_chemical_formula_sum '[Ca6 Er6 Ge4 B2 O26]'
_cell_volume [575.6188]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2293 0.7303 0.0021 1
Ca Ca1 2 0.0000 0.5000 0.2314 1
Er Er2 4 0.2276 0.2720 0.0019 1
Er Er3 2 0.0000 0.5000 0.7742 1
Ge Ge4 2 0.0000 0.0000 0.2460 1
Ge Ge5 2 0.0000 0.0000 0.7470 1
B B6 2 0.0000 0.5000 0.5038 1
O O7 4 0.0055 0.6629 0.5887 1
O O8 4 0.0089 0.1997 0.8463 1
O O9 4 0.0142 0.1935 0.1483 1
O O10 4 0.1649 0.5068 0.4246 1
O O11 4 0.1963 0.9908 0.6477 1
O O12 4 0.1968 0.9865 0.3434 1
O O13 2 0.0000 0.5000 0.9914 1
] | 3.89 | 0.0 | 0.6109 | 0.0 |
MP | Li6Mn(FeO3)2 | data_[Li12Mn2Fe4O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2278]
_cell_length_b [6.1517]
_cell_length_c [14.7990]
_cell_angle_alpha [94.4701]
_cell_angle_beta [94.8733]
_cell_angle_gamma [105.0717]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Mn(FeO3)2]
_chemical_formula_sum '[Li12 Mn2 Fe4 O12]'
_cell_volume [281.1909]
_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 0.1758 0.1928 0.6738 1
Li Li1 4 0.1866 0.8617 0.0074 1
Li Li2 4 0.1920 0.5281 0.3384 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
Fe Fe4 4 0.0012 0.3294 0.1654 1
O O5 4 0.1204 0.6462 0.0987 1
O O6 4 0.1255 0.9840 0.7641 1
O O7 4 0.1291 0.3172 0.4313 1
] | 2.891 | 0.056 | 0.5395 | 0.0594 |
MP | NaTmO2 | data_[Na8Tm8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6202]
_cell_length_b [13.1189]
_cell_length_c [5.8809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTmO2]
_chemical_formula_sum '[Na8 Tm8 O16]'
_cell_volume [429.4897]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3194 0.2500 1
Na Na1 4 0.0000 0.4442 0.7500 1
Tm Tm2 4 0.0000 0.0669 0.2500 1
Tm Tm3 4 0.0000 0.1930 0.7500 1
O O4 8 0.2026 0.9365 0.2060 1
O O5 8 0.2285 0.8120 0.7077 1
] | 4.038 | 0.0 | 0.6201 | 0.0 |
MP | CaAs2HF13 | data_[Ca4As8H4F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7179]
_cell_length_b [9.4827]
_cell_length_c [10.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAs2HF13]
_chemical_formula_sum '[Ca4 As8 H4 F52]'
_cell_volume [957.6568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2472 0.6683 0.0005 1
As As1 4 0.0094 0.1560 0.3136 1
As As2 4 0.4894 0.1553 0.6858 1
H H3 4 0.3111 0.5241 0.4491 1
F F4 4 0.0384 0.7467 0.0542 1
F F5 4 0.0465 0.0632 0.1861 1
F F6 4 0.1033 0.7239 0.7958 1
F F7 4 0.1110 0.0346 0.4280 1
F F8 4 0.1452 0.5522 0.1896 1
F F9 4 0.1529 0.2312 0.8309 1
F F10 4 0.2546 0.5733 0.4952 1
F F11 4 0.3450 0.2340 0.1705 1
F F12 4 0.3586 0.5508 0.8121 1
F F13 4 0.3863 0.0343 0.5729 1
F F14 4 0.3990 0.7242 0.2050 1
F F15 4 0.4521 0.0622 0.8156 1
F F16 4 0.4617 0.7479 0.9457 1
] | 4.839 | 0.0 | 0.6649 | 0.0 |
MP | CsFeBr4 | data_[Cs4Fe4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6020]
_cell_length_b [7.7726]
_cell_length_c [10.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsFeBr4]
_chemical_formula_sum '[Cs4 Fe4 Br16]'
_cell_volume [1000.3599]
_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 0.1836 0.2500 0.6586 1
Fe Fe1 4 0.0632 0.2500 0.1914 1
Br Br2 8 0.0824 0.0029 0.3258 1
Br Br3 4 0.1065 0.7500 0.9019 1
Br Br4 4 0.1982 0.2500 0.0327 1
] | 1.078 | 0.0 | 0.3287 | 0.0 |
MP | KCd2H8C10N15O4 | data_[K2Cd4H16C20N30O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5252]
_cell_length_b [11.6118]
_cell_length_c [11.6186]
_cell_angle_alpha [115.7362]
_cell_angle_beta [116.5442]
_cell_angle_gamma [96.2776]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCd2H8C10N15O4]
_chemical_formula_sum '[K2 Cd4 H16 C20 N30 O8]'
_cell_volume [1160.8130]
_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 1 0.0031 0.5000 0.5019 1
K K1 1 0.5000 0.0017 0.5034 1
Cd Cd2 1 0.2415 0.2421 0.5058 1
Cd Cd3 1 0.2579 0.7596 0.9957 1
Cd Cd4 1 0.7461 0.7495 0.5126 1
Cd Cd5 1 0.7569 0.2532 0.9925 1
H H6 1 0.1784 0.4199 0.0720 1
H H7 1 0.2913 0.5185 0.0003 1
H H8 1 0.3205 0.1904 0.9389 1
H H9 1 0.3809 0.4688 0.8236 1
H H10 1 0.4236 0.1892 0.0839 1
H H11 1 0.4473 0.6176 0.0921 1
H H12 1 0.4811 0.4796 0.7655 1
H H13 1 0.5184 0.2749 0.9944 1
H H14 1 0.6270 0.4241 0.0792 1
H H15 1 0.6471 0.5743 0.2020 1
H H16 1 0.6600 0.5773 0.7557 1
H H17 1 0.6758 0.7645 0.0422 1
H H18 1 0.6920 0.7131 0.2192 1
H H19 1 0.7679 0.6774 0.0458 1
H H20 1 0.8519 0.9434 0.2934 1
H H21 1 0.9419 0.8520 0.2936 1
C C22 1 0.0132 0.2303 0.6099 1
C C23 1 0.0293 0.1626 0.0001 1
C C24 1 0.0696 0.8562 0.5946 1
C C25 1 0.1389 0.7362 0.2110 1
C C26 1 0.1605 0.0285 0.9997 1
C C27 1 0.2277 0.0107 0.6052 1
C C28 1 0.2608 0.4756 0.4017 1
C C29 1 0.3789 0.7696 0.7843 1
C C30 1 0.4067 0.6226 0.3933 1
C C31 1 0.4754 0.2610 0.4001 1
C C32 1 0.5250 0.9272 0.7870 1
C C33 1 0.5940 0.9839 0.2142 1
C C34 1 0.6203 0.4042 0.3881 1
C C35 1 0.7380 0.1391 0.2133 1
C C36 1 0.7701 0.3789 0.7826 1
C C37 1 0.8412 0.8413 0.8725 1
C C38 1 0.8592 0.0731 0.5990 1
C C39 1 0.9284 0.5252 0.7882 1
C C40 1 0.9759 0.9760 0.1347 1
C C41 1 0.9839 0.5948 0.2151 1
N N42 1 0.0347 0.5797 0.8084 1
N N43 1 0.0425 0.7099 0.2351 1
N N44 1 0.0677 0.0679 0.2580 1
N N45 1 0.0760 0.2805 0.5751 1
N N46 1 0.1340 0.1336 0.9981 1
N N47 1 0.1880 0.9484 0.6575 1
N N48 1 0.1950 0.9373 0.0012 1
N N49 1 0.2189 0.4170 0.4453 1
N N50 1 0.2259 0.7723 0.1929 1
N N51 1 0.2790 0.0750 0.5724 1
N N52 1 0.2901 0.5317 0.3382 1
N N53 1 0.2964 0.7211 0.8011 1
N N54 1 0.4208 0.2236 0.4496 1
N N55 1 0.4689 0.8084 0.7589 1
N N56 1 0.4949 0.9209 0.1993 1
N N57 1 0.5051 0.7055 0.4272 1
N N58 1 0.5275 0.2879 0.3317 1
N N59 1 0.5828 0.0304 0.8055 1
N N60 1 0.7033 0.5030 0.4234 1
N N61 1 0.7106 0.0419 0.2354 1
N N62 1 0.7240 0.2943 0.7974 1
N N63 1 0.7725 0.9706 0.5519 1
N N64 1 0.7755 0.2269 0.1975 1
N N65 1 0.8067 0.8054 0.7466 1
N N66 1 0.8070 0.4737 0.7610 1
N N67 1 0.8698 0.8700 0.0053 1
N N68 1 0.9200 0.4971 0.2006 1
N N69 1 0.9375 0.1967 0.0018 1
N N70 1 0.9517 0.1916 0.6637 1
N N71 1 0.9676 0.7700 0.5504 1
O O72 1 0.3538 0.5803 0.9981 1
O O73 1 0.4100 0.1822 0.9913 1
O O74 1 0.4102 0.4136 0.7580 1
O O75 1 0.5620 0.5664 0.7190 1
O O76 1 0.5821 0.3337 0.9859 1
O O77 1 0.6429 0.6652 0.2477 1
O O78 1 0.6875 0.6867 0.0530 1
O O79 1 0.9120 0.9124 0.3549 1
] | 0.015 | 0.277 | 0.0146 | 0.1973 |
MP | AlHO2 | data_[Al2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9627]
_cell_length_b [3.7382]
_cell_length_c [6.8036]
_cell_angle_alpha [80.2525]
_cell_angle_beta [78.3555]
_cell_angle_gamma [89.6356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlHO2]
_chemical_formula_sum '[Al2 H2 O4]'
_cell_volume [72.7047]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.3704 0.7954 0.3266 1
Al Al1 1 0.6997 0.2043 0.6371 1
H H2 1 0.0298 0.0356 0.9721 1
H H3 1 0.3381 0.6889 0.7334 1
O O4 1 0.1036 0.1422 0.8180 1
O O5 1 0.2733 0.2655 0.4399 1
O O6 1 0.6175 0.7070 0.6221 1
O O7 1 0.9310 0.8426 0.1899 1
] | 4.405 | 0.175 | 0.6416 | 0.1414 |
MP | NaLaS2 | data_[Na1La1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2020]
_cell_length_b [4.2020]
_cell_length_c [5.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaLaS2]
_chemical_formula_sum '[Na1 La1 S2]'
_cell_volume [99.8586]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
La La1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.0000 1
] | 0.864 | 0.072 | 0.289 | 0.0722 |
MP | Cs2LiNbS4 | data_[Cs4Li2Nb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0277]
_cell_length_b [7.4576]
_cell_length_c [9.9646]
_cell_angle_alpha [97.0151]
_cell_angle_beta [92.5739]
_cell_angle_gamma [91.3279]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2LiNbS4]
_chemical_formula_sum '[Cs4 Li2 Nb2 S8]'
_cell_volume [517.5907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1291 0.2014 0.6569 1
Cs Cs1 2 0.3014 0.7541 0.0063 1
Li Li2 2 0.4035 0.6775 0.5715 1
Nb Nb3 2 0.2166 0.2923 0.2501 1
S S4 2 0.0838 0.7004 0.6688 1
S S5 2 0.1984 0.2524 0.0189 1
S S6 2 0.3789 0.0628 0.3305 1
S S7 2 0.3949 0.5532 0.3252 1
] | 2.458 | 0.0 | 0.5017 | 0.0 |
MP | Sr2Fe3Sb(PO4)6 | data_[Sr6Fe9Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6067]
_cell_length_b [8.6067]
_cell_length_c [22.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr2Fe3Sb(PO4)6]
_chemical_formula_sum '[Sr6 Fe9 Sb3 P18 O72]'
_cell_volume [1474.0461]
_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
[
Sr Sr0 3 0.0000 0.0000 0.4956 1
Sr Sr1 3 0.0000 0.0000 1.0000 1
Fe Fe2 3 0.0000 0.0000 0.1500 1
Fe Fe3 3 0.0000 0.0000 0.3496 1
Fe Fe4 3 0.0000 0.0000 0.8508 1
Sb Sb5 3 0.0000 0.0000 0.6498 1
P P6 9 0.0436 0.6672 0.4182 1
P P7 9 0.0488 0.3792 0.9171 1
O O8 9 0.0205 0.1896 0.9094 1
O O9 9 0.0268 0.8346 0.4083 1
O O10 9 0.0426 0.2146 0.1955 1
O O11 9 0.0433 0.8285 0.6939 1
O O12 9 0.1584 0.4559 0.9724 1
O O13 9 0.1634 0.7051 0.4712 1
O O14 9 0.1689 0.6941 0.7571 1
O O15 9 0.1725 0.4795 0.2583 1
] | 2.311 | 0.005 | 0.4876 | 0.0088 |
MP | Cs2As2Se6O | data_[Cs8As8Se24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0048]
_cell_length_b [5.7904]
_cell_length_c [12.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2As2Se6O]
_chemical_formula_sum '[Cs8 As8 Se24 O4]'
_cell_volume [1448.1791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0770 0.4957 0.9466 1
As As1 8 0.1796 0.9685 0.7853 1
Se Se2 8 0.0585 0.0393 0.1806 1
Se Se3 8 0.1877 0.5497 0.8126 1
Se Se4 8 0.1940 0.9985 0.6026 1
O O5 4 0.0000 0.0808 0.7500 1
] | 0.672 | 0.131 | 0.2479 | 0.114 |
MP | BaGa2SiS6 | data_[Ba1Ga2Si1S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2214]
_cell_length_b [6.3315]
_cell_length_c [6.4375]
_cell_angle_alpha [100.1070]
_cell_angle_beta [102.6722]
_cell_angle_gamma [98.7247]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGa2SiS6]
_chemical_formula_sum '[Ba1 Ga2 Si1 S6]'
_cell_volume [238.7418]
_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 0.4597 0.4550 0.4490 1
Ga Ga1 1 0.2661 0.9892 0.8579 1
Ga Ga2 1 0.9992 0.8457 0.2647 1
Si Si3 1 0.8473 0.2708 0.9952 1
S S4 1 0.0399 0.7200 0.5801 1
S S5 1 0.1592 0.3260 0.9067 1
S S6 1 0.3411 0.9063 0.1928 1
S S7 1 0.5933 0.0518 0.7357 1
S S8 1 0.7178 0.5676 0.0280 1
S S9 1 0.8925 0.1837 0.3060 1
] | 3.091 | 0.0 | 0.5553 | 0.0 |
MP | CsMo2P3O13 | data_[Cs2Mo4P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8403]
_cell_length_b [8.6319]
_cell_length_c [9.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsMo2P3O13]
_chemical_formula_sum '[Cs2 Mo4 P6 O26]'
_cell_volume [609.4066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.5000 0.2285 0.2500 1
Mo Mo1 4 0.2094 0.2348 0.5677 1
P P2 4 0.1480 0.4398 0.8622 1
P P3 2 0.0000 0.0446 0.2500 1
O O4 4 0.0544 0.3282 0.9493 1
O O5 4 0.1172 0.0526 0.6689 1
O O6 4 0.1215 0.1489 0.3603 1
O O7 4 0.2584 0.4388 0.4586 1
O O8 4 0.2605 0.3588 0.7650 1
O O9 4 0.4166 0.1657 0.5810 1
O O10 2 0.0000 0.4651 0.2500 1
] | 0.56 | 0.004 | 0.2208 | 0.0073 |
MP | C | data_[C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.3214]
_cell_length_b [14.0764]
_cell_length_c [9.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [C]
_chemical_formula_sum '[C120]'
_cell_volume [1124.1025]
_cell_formula_units_Z [120]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0070 0.1630 0.3442 1
C C1 8 0.0631 0.7489 0.1246 1
C C2 8 0.0776 0.9119 0.4296 1
C C3 8 0.0950 0.2524 0.0785 1
C C4 8 0.1274 0.7851 0.2632 1
C C5 8 0.1429 0.4700 0.4261 1
C C6 8 0.1534 0.1454 0.2836 1
C C7 8 0.1820 0.5511 0.3523 1
C C8 8 0.1855 0.3792 0.3797 1
C C9 8 0.1876 0.9555 0.3251 1
C C10 8 0.1932 0.6378 0.4278 1
C C11 8 0.2259 0.8747 0.2395 1
C C12 8 0.2293 0.0489 0.2759 1
C C13 8 0.2303 0.2101 0.1652 1
C C14 4 0.1613 0.7552 0.0000 1
C C15 4 0.2157 0.3196 0.5000 1
] | 0.304 | 0.531 | 0.1461 | 0.3076 |
MP | Al6C3N2 | data_[Al6C3N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1648]
_cell_length_b [3.4794]
_cell_length_c [9.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al6C3N2]
_chemical_formula_sum '[Al6 C3 N2]'
_cell_volume [130.9573]
_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
[
Al Al0 1 0.0721 0.5000 0.6077 1
Al Al1 1 0.1622 0.0000 0.9362 1
Al Al2 1 0.2769 0.5000 0.2500 1
Al Al3 1 0.5124 0.0000 0.4874 1
Al Al4 1 0.6284 0.5000 0.8565 1
Al Al5 1 0.7577 0.0000 0.1648 1
C C6 1 0.1052 0.5000 0.8186 1
C C7 1 0.2617 0.0000 0.1619 1
C C8 1 0.7033 0.5000 0.4213 1
N N9 1 0.6655 0.0000 0.9474 1
N N10 1 0.8278 0.5000 0.2834 1
] | 0.036 | 0.456 | 0.0291 | 0.2782 |
MP | Rb5FeO4 | data_[Rb20Fe4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0620]
_cell_length_b [12.2057]
_cell_length_c [7.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb5FeO4]
_chemical_formula_sum '[Rb20 Fe4 O16]'
_cell_volume [952.9338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0107 0.5782 0.2711 1
Rb Rb1 4 0.1491 0.1763 0.8329 1
Rb Rb2 4 0.2360 0.7040 0.9953 1
Rb Rb3 4 0.3681 0.0686 0.5496 1
Rb Rb4 4 0.4946 0.1347 0.0761 1
Fe Fe5 4 0.2532 0.5328 0.6159 1
O O6 4 0.1067 0.6142 0.6544 1
O O7 4 0.2399 0.1200 0.1934 1
O O8 4 0.2697 0.5349 0.3480 1
O O9 4 0.3948 0.6000 0.7591 1
] | 1.434 | 0.0 | 0.3844 | 0.0 |
MP | TiNb2Zn(PbO3)4 | data_[Ti2Nb4Zn2Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7583]
_cell_length_b [5.7104]
_cell_length_c [16.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiNb2Zn(PbO3)4]
_chemical_formula_sum '[Ti2 Nb4 Zn2 Pb8 O24]'
_cell_volume [551.2667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0257 0.5000 0.8707 1
Nb Nb1 2 0.4762 0.0000 0.6232 1
Nb Nb2 2 0.4896 0.0000 0.1176 1
Zn Zn3 2 0.4933 0.0000 0.3725 1
Pb Pb4 2 0.0483 0.0000 0.9832 1
Pb Pb5 2 0.4443 0.5000 0.2683 1
Pb Pb6 2 0.4627 0.5000 0.7523 1
Pb Pb7 2 0.4942 0.5000 0.4669 1
O O8 4 0.2471 0.2515 0.8721 1
O O9 4 0.2531 0.2533 0.6356 1
O O10 4 0.2582 0.2498 0.1094 1
O O11 4 0.2607 0.2604 0.3732 1
O O12 2 0.0001 0.5000 0.5122 1
O O13 2 0.0131 0.5000 0.7544 1
O O14 2 0.0229 0.5000 0.2312 1
O O15 2 0.4915 0.0000 0.9890 1
] | 0.512 | 0.059 | 0.2083 | 0.0618 |
MP | Na2BiO3 | data_[Na16Bi8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9689]
_cell_length_b [10.3150]
_cell_length_c [11.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2BiO3]
_chemical_formula_sum '[Na16 Bi8 O24]'
_cell_volume [687.8999]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2372 0.0842 0.5014 1
Na Na1 4 0.0000 0.0838 0.7500 1
Na Na2 4 0.2500 0.2500 0.0000 1
Bi Bi3 4 0.0000 0.2497 0.2500 1
Bi Bi4 4 0.0000 0.4175 0.7500 1
O O5 8 0.1028 0.4019 0.1366 1
O O6 8 0.1223 0.1015 0.1378 1
O O7 8 0.1653 0.2563 0.6413 1
] | 1.185 | 0.001 | 0.3466 | 0.0024 |
MP | LiMo3P3O16 | data_[Li2Mo6P6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4657]
_cell_length_b [7.9313]
_cell_length_c [12.7098]
_cell_angle_alpha [79.6445]
_cell_angle_beta [77.8818]
_cell_angle_gamma [81.0157]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMo3P3O16]
_chemical_formula_sum '[Li2 Mo6 P6 O32]'
_cell_volume [622.1057]
_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 0.4193 0.6499 0.6811 1
Mo Mo1 2 0.0380 0.2013 0.1521 1
Mo Mo2 2 0.2071 0.2123 0.5271 1
Mo Mo3 2 0.3980 0.7503 0.1655 1
P P4 2 0.0544 0.4907 0.3125 1
P P5 2 0.3073 0.8401 0.4331 1
P P6 2 0.4399 0.8445 0.8895 1
O O7 2 0.0509 0.6440 0.7311 1
O O8 2 0.0607 0.2858 0.0181 1
O O9 2 0.0960 0.7740 0.4929 1
O O10 2 0.1224 0.9783 0.1581 1
O O11 2 0.1321 0.4187 0.6122 1
O O12 2 0.1427 0.6172 0.2112 1
O O13 2 0.2071 0.0529 0.6367 1
O O14 2 0.2351 0.3980 0.3722 1
O O15 2 0.2841 0.8044 0.8202 1
O O16 2 0.2922 0.0385 0.4172 1
O O17 2 0.3359 0.2390 0.1623 1
O O18 2 0.3715 0.7583 0.0072 1
O O19 2 0.3751 0.7858 0.3202 1
O O20 2 0.4093 0.4231 0.8258 1
O O21 2 0.4343 0.0404 0.8826 1
O O22 2 0.4715 0.7511 0.5064 1
] | 1.684 | 0.022 | 0.4179 | 0.0285 |
MP | Li4Mn3Fe(PO4)4 | data_[Li8Mn6Fe2P8O32]
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
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 [7.7907]
_cell_length_b [7.7936]
_cell_length_c [10.5341]
_cell_angle_alpha [90.0362]
_cell_angle_beta [90.0744]
_cell_angle_gamma [104.2622]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3Fe(PO4)4]
_chemical_formula_sum '[Li8 Mn6 Fe2 P8 O32]'
_cell_volume [619.8920]
_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 0.2501 0.7504 0.0003 1
Li Li1 2 0.2501 0.2496 0.5003 1
Li Li2 1 0.0000 0.0000 0.0000 1
Li Li3 1 0.0000 0.5000 0.5000 1
Li Li4 1 0.5000 0.0000 0.5000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Mn Mn6 2 0.1379 0.3882 0.2186 1
Mn Mn7 2 0.3614 0.6117 0.7188 1
Mn Mn8 2 0.3615 0.1117 0.7815 1
Fe Fe9 2 0.1394 0.8897 0.2818 1
P P10 2 0.0790 0.3291 0.9065 1
P P11 2 0.0808 0.8326 0.5917 1
P P12 2 0.4176 0.6695 0.4074 1
P P13 2 0.4185 0.1686 0.0930 1
O O14 2 0.0191 0.2693 0.0438 1
O O15 2 0.0196 0.7710 0.4548 1
O O16 2 0.0852 0.1306 0.3382 1
O O17 2 0.0881 0.6372 0.1630 1
O O18 2 0.1126 0.1620 0.8370 1
O O19 2 0.1134 0.6650 0.6615 1
O O20 2 0.2402 0.4902 0.9033 1
O O21 2 0.2428 0.9921 0.5959 1
O O22 2 0.2580 0.0080 0.0970 1
O O23 2 0.2582 0.5076 0.4044 1
O O24 2 0.3803 0.8352 0.3375 1
O O25 2 0.3853 0.3364 0.1621 1
O O26 2 0.4135 0.8646 0.8380 1
O O27 2 0.4150 0.3636 0.6622 1
O O28 2 0.4796 0.2299 0.9560 1
O O29 2 0.4800 0.7314 0.5440 1
] | 3.566 | 0.002 | 0.5897 | 0.0042 |
MP | Li4Ti3V3(CuO8)2 | data_[Li4Ti3V3Cu2O16]
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
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8383]
_cell_length_b [5.8738]
_cell_length_c [9.8120]
_cell_angle_alpha [91.1502]
_cell_angle_beta [92.4088]
_cell_angle_gamma [118.8803]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti3V3(CuO8)2]
_chemical_formula_sum '[Li4 Ti3 V3 Cu2 O16]'
_cell_volume [294.0619]
_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 0.0202 0.0067 0.5034 1
Li Li1 1 0.0218 0.0219 0.0048 1
Li Li2 1 0.3215 0.6610 0.1039 1
Li Li3 1 0.6536 0.3221 0.6040 1
Ti Ti4 1 0.1560 0.8192 0.7797 1
Ti Ti5 1 0.1923 0.3466 0.7804 1
Ti Ti6 1 0.3438 0.1914 0.2799 1
V V7 1 0.6692 0.8514 0.7941 1
V V8 1 0.8187 0.1498 0.2849 1
V V9 1 0.8503 0.6591 0.2921 1
Cu Cu10 1 0.3333 0.6669 0.5065 1
Cu Cu11 1 0.6675 0.3291 0.0060 1
O O12 1 0.0077 0.5075 0.6826 1
O O13 1 0.1556 0.3200 0.3924 1
O O14 1 0.1732 0.8354 0.3953 1
O O15 1 0.3319 0.1711 0.8944 1
O O16 1 0.3411 0.6787 0.8952 1
O O17 1 0.4628 0.5087 0.6632 1
O O18 1 0.4699 0.9522 0.6696 1
O O19 1 0.4974 0.4648 0.1678 1
O O20 1 0.5139 0.0174 0.1824 1
O O21 1 0.6731 0.3372 0.3969 1
O O22 1 0.7052 0.8352 0.3883 1
O O23 1 0.8415 0.7067 0.8897 1
O O24 1 0.8436 0.1704 0.8963 1
O O25 1 0.9462 0.4773 0.1651 1
O O26 1 0.9915 0.0034 0.6861 1
O O27 1 0.9972 0.9887 0.1873 1
] | 0.274 | 0.099 | 0.1358 | 0.0922 |
MP | Cs3ScCl6 | data_[Cs24Sc8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.6741]
_cell_length_b [8.3415]
_cell_length_c [13.1338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3ScCl6]
_chemical_formula_sum '[Cs24 Sc8 Cl48]'
_cell_volume [2877.7699]
_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
[
Cs Cs0 8 0.0506 0.2466 0.9347 1
Cs Cs1 8 0.1531 0.3142 0.6444 1
Cs Cs2 8 0.1633 0.1906 0.3014 1
Sc Sc3 4 0.0000 0.2218 0.2500 1
Sc Sc4 4 0.2500 0.2500 0.0000 1
Cl Cl5 8 0.0538 0.0004 0.6918 1
Cl Cl6 8 0.0541 0.4361 0.1871 1
Cl Cl7 8 0.0554 0.2226 0.4237 1
Cl Cl8 8 0.1773 0.4321 0.9231 1
Cl Cl9 8 0.1850 0.0484 0.0362 1
Cl Cl10 8 0.2498 0.1214 0.8261 1
] | 3.984 | 0.0 | 0.6168 | 0.0 |
MP | CuGeI3 | data_[Cu4Ge4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1027]
_cell_length_b [8.1027]
_cell_length_c [10.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CuGeI3]
_chemical_formula_sum '[Cu4 Ge4 I12]'
_cell_volume [721.8121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.2500 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
I I2 8 0.1596 0.3404 0.0000 1
I I3 4 0.0000 0.0000 0.2500 1
] | 0.089 | 0.458 | 0.0589 | 0.2791 |
MP | KH5S2O9 | data_[K4H20S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4914]
_cell_length_b [13.7049]
_cell_length_c [8.5988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH5S2O9]
_chemical_formula_sum '[K4 H20 S8 O36]'
_cell_volume [842.8727]
_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 0.0953 0.5317 0.7754 1
H H1 4 0.1472 0.2256 0.4679 1
H H2 4 0.3063 0.7255 0.0499 1
H H3 4 0.3782 0.0673 0.9856 1
H H4 4 0.4509 0.7062 0.7030 1
H H5 4 0.4574 0.6693 0.2158 1
S S6 4 0.0090 0.2017 0.1222 1
S S7 4 0.4034 0.0248 0.7459 1
O O8 4 0.0562 0.6173 0.4822 1
O O9 4 0.0819 0.1743 0.2944 1
O O10 4 0.1356 0.7204 0.9055 1
O O11 4 0.1843 0.2475 0.0834 1
O O12 4 0.2549 0.0044 0.5981 1
O O13 4 0.2985 0.0663 0.8669 1
O O14 4 0.4335 0.7285 0.1422 1
O O15 4 0.4602 0.5989 0.7693 1
O O16 4 0.4967 0.0661 0.1777 1
] | 5.672 | 0.0 | 0.7049 | 0.0 |
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