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 | LiCo2OF3 | data_[Li4Co8O4F12]
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 [6.1149]
_cell_length_b [6.1579]
_cell_length_c [8.5106]
_cell_angle_alpha [89.8562]
_cell_angle_beta [89.9155]
_cell_angle_gamma [89.0856]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCo2OF3]
_chemical_formula_sum '[Li4 Co8 O4 F12]'
_cell_volume [320.4218]
_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 1 0.2474 0.4895 0.2548 1
Li Li1 1 0.4875 0.2508 0.0032 1
Li Li2 1 0.5004 0.7620 0.4952 1
Li Li3 1 0.7384 0.4972 0.7454 1
Co Co4 1 0.0123 0.2421 0.0121 1
Co Co5 1 0.2421 0.0182 0.2539 1
Co Co6 1 0.2500 0.2289 0.6062 1
Co Co7 1 0.2544 0.7738 0.8918 1
Co Co8 1 0.7409 0.0012 0.7342 1
Co Co9 1 0.7428 0.7365 0.1216 1
Co Co10 1 0.7716 0.2365 0.3779 1
Co Co11 1 0.9989 0.7694 0.5015 1
O O12 1 0.0182 0.2661 0.2410 1
O O13 1 0.2449 0.9744 0.4853 1
O O14 1 0.2552 0.0255 0.0143 1
O O15 1 0.7516 0.9802 0.5103 1
F F16 1 0.0105 0.7440 0.2444 1
F F17 1 0.2439 0.5170 0.4987 1
F F18 1 0.2626 0.4932 0.0042 1
F F19 1 0.4838 0.7387 0.2529 1
F F20 1 0.4959 0.2648 0.2465 1
F F21 1 0.5114 0.2551 0.7527 1
F F22 1 0.5174 0.7446 0.7500 1
F F23 1 0.7443 0.0029 0.9844 1
F F24 1 0.7507 0.4778 0.9858 1
F F25 1 0.7588 0.5177 0.5131 1
F F26 1 0.9810 0.7411 0.7593 1
F F27 1 0.9831 0.2503 0.7592 1
] | 1.478 | 0.103 | 0.3906 | 0.095 |
MP | Sr(PO3)2 | data_[Sr8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3125]
_cell_length_b [8.0551]
_cell_length_c [17.7156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(PO3)2]
_chemical_formula_sum '[Sr8 P16 O48]'
_cell_volume [1043.4514]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0192 0.6178 0.3974 1
Sr Sr1 4 0.4834 0.1559 0.1725 1
P P2 4 0.1304 0.5144 0.1927 1
P P3 4 0.2427 0.7095 0.5897 1
P P4 4 0.2697 0.0176 0.3554 1
P P5 4 0.3615 0.1978 0.9593 1
O O6 4 0.0829 0.0667 0.3122 1
O O7 4 0.0903 0.6630 0.5357 1
O O8 4 0.1596 0.1682 0.6793 1
O O9 4 0.1982 0.5892 0.2652 1
O O10 4 0.2112 0.6045 0.1190 1
O O11 4 0.2610 0.6594 0.8826 1
O O12 4 0.2660 0.1332 0.4297 1
O O13 4 0.2698 0.5888 0.6539 1
O O14 4 0.3098 0.1818 0.0407 1
O O15 4 0.3225 0.0559 0.9061 1
O O16 4 0.4236 0.7419 0.5415 1
O O17 4 0.4245 0.0633 0.3048 1
] | 5.463 | 0.0 | 0.6954 | 0.0 |
MP | Fe4OF7 | data_[Fe8O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.3679]
_cell_length_b [6.9024]
_cell_length_c [6.8275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe4OF7]
_chemical_formula_sum '[Fe8 O2 F14]'
_cell_volume [300.0938]
_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 0.2695 0.0000 0.0092 1
Fe Fe1 2 0.0000 0.0000 0.5065 1
Fe Fe2 2 0.5000 0.0000 0.4802 1
O O3 2 0.5000 0.0000 0.1946 1
F F4 8 0.2445 0.2068 0.5008 1
F F5 2 0.0000 0.0000 0.1992 1
F F6 2 0.0000 0.0000 0.8126 1
F F7 2 0.5000 0.0000 0.7852 1
] | 0.731 | 0.082 | 0.2612 | 0.0798 |
MP | KSbF4 | data_[K8Sb8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [11.8201]
_cell_length_b [16.6922]
_cell_length_c [4.6460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [KSbF4]
_chemical_formula_sum '[K8 Sb8 F32]'
_cell_volume [916.6655]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3841 0.5660 1
K K1 4 0.2500 0.2500 0.0000 1
Sb Sb2 4 0.0000 0.1570 0.4298 1
Sb Sb3 4 0.2475 0.5000 0.0130 1
F F4 8 0.1179 0.2435 0.5136 1
F F5 8 0.1326 0.4095 0.0771 1
F F6 8 0.1487 0.0965 0.2067 1
F F7 4 0.0000 0.2085 0.0467 1
F F8 4 0.1744 0.5000 0.6269 1
] | 4.439 | 0.0 | 0.6435 | 0.0 |
MP | Th2S5 | data_[Th8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.6285]
_cell_length_b [10.2317]
_cell_length_c [7.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Th2S5]
_chemical_formula_sum '[Th8 S20]'
_cell_volume [598.5758]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.2331 0.1465 0.0198 1
S S1 8 0.0991 0.3992 0.1496 1
S S2 8 0.1378 0.1083 0.3884 1
S S3 4 0.0000 0.2473 0.7500 1
] | 1.751 | 0.0 | 0.4262 | 0.0 |
MP | Cs2DyAuCl6 | data_[Cs8Dy4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8690]
_cell_length_b [10.8690]
_cell_length_c [10.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2DyAuCl6]
_chemical_formula_sum '[Cs8 Dy4 Au4 Cl24]'
_cell_volume [1284.0011]
_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 0.2500 0.2500 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2435 1
] | 2.167 | 0.1 | 0.473 | 0.0929 |
MP | LaTi6(PO4)9 | data_[La2Ti12P18O72]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9819]
_cell_length_b [12.2992]
_cell_length_c [14.5439]
_cell_angle_alpha [113.2329]
_cell_angle_beta [105.6147]
_cell_angle_gamma [95.2696]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaTi6(PO4)9]
_chemical_formula_sum '[La2 Ti12 P18 O72]'
_cell_volume [1385.8488]
_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
[
La La0 2 0.3329 0.3336 0.1688 1
Ti Ti1 2 0.0334 0.4860 0.1678 1
Ti Ti2 2 0.0463 0.9786 0.1700 1
Ti Ti3 2 0.2866 0.8589 0.4995 1
Ti Ti4 2 0.2891 0.3535 0.4996 1
Ti Ti5 2 0.3635 0.8173 0.8316 1
Ti Ti6 2 0.3767 0.3079 0.8296 1
P P7 2 0.0181 0.7764 0.2641 1
P P8 2 0.0656 0.8233 0.9277 1
P P9 2 0.0680 0.8261 0.6422 1
P P10 2 0.2661 0.5080 0.0229 1
P P11 2 0.2677 0.5102 0.7395 1
P P12 2 0.3143 0.5604 0.4051 1
P P13 2 0.3515 0.1092 0.9301 1
P P14 2 0.4014 0.1543 0.5911 1
P P15 2 0.4057 0.1588 0.3120 1
O O16 2 0.0364 0.3014 0.0975 1
O O17 2 0.0371 0.8343 0.1901 1
O O18 2 0.0405 0.9464 0.7165 1
O O19 2 0.0405 0.1299 0.1440 1
O O20 2 0.0690 0.6521 0.2223 1
O O21 2 0.0765 0.2793 0.4020 1
O O22 2 0.1122 0.9085 0.0462 1
O O23 2 0.1136 0.5317 0.7656 1
O O24 2 0.1154 0.8390 0.5536 1
O O25 2 0.1236 0.5415 0.9603 1
O O26 2 0.1295 0.8548 0.3769 1
O O27 2 0.1540 0.2478 0.7389 1
O O28 2 0.1819 0.0920 0.9339 1
O O29 2 0.2078 0.4730 0.2864 1
O O30 2 0.2092 0.7925 0.7091 1
O O31 2 0.2203 0.4253 0.6213 1
O O32 2 0.2204 0.8025 0.9023 1
O O33 2 0.2253 0.4906 0.1152 1
O O34 2 0.2574 0.0540 0.2636 1
O O35 2 0.2604 0.6796 0.4414 1
O O36 2 0.2944 0.4969 0.4750 1
O O37 2 0.2964 0.3854 0.9558 1
O O38 2 0.3016 0.2082 0.5228 1
O O39 2 0.3067 0.0312 0.5690 1
O O40 2 0.3698 0.6350 0.7648 1
O O41 2 0.3708 0.2815 0.3769 1
O O42 2 0.3723 0.1674 0.8570 1
O O43 2 0.3741 0.4641 0.8120 1
O O44 2 0.4056 0.9876 0.8922 1
O O45 2 0.4102 0.6140 0.0698 1
O O46 2 0.4415 0.1764 0.2178 1
O O47 2 0.4429 0.8620 0.4319 1
O O48 2 0.4434 0.2412 0.7111 1
O O49 2 0.4546 0.8743 0.6269 1
O O50 2 0.4588 0.1940 0.0467 1
O O51 2 0.4843 0.5727 0.3995 1
] | 2.421 | 0.0 | 0.4982 | 0.0 |
MP | Li4Mn3CrCo2(PO4)6 | data_[Li4Mn3Cr1Co2P6O24]
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
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4151]
_cell_length_b [8.4858]
_cell_length_c [8.6045]
_cell_angle_alpha [63.0670]
_cell_angle_beta [63.7772]
_cell_angle_gamma [64.1667]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3CrCo2(PO4)6]
_chemical_formula_sum '[Li4 Mn3 Cr1 Co2 P6 O24]'
_cell_volume [469.6098]
_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 0.2652 0.8486 0.6522 1
Li Li1 1 0.6444 0.2622 0.8546 1
Li Li2 1 0.7410 0.1496 0.3586 1
Li Li3 1 0.8552 0.6471 0.2634 1
Mn Mn4 1 0.1453 0.1463 0.1479 1
Mn Mn5 1 0.3514 0.3546 0.3514 1
Mn Mn6 1 0.6559 0.6525 0.6541 1
Cr Cr7 1 0.8534 0.8507 0.8537 1
Co Co8 1 0.0114 0.0083 0.9882 1
Co Co9 1 0.4912 0.5014 0.5032 1
P P10 1 0.0617 0.7509 0.4452 1
P P11 1 0.2455 0.5479 0.9508 1
P P12 1 0.4430 0.0521 0.7515 1
P P13 1 0.5610 0.9502 0.2481 1
P P14 1 0.7500 0.4425 0.0544 1
P P15 1 0.9368 0.2478 0.5501 1
O O16 1 0.0096 0.8130 0.6099 1
O O17 1 0.0673 0.9200 0.2578 1
O O18 1 0.0914 0.7466 0.9240 1
O O19 1 0.0990 0.3083 0.5075 1
O O20 1 0.1744 0.3886 0.9961 1
O O21 1 0.2506 0.0700 0.9040 1
O O22 1 0.2539 0.6078 0.4295 1
O O23 1 0.3109 0.5223 0.0993 1
O O24 1 0.3921 0.5689 0.7541 1
O O25 1 0.3935 0.0132 0.1853 1
O O26 1 0.4482 0.2409 0.5956 1
O O27 1 0.4634 0.9031 0.6834 1
O O28 1 0.5581 0.0926 0.3115 1
O O29 1 0.5741 0.7518 0.3943 1
O O30 1 0.6048 0.0009 0.8233 1
O O31 1 0.6097 0.4235 0.2512 1
O O32 1 0.6807 0.4610 0.9082 1
O O33 1 0.7421 0.3980 0.5808 1
O O34 1 0.7562 0.9224 0.0887 1
O O35 1 0.8182 0.6047 0.0065 1
O O36 1 0.9031 0.2457 0.0770 1
O O37 1 0.9099 0.6862 0.4588 1
O O38 1 0.9233 0.0901 0.7476 1
O O39 1 0.9528 0.1850 0.4012 1
] | 0.394 | 0.087 | 0.1748 | 0.0835 |
MP | GaS | data_[Ga4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6235]
_cell_length_b [3.6235]
_cell_length_c [17.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaS]
_chemical_formula_sum '[Ga4 S4]'
_cell_volume [197.8806]
_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
[
Ga Ga0 4 0.0000 0.0000 0.1792 1
S S1 4 0.3333 0.6667 0.6170 1
] | 2.018 | 0.001 | 0.4571 | 0.0024 |
MP | LiTi3Nb(PO4)6 | data_[Li3Ti9Nb3P18O72]
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
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6687]
_cell_length_b [8.6687]
_cell_length_c [21.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiTi3Nb(PO4)6]
_chemical_formula_sum '[Li3 Ti9 Nb3 P18 O72]'
_cell_volume [1430.4742]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0054 1
Ti Ti1 3 0.0000 0.0000 0.1452 1
Ti Ti2 3 0.0000 0.0000 0.3603 1
Ti Ti3 3 0.0000 0.0000 0.6403 1
Nb Nb4 3 0.0000 0.0000 0.8562 1
P P5 9 0.0033 0.2906 0.7473 1
P P6 9 0.0034 0.7192 0.2516 1
O O7 9 0.0214 0.8262 0.1931 1
O O8 9 0.0266 0.1953 0.4093 1
O O9 9 0.0270 0.8320 0.9128 1
O O10 9 0.0277 0.1973 0.6925 1
O O11 9 0.1556 0.4692 0.4726 1
O O12 9 0.1643 0.6932 0.9744 1
O O13 9 0.1666 0.6964 0.2572 1
O O14 9 0.1701 0.4773 0.7534 1
] | 2.522 | 0.012 | 0.5076 | 0.0176 |
MP | Nd6Mn(SiS7)2 | data_[Nd6Mn1Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2318]
_cell_length_b [10.2318]
_cell_length_c [5.7066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Nd6Mn(SiS7)2]
_chemical_formula_sum '[Nd6 Mn1 Si2 S14]'
_cell_volume [517.3855]
_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
[
Nd Nd0 3 0.1227 0.3568 0.7499 1
Nd Nd1 3 0.3561 0.2338 0.2484 1
Mn Mn2 1 0.0000 0.0000 0.5114 1
Si Si3 1 0.3333 0.6667 0.1649 1
Si Si4 1 0.6667 0.3333 0.6633 1
S S5 3 0.0842 0.2448 0.2717 1
S S6 3 0.1132 0.5910 0.0204 1
S S7 3 0.2444 0.1624 0.7503 1
S S8 3 0.5227 0.1132 0.5189 1
S S9 1 0.3333 0.6667 0.5335 1
S S10 1 0.6667 0.3333 0.0322 1
] | 1.033 | 0.0 | 0.3208 | 0.0 |
MP | Bi3Sb(WO6)2 | data_[Bi3Sb1W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4761]
_cell_length_b [5.5145]
_cell_length_c [8.9780]
_cell_angle_alpha [107.8575]
_cell_angle_beta [90.1101]
_cell_angle_gamma [90.2083]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi3Sb(WO6)2]
_chemical_formula_sum '[Bi3 Sb1 W2 O12]'
_cell_volume [258.0557]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.0311 0.6455 0.3468 1
Bi Bi1 1 0.4696 0.1420 0.3455 1
Bi Bi2 1 0.9708 0.2891 0.6562 1
Sb Sb3 1 0.5356 0.7817 0.6384 1
W W4 1 0.5005 0.5276 0.9988 1
W W5 1 0.9999 0.0272 0.9995 1
O O6 1 0.0807 0.1828 0.2181 1
O O7 1 0.2300 0.0046 0.4975 1
O O8 1 0.2442 0.7815 0.9637 1
O O9 1 0.2487 0.2842 0.9622 1
O O10 1 0.2774 0.5110 0.4998 1
O O11 1 0.4209 0.6827 0.2173 1
O O12 1 0.5786 0.4677 0.7842 1
O O13 1 0.7279 0.9924 0.5024 1
O O14 1 0.7470 0.3217 0.0398 1
O O15 1 0.7499 0.8227 0.0406 1
O O16 1 0.7664 0.5049 0.5051 1
O O17 1 0.9208 0.9663 0.7842 1
] | 1.404 | 0.008 | 0.3801 | 0.0128 |
MP | CoN6(ClO)2 | data_[Co4N24Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5435]
_cell_length_b [8.6591]
_cell_length_c [9.3436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoN6(ClO)2]
_chemical_formula_sum '[Co4 N24 Cl8 O8]'
_cell_volume [765.5000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0866 0.7500 1
N N1 8 0.0071 0.2826 0.6444 1
N N2 8 0.1051 0.2854 0.7694 1
N N3 4 0.0000 0.1468 0.2500 1
N N4 4 0.0000 0.3009 0.2500 1
Cl Cl5 8 0.1733 0.0113 0.4144 1
O O6 8 0.0871 0.3670 0.3405 1
] | 0.046 | 1.091 | 0.0353 | 0.4773 |
MP | KTiSi3O11 | data_[K4Ti4Si12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
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 [7.2925]
_cell_length_b [9.9463]
_cell_length_c [13.0336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KTiSi3O11]
_chemical_formula_sum '[K4 Ti4 Si12 O44]'
_cell_volume [944.9222]
_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 0.2384 0.2141 0.0992 1
Ti Ti1 4 0.2307 0.7065 0.2954 1
Si Si2 4 0.0802 0.1020 0.8316 1
Si Si3 4 0.2259 0.7124 0.5530 1
Si Si4 4 0.4869 0.0621 0.8268 1
O O5 4 0.0169 0.6482 0.5609 1
O O6 4 0.0213 0.6786 0.7639 1
O O7 4 0.0743 0.5614 0.3212 1
O O8 4 0.2453 0.7282 0.9381 1
O O9 4 0.2597 0.6788 0.1457 1
O O10 4 0.2955 0.5057 0.8900 1
O O11 4 0.2971 0.1478 0.8448 1
O O12 4 0.3710 0.5860 0.5737 1
O O13 4 0.4165 0.6287 0.7752 1
O O14 4 0.4236 0.0183 0.5900 1
O O15 4 0.4478 0.5963 0.3166 1
] | 0.59 | 0.273 | 0.2283 | 0.1953 |
MP | Tm10S19 | data_[Tm20S38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.5386]
_cell_length_b [8.5386]
_cell_length_c [15.6096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Tm10S19]
_chemical_formula_sum '[Tm20 S38]'
_cell_volume [1138.0598]
_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
[
Tm Tm0 8 0.0988 0.7907 0.1284 1
Tm Tm1 8 0.1050 0.8039 0.6455 1
Tm Tm2 4 0.0000 0.5000 0.3657 1
S S3 8 0.0587 0.2784 0.4997 1
S S4 8 0.0984 0.7987 0.8215 1
S S5 8 0.1009 0.8035 0.3115 1
S S6 8 0.1331 0.3196 0.9996 1
S S7 4 0.0000 0.5000 0.1854 1
S S8 2 0.0000 0.0000 0.0000 1
] | 0.529 | 0.035 | 0.2128 | 0.0411 |
MP | UN2O11 | data_[U2N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9028]
_cell_length_b [7.2241]
_cell_length_c [10.2378]
_cell_angle_alpha [84.9856]
_cell_angle_beta [80.4269]
_cell_angle_gamma [68.3890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UN2O11]
_chemical_formula_sum '[U2 N4 O22]'
_cell_volume [467.8400]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.0000 0.5000 0.0000 1
U U1 1 0.5000 0.5000 0.5000 1
N N2 2 0.2609 0.2484 0.4701 1
N N3 2 0.4045 0.1742 0.1148 1
O O4 2 0.0897 0.3944 0.8339 1
O O5 2 0.1344 0.8461 0.3008 1
O O6 2 0.1435 0.6707 0.9537 1
O O7 2 0.1615 0.1435 0.4591 1
O O8 2 0.2351 0.1401 0.1221 1
O O9 2 0.2701 0.3911 0.3855 1
O O10 2 0.2888 0.6480 0.6165 1
O O11 2 0.3201 0.7528 0.3108 1
O O12 2 0.3663 0.2280 0.5670 1
O O13 2 0.4064 0.3366 0.0570 1
O O14 2 0.4408 0.9452 0.8388 1
] | 0.11 | 0.418 | 0.0692 | 0.2625 |
MP | Sr3(GaP2)2 | data_[Sr12Ga8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2612]
_cell_length_b [10.2803]
_cell_length_c [6.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(GaP2)2]
_chemical_formula_sum '[Sr12 Ga8 P16]'
_cell_volume [912.7567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1231 0.1289 0.0390 1
Sr Sr1 4 0.0000 0.4001 0.7500 1
Ga Ga2 8 0.2037 0.3793 0.4174 1
P P3 8 0.1187 0.1762 0.5235 1
P P4 8 0.1579 0.4176 0.0746 1
] | 1.067 | 0.0 | 0.3268 | 0.0 |
MP | La2Be2O5 | data_[La8Be8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5948]
_cell_length_b [7.3827]
_cell_length_c [7.4579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2Be2O5]
_chemical_formula_sum '[La8 Be8 O20]'
_cell_volume [418.0978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2360 0.0358 0.1940 1
Be Be1 8 0.0302 0.2822 0.4699 1
O O2 8 0.1000 0.1562 0.9160 1
O O3 4 0.0000 0.2470 0.2500 1
O O4 4 0.0000 0.5000 0.0000 1
O O5 4 0.2500 0.2500 0.5000 1
] | 3.924 | 0.04 | 0.613 | 0.0456 |
MP | AlBPbO4 | data_[Al4B4Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0639]
_cell_length_b [5.8238]
_cell_length_c [8.1725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlBPbO4]
_chemical_formula_sum '[Al4 B4 Pb4 O16]'
_cell_volume [336.2081]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
B B1 4 0.2273 0.7500 0.2578 1
Pb Pb2 4 0.0646 0.2500 0.3599 1
O O3 8 0.1720 0.5448 0.1847 1
O O4 4 0.0982 0.7500 0.8911 1
O O5 4 0.1674 0.2500 0.9010 1
] | 3.08 | 0.002 | 0.5545 | 0.0042 |
MP | YMgPt2 | data_[Y2Mg2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0133]
_cell_length_b [11.8138]
_cell_length_c [16.6983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YMgPt2]
_chemical_formula_sum '[Y2 Mg2 Pt4]'
_cell_volume [1975.3326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.2425 0.5000 0.5000 1
] | 0.055 | 2.066 | 0.0406 | 0.6669 |
MP | K3BP2 | data_[K12B4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4990]
_cell_length_b [8.9402]
_cell_length_c [8.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3BP2]
_chemical_formula_sum '[K12 B4 P8]'
_cell_volume [711.9990]
_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 0.2019 0.0502 0.4810 1
K K1 4 0.0000 0.3492 0.7500 1
B B2 4 0.0000 0.2826 0.2500 1
P P3 8 0.1304 0.2777 0.1480 1
] | 1.666 | 0.0 | 0.4156 | 0.0 |
MP | KAlCl4 | data_[K4Al4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3437]
_cell_length_b [10.6821]
_cell_length_c [9.5433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KAlCl4]
_chemical_formula_sum '[K4 Al4 Cl16]'
_cell_volume [747.3345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0584 0.8068 0.5538 1
K K1 2 0.4368 0.4163 0.9496 1
Al Al2 2 0.0064 0.1627 0.9342 1
Al Al3 2 0.4910 0.0580 0.5669 1
Cl Cl4 2 0.0290 0.3226 0.7976 1
Cl Cl5 2 0.0525 0.4928 0.1807 1
Cl Cl6 2 0.2109 0.6907 0.9251 1
Cl Cl7 2 0.2343 0.0724 0.4437 1
Cl Cl8 2 0.2649 0.1485 0.0550 1
Cl Cl9 2 0.2883 0.5330 0.5714 1
Cl Cl10 2 0.4558 0.7256 0.3131 1
Cl Cl11 2 0.4675 0.8954 0.6995 1
] | 5.286 | 0.0 | 0.6871 | 0.0 |
MP | Ho2(MoO4)3 | data_[Ho4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.4369]
_cell_length_b [7.4369]
_cell_length_c [10.6821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ho2(MoO4)3]
_chemical_formula_sum '[Ho4 Mo6 O24]'
_cell_volume [590.7992]
_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
[
Ho Ho0 4 0.1879 0.6879 0.7379 1
Mo Mo1 4 0.2072 0.7072 0.3568 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0066 0.2244 0.2984 1
O O4 8 0.0434 0.8103 0.9013 1
O O5 4 0.1252 0.3748 0.6905 1
O O6 4 0.1951 0.6951 0.5233 1
] | 3.575 | 0.0 | 0.5903 | 0.0 |
MP | Li3GaGeO5 | data_[Li12Ga4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5282]
_cell_length_b [16.0541]
_cell_length_c [5.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3GaGeO5]
_chemical_formula_sum '[Li12 Ga4 Ge4 O20]'
_cell_volume [445.0442]
_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 0.1624 0.4959 0.9950 1
Li Li1 4 0.1707 0.3027 0.9933 1
Li Li2 4 0.1741 0.9033 0.9927 1
Ga Ga3 4 0.1707 0.7009 0.9928 1
Ge Ge4 4 0.1618 0.0968 0.9988 1
O O5 4 0.1398 0.8979 0.5991 1
O O6 4 0.1520 0.2945 0.5941 1
O O7 4 0.1798 0.5087 0.6009 1
O O8 4 0.1807 0.1059 0.6366 1
O O9 4 0.1825 0.6911 0.6167 1
] | 3.493 | 0.0 | 0.5847 | 0.0 |
MP | ZnH12C6S2(N5O)2 | data_[Zn4H48C24S8N40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.4708]
_cell_length_b [4.7568]
_cell_length_c [18.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH12C6S2(N5O)2]
_chemical_formula_sum '[Zn4 H48 C24 S8 N40 O8]'
_cell_volume [1597.5976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3334 0.2500 1
H H1 8 0.0433 0.4585 0.4647 1
H H2 8 0.1192 0.2759 0.4588 1
H H3 8 0.1537 0.8585 0.6251 1
H H4 8 0.1773 0.2983 0.2628 1
H H5 8 0.1804 0.0613 0.0484 1
H H6 8 0.2342 0.4674 0.2390 1
C C7 8 0.0402 0.0591 0.6364 1
C C8 8 0.0936 0.1741 0.5508 1
C C9 8 0.1314 0.2695 0.8527 1
S S10 8 0.1960 0.0504 0.9020 1
N N11 8 0.0328 0.0871 0.1837 1
N N12 8 0.0442 0.2259 0.5839 1
N N13 8 0.0848 0.4332 0.8167 1
N N14 8 0.0896 0.3355 0.4907 1
N N15 8 0.1453 0.9731 0.5760 1
O O16 8 0.2060 0.7120 0.7301 1
] | 3.802 | 0.103 | 0.6053 | 0.095 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [10.3119]
_cell_length_b [12.7296]
_cell_length_c [14.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1859.1384]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1119 0.2016 0.8163 1
Si Si1 8 0.0000 0.0000 0.1366 1
Si Si2 8 0.0000 0.1626 0.0000 1
O O3 16 0.0830 0.0834 0.0714 1
O O4 16 0.0905 0.2313 0.9291 1
O O5 16 0.1040 0.4280 0.3041 1
O O6 8 0.0000 0.2500 0.2500 1
O O7 8 0.2500 0.2500 0.2830 1
] | 5.678 | 0.107 | 0.7051 | 0.0978 |
MP | CaPdAu2 | data_[Ca2Pd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5192]
_cell_length_b [12.2900]
_cell_length_c [17.3586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaPdAu2]
_chemical_formula_sum '[Ca2 Pd2 Au4]'
_cell_volume [2244.1269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Pd Pd1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2488 0.5000 0.5000 1
] | 1.192 | 1.503 | 0.3478 | 0.5684 |
MP | NaC2N3 | data_[Na12C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6415]
_cell_length_b [23.4356]
_cell_length_c [11.2440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaC2N3]
_chemical_formula_sum '[Na12 C24 N36]'
_cell_volume [946.3271]
_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
[
Na Na0 4 0.1962 0.7411 0.4904 1
Na Na1 4 0.2317 0.1132 0.4252 1
Na Na2 4 0.4125 0.5091 0.6489 1
C C3 4 0.0236 0.1172 0.6764 1
C C4 4 0.0419 0.5939 0.4729 1
C C5 4 0.1270 0.1467 0.8735 1
C C6 4 0.1991 0.5285 0.8777 1
C C7 4 0.2753 0.2050 0.7251 1
C C8 4 0.4517 0.7078 0.2335 1
N N9 4 0.0231 0.1038 0.7941 1
N N10 4 0.0845 0.1413 0.9911 1
N N11 4 0.1036 0.5786 0.9116 1
N N12 4 0.1432 0.1675 0.6372 1
N N13 4 0.1553 0.5518 0.4325 1
N N14 4 0.2678 0.1975 0.8443 1
N N15 4 0.2915 0.0178 0.3522 1
N N16 4 0.3184 0.6721 0.1647 1
N N17 4 0.4165 0.2454 0.1857 1
] | 3.558 | 0.0 | 0.5892 | 0.0 |
MP | Na8TiAs4 | data_[Na64Ti8As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.8507]
_cell_length_b [13.8507]
_cell_length_c [13.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Na8TiAs4]
_chemical_formula_sum '[Na64 Ti8 As32]'
_cell_volume [2657.1203]
_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 48 0.0000 0.0000 0.2793 1
Na Na1 16 0.1250 0.1250 0.1250 1
Ti Ti2 8 0.0000 0.0000 0.0000 1
As As3 32 0.1049 0.1049 0.8951 1
] | 1.036 | 0.0 | 0.3213 | 0.0 |
MP | Mg3Cu2(SiO4)3 | data_[Mg24Cu16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.7166]
_cell_length_b [11.7166]
_cell_length_c [11.7166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg3Cu2(SiO4)3]
_chemical_formula_sum '[Mg24 Cu16 Si24 O96]'
_cell_volume [1608.4489]
_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 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Cu Cu2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0326 0.9461 0.8421 1
] | 0.38 | 0.126 | 0.1706 | 0.1107 |
MP | MgTa2Zn2O8 | data_[Mg4Ta8Zn8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3000]
_cell_length_b [5.9501]
_cell_length_c [5.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgTa2Zn2O8]
_chemical_formula_sum '[Mg4 Ta8 Zn8 O32]'
_cell_volume [603.9248]
_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 0.3540 0.2500 1
Ta Ta1 8 0.1148 0.1605 0.7378 1
Zn Zn2 8 0.2201 0.3462 0.2390 1
O O3 8 0.0585 0.3750 0.5900 1
O O4 8 0.0699 0.1143 0.0744 1
O O5 8 0.1799 0.1019 0.4435 1
O O6 8 0.1925 0.3541 0.8687 1
] | 3.814 | 0.017 | 0.6061 | 0.0232 |
MP | NaSbO7 | data_[Na4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.9214]
_cell_length_b [12.7387]
_cell_length_c [6.4853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaSbO7]
_chemical_formula_sum '[Na4 Sb4 O28]'
_cell_volume [571.8100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2266 0.3411 1
Sb Sb1 4 0.0000 0.3704 0.9128 1
O O2 8 0.1639 0.4229 0.6609 1
O O3 8 0.2166 0.3129 0.0417 1
O O4 4 0.0000 0.0135 0.8758 1
O O5 4 0.0000 0.1045 0.8120 1
O O6 4 0.0000 0.4465 0.5282 1
] | 1.704 | 0.696 | 0.4204 | 0.3655 |
MP | La2I6O19 | data_[La4I12O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4445]
_cell_length_b [11.2577]
_cell_length_c [12.9738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [La2I6O19]
_chemical_formula_sum '[La4 I12 O38]'
_cell_volume [915.5107]
_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 0.5051 0.0207 0.6767 1
La La1 2 0.8999 0.4985 0.5779 1
I I2 2 0.2337 0.1488 0.3200 1
I I3 2 0.2500 0.4671 0.4457 1
I I4 2 0.4463 0.3299 0.7868 1
I I5 2 0.6678 0.3331 0.2592 1
I I6 2 0.8999 0.1494 0.5779 1
I I7 2 0.9715 0.1892 0.9494 1
O O8 2 0.1181 0.4235 0.9898 1
O O9 2 0.1905 0.1284 0.6721 1
O O10 2 0.1909 0.4566 0.8045 1
O O11 2 0.2133 0.1384 0.0945 1
O O12 2 0.2593 0.3877 0.6330 1
O O13 2 0.2814 0.1332 0.4730 1
O O14 2 0.3525 0.2941 0.3324 1
O O15 2 0.4570 0.0552 0.3458 1
O O16 2 0.4677 0.1047 0.9940 1
O O17 2 0.5268 0.4800 0.0416 1
O O18 2 0.6048 0.2332 0.7484 1
O O19 2 0.6321 0.4563 0.8463 1
O O20 2 0.6938 0.1742 0.2411 1
O O21 2 0.8276 0.0502 0.6627 1
O O22 2 0.8338 0.0458 0.9069 1
O O23 2 0.8367 0.3352 0.4266 1
O O24 2 0.8489 0.2671 0.0205 1
O O25 2 0.8820 0.3813 0.2384 1
O O26 2 0.8842 0.2892 0.6439 1
] | 0.663 | 0.063 | 0.2458 | 0.0651 |
MP | Sr12Al14O33 | data_[Sr24Al28O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.4656]
_cell_length_b [12.4656]
_cell_length_c [12.3923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Sr12Al14O33]
_chemical_formula_sum '[Sr24 Al28 O66]'
_cell_volume [1925.6569]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1053 0.2457 0.8779 1
Sr Sr1 8 0.1402 0.7550 0.3773 1
Sr Sr2 4 0.0000 0.0000 0.3171 1
Sr Sr3 4 0.0000 0.5000 0.0197 1
Al Al4 8 0.0154 0.7682 0.1429 1
Al Al5 8 0.0173 0.7308 0.6081 1
Al Al6 8 0.1263 0.2503 0.3747 1
Al Al7 2 0.0000 0.0000 0.0000 1
Al Al8 2 0.0000 0.5000 0.7500 1
O O9 8 0.0370 0.2032 0.2741 1
O O10 8 0.0386 0.2985 0.4774 1
O O11 8 0.0474 0.8927 0.0808 1
O O12 8 0.0482 0.5993 0.6599 1
O O13 8 0.0661 0.3160 0.0651 1
O O14 8 0.0668 0.1960 0.6918 1
O O15 8 0.1455 0.7118 0.1728 1
O O16 8 0.1505 0.7810 0.5827 1
O O17 2 0.0000 0.0000 0.5000 1
] | 1.59 | 0.001 | 0.4058 | 0.0024 |
MP | SrTb2O4 | data_[Sr4Tb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2000]
_cell_length_b [3.4526]
_cell_length_c [12.0616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrTb2O4]
_chemical_formula_sum '[Sr4 Tb8 O16]'
_cell_volume [424.7634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2471 0.2500 0.6487 1
Tb Tb1 4 0.0769 0.2500 0.3889 1
Tb Tb2 4 0.0775 0.2500 0.8879 1
O O3 4 0.0147 0.7500 0.2838 1
O O4 4 0.0747 0.2500 0.0776 1
O O5 4 0.1260 0.7500 0.5204 1
O O6 4 0.2114 0.7500 0.8243 1
] | 3.667 | 0.009 | 0.5965 | 0.014 |
MP | Nd6S3(OF4)2 | data_[Nd12S6O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [13.5859]
_cell_length_b [3.8759]
_cell_length_c [13.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nd6S3(OF4)2]
_chemical_formula_sum '[Nd12 S6 O4 F16]'
_cell_volume [625.5416]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0554 0.5000 0.7732 1
Nd Nd1 1 0.1378 0.5000 0.5234 1
Nd Nd2 1 0.2366 0.5000 0.2878 1
Nd Nd3 1 0.2915 0.0000 0.0539 1
Nd Nd4 1 0.3885 0.5000 0.8618 1
Nd Nd5 1 0.4736 0.5000 0.6033 1
Nd Nd6 1 0.5246 0.0000 0.3982 1
Nd Nd7 1 0.6020 0.0000 0.1397 1
Nd Nd8 1 0.7178 0.5000 0.9436 1
Nd Nd9 1 0.7634 0.0000 0.7071 1
Nd Nd10 1 0.8576 0.0000 0.4637 1
Nd Nd11 1 0.9473 0.0000 0.2377 1
S S12 1 0.1869 0.0000 0.7193 1
S S13 1 0.2760 0.0000 0.4691 1
S S14 1 0.4727 0.5000 0.1903 1
S S15 1 0.5337 0.0000 0.8165 1
S S16 1 0.7282 0.5000 0.5291 1
S S17 1 0.8025 0.5000 0.2781 1
O O18 1 0.0169 0.0000 0.4350 1
O O19 1 0.4164 0.0000 0.9787 1
O O20 1 0.4333 0.5000 0.4129 1
O O21 1 0.5681 0.0000 0.5885 1
F F22 1 0.0697 0.5000 0.3184 1
F F23 1 0.0963 0.0000 0.8961 1
F F24 1 0.1059 0.0000 0.2040 1
F F25 1 0.2057 0.5000 0.0964 1
F F26 1 0.2468 0.5000 0.9279 1
F F27 1 0.3205 0.0000 0.2461 1
F F28 1 0.3339 0.5000 0.6667 1
F F29 1 0.5904 0.5000 0.0240 1
F F30 1 0.6624 0.0000 0.3335 1
F F31 1 0.6829 0.5000 0.7526 1
F F32 1 0.7476 0.0000 0.0713 1
F F33 1 0.8003 0.0000 0.9027 1
F F34 1 0.8941 0.5000 0.7972 1
F F35 1 0.9020 0.5000 0.1077 1
F F36 1 0.9326 0.0000 0.6779 1
F F37 1 0.9780 0.5000 0.5666 1
] | 2.669 | 0.027 | 0.5207 | 0.0335 |
MP | Mn2OF4 | data_[Mn8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.0378]
_cell_length_b [10.1629]
_cell_length_c [12.1182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mn2OF4]
_chemical_formula_sum '[Mn8 O4 F16]'
_cell_volume [374.1207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0831 0.8007 1
Mn Mn1 4 0.0000 0.2520 0.0922 1
O O2 4 0.0000 0.3227 0.2388 1
F F3 4 0.0000 0.1270 0.5563 1
F F4 4 0.0000 0.1810 0.9491 1
F F5 4 0.0000 0.3692 0.6352 1
F F6 4 0.0000 0.4746 0.8503 1
] | 0.103 | 0.087 | 0.0659 | 0.0835 |
MP | LiCuHSO5 | data_[Li2Cu2H2S2O10]
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
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/m]
_cell_length_a [4.4172]
_cell_length_b [5.8237]
_cell_length_c [7.7907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCuHSO5]
_chemical_formula_sum '[Li2 Cu2 H2 S2 O10]'
_cell_volume [196.8701]
_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 0.0320 0.7500 0.6519 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 2 0.4096 0.2500 0.1490 1
S S3 2 0.4465 0.2500 0.7292 1
O O4 4 0.2600 0.0402 0.7396 1
O O5 2 0.1865 0.2500 0.1427 1
O O6 2 0.3117 0.7500 0.0956 1
O O7 2 0.4032 0.7500 0.4214 1
] | 0.683 | 0.069 | 0.2504 | 0.0698 |
MP | BaDy2CoO5 | data_[Ba4Dy8Co4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3755]
_cell_length_b [5.7606]
_cell_length_c [7.1341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaDy2CoO5]
_chemical_formula_sum '[Ba4 Dy8 Co4 O20]'
_cell_volume [508.5996]
_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 0.0997 0.7500 0.0799 1
Dy Dy1 4 0.0746 0.2500 0.4017 1
Dy Dy2 4 0.2083 0.7500 0.6201 1
Co Co3 4 0.1523 0.2500 0.8085 1
O O4 8 0.0656 0.0041 0.6666 1
O O5 8 0.2249 0.5012 0.3609 1
O O6 4 0.1022 0.2500 0.0760 1
] | 1.267 | 0.071 | 0.3596 | 0.0714 |
MP | Rb2Sb2SO5F6 | data_[Rb8Sb8S4O20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.9041]
_cell_length_b [8.9041]
_cell_length_c [14.5064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Rb2Sb2SO5F6]
_chemical_formula_sum '[Rb8 Sb8 S4 O20 F24]'
_cell_volume [1150.1134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1580 0.6810 0.8782 1
Sb Sb1 8 0.1304 0.3277 0.1233 1
S S2 4 0.0403 0.9597 0.2500 1
O O3 8 0.0702 0.1241 0.2478 1
O O4 8 0.1024 0.8815 0.1658 1
O O5 4 0.0727 0.0727 0.5000 1
F F6 8 0.0360 0.3889 0.8249 1
F F7 8 0.0749 0.6301 0.6759 1
F F8 8 0.0897 0.7146 0.4889 1
] | 0.042 | 0.257 | 0.0329 | 0.1871 |
MP | K3As7 | data_[K48As112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.1179]
_cell_length_b [25.9090]
_cell_length_c [15.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K3As7]
_chemical_formula_sum '[K48 As112]'
_cell_volume [5319.4369]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0424 0.1793 0.9605 1
K K1 8 0.0457 0.5595 0.3572 1
K K2 8 0.1156 0.5770 0.9139 1
K K3 8 0.1302 0.1292 0.3949 1
K K4 8 0.1327 0.0804 0.7540 1
K K5 8 0.2208 0.7204 0.1660 1
As As6 8 0.0113 0.2240 0.2095 1
As As7 8 0.0506 0.6999 0.0018 1
As As8 8 0.0534 0.6850 0.7548 1
As As9 8 0.0637 0.1984 0.6155 1
As As10 8 0.1221 0.5478 0.1396 1
As As11 8 0.1242 0.6848 0.3682 1
As As12 8 0.1308 0.5339 0.6948 1
As As13 8 0.1316 0.0281 0.5543 1
As As14 8 0.1374 0.0469 0.9900 1
As As15 8 0.1838 0.5399 0.5451 1
As As16 8 0.2017 0.7391 0.9350 1
As As17 8 0.2141 0.0446 0.2316 1
As As18 8 0.2194 0.0985 0.0946 1
As As19 8 0.2218 0.6834 0.8104 1
] | 1.552 | 0.0 | 0.4007 | 0.0 |
MP | CsAuI3 | data_[Cs4Au4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.4547]
_cell_length_b [8.4547]
_cell_length_c [12.5225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CsAuI3]
_chemical_formula_sum '[Cs4 Au4 I12]'
_cell_volume [895.1263]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.0000 0.5000 1
I I3 8 0.2266 0.2266 0.0000 1
I I4 4 0.0000 0.0000 0.2900 1
] | 0.734 | 0.0 | 0.2618 | 0.0 |
MP | UH12(NO7)2 | data_[U4H48N8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.1116]
_cell_length_b [8.1790]
_cell_length_c [11.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [UH12(NO7)2]
_chemical_formula_sum '[U4 H48 N8 O56]'
_cell_volume [1207.1031]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.1296 0.2480 1
H H1 8 0.1317 0.4391 0.9226 1
H H2 8 0.1368 0.2393 0.5920 1
H H3 8 0.2022 0.3334 0.4993 1
H H4 8 0.2250 0.1710 0.1727 1
H H5 8 0.2293 0.0810 0.3033 1
H H6 8 0.2352 0.4170 0.9900 1
N N7 4 0.0000 0.2072 0.8588 1
N N8 4 0.0000 0.4749 0.1601 1
O O9 8 0.0827 0.3941 0.1762 1
O O10 8 0.0828 0.1334 0.8338 1
O O11 8 0.1832 0.1221 0.2390 1
O O12 8 0.2014 0.4844 0.9273 1
O O13 8 0.2070 0.2471 0.5627 1
O O14 4 0.0000 0.0464 0.0995 1
O O15 4 0.0000 0.2145 0.3950 1
O O16 4 0.0000 0.3468 0.9044 1
O O17 4 0.0000 0.3793 0.6313 1
] | 2.39 | 0.007 | 0.4952 | 0.0115 |
MP | Cs2NaGaH6 | data_[Cs8Na4Ga4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6109]
_cell_length_b [8.6109]
_cell_length_c [8.6109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaGaH6]
_chemical_formula_sum '[Cs8 Na4 Ga4 H24]'
_cell_volume [638.4731]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
H H3 24 0.0000 0.0000 0.2099 1
] | 1.09 | 0.073 | 0.3308 | 0.0729 |
MP | Sr2TaInO6 | data_[Sr8Ta4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2611]
_cell_length_b [8.2611]
_cell_length_c [8.2611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2TaInO6]
_chemical_formula_sum '[Sr8 Ta4 In4 O24]'
_cell_volume [563.7942]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2593 1
] | 4.024 | 0.042 | 0.6192 | 0.0474 |
MP | Rb3LaBr6 | data_[Rb12La4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4167]
_cell_length_b [12.4167]
_cell_length_c [12.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb3LaBr6]
_chemical_formula_sum '[Rb12 La4 Br24]'
_cell_volume [1914.3489]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
La La2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2357 1
] | 3.837 | 0.082 | 0.6076 | 0.0798 |
MP | SrH3C3O7 | data_[Sr4H12C12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
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 [5.8055]
_cell_length_b [17.0484]
_cell_length_c [8.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrH3C3O7]
_chemical_formula_sum '[Sr4 H12 C12 O28]'
_cell_volume [629.5168]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1432 0.0815 0.3790 1
H H1 4 0.1725 0.6040 0.8712 1
H H2 4 0.2438 0.5693 0.7185 1
H H3 4 0.3562 0.7458 0.3552 1
C C4 4 0.0544 0.2381 0.6295 1
C C5 4 0.3119 0.2208 0.1513 1
C C6 4 0.4906 0.5178 0.5852 1
O O7 4 0.0044 0.1673 0.5743 1
O O8 4 0.0794 0.7190 0.3252 1
O O9 4 0.2575 0.5546 0.5174 1
O O10 4 0.2859 0.5641 0.8587 1
O O11 4 0.2929 0.0078 0.7234 1
O O12 4 0.3676 0.1508 0.1969 1
O O13 4 0.4586 0.2305 0.6195 1
] | 2.889 | 0.052 | 0.5393 | 0.056 |
MP | Ta2CrNO5 | data_[Ta8Cr4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7284]
_cell_length_b [6.7352]
_cell_length_c [9.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta2CrNO5]
_chemical_formula_sum '[Ta8 Cr4 N4 O20]'
_cell_volume [418.6712]
_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
[
Ta Ta0 2 0.0110 0.5000 0.8297 1
Ta Ta1 2 0.4855 0.5000 0.6740 1
Ta Ta2 2 0.4907 0.5000 0.3440 1
Ta Ta3 2 0.4949 0.0000 0.1669 1
Cr Cr4 2 0.0013 0.5000 0.4986 1
Cr Cr5 2 0.0031 0.0000 0.9999 1
N N6 2 0.3022 0.5000 0.8339 1
N N7 2 0.3040 0.5000 0.4983 1
O O8 4 0.0005 0.3072 0.0008 1
O O9 4 0.0028 0.3038 0.3274 1
O O10 4 0.4973 0.1955 0.6684 1
O O11 2 0.1979 0.0000 0.4954 1
O O12 2 0.1988 0.0000 0.8312 1
O O13 2 0.2036 0.0000 0.1667 1
O O14 2 0.3057 0.5000 0.1683 1
] | 1.542 | 0.137 | 0.3994 | 0.1179 |
MP | CsLi4(BO2)5 | data_[Cs4Li16B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0200]
_cell_length_b [9.4972]
_cell_length_c [16.2902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsLi4(BO2)5]
_chemical_formula_sum '[Cs4 Li16 B20 O40]'
_cell_volume [1075.3798]
_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 0.4052 0.2025 0.8680 1
Li Li1 4 0.0024 0.5801 0.0726 1
Li Li2 4 0.0388 0.7225 0.8198 1
Li Li3 4 0.0488 0.6446 0.4683 1
Li Li4 4 0.2769 0.5926 0.9439 1
B B5 4 0.0916 0.6146 0.6262 1
B B6 4 0.1431 0.0009 0.2654 1
B B7 4 0.2522 0.1258 0.1441 1
B B8 4 0.2811 0.1444 0.5653 1
B B9 4 0.4296 0.6989 0.3947 1
O O10 4 0.0277 0.7211 0.5771 1
O O11 4 0.0993 0.6198 0.7138 1
O O12 4 0.1318 0.5135 0.8460 1
O O13 4 0.1545 0.0103 0.0922 1
O O14 4 0.1752 0.2393 0.6065 1
O O15 4 0.1934 0.1244 0.2280 1
O O16 4 0.2079 0.0263 0.5297 1
O O17 4 0.2416 0.6858 0.3995 1
O O18 4 0.4617 0.1126 0.1487 1
O O19 4 0.4749 0.1836 0.5613 1
] | 4.661 | 0.003 | 0.6556 | 0.0058 |
MP | PdSCl | data_[Pd12S12Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2980]
_cell_length_b [12.6835]
_cell_length_c [9.7154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PdSCl]
_chemical_formula_sum '[Pd12 S12 Cl12]'
_cell_volume [950.8632]
_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
[
Pd Pd0 4 0.1027 0.1344 0.1028 1
Pd Pd1 4 0.3992 0.1340 0.4395 1
Pd Pd2 2 0.1344 0.7500 0.7904 1
Pd Pd3 2 0.1625 0.2500 0.5469 1
S S4 4 0.0270 0.6277 0.6030 1
S S5 4 0.1451 0.0431 0.3189 1
S S6 4 0.3971 0.1659 0.2048 1
Cl Cl7 4 0.2067 0.6107 0.9720 1
Cl Cl8 4 0.3602 0.1104 0.6718 1
Cl Cl9 2 0.0804 0.2500 0.8991 1
Cl Cl10 2 0.3541 0.7500 0.4569 1
] | 1.122 | 0.02 | 0.3362 | 0.0264 |
MP | Sm3TaO7 | data_[Sm12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.6493]
_cell_length_b [14.7408]
_cell_length_c [5.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Sm3TaO7]
_chemical_formula_sum '[Sm12 Ta4 O28]'
_cell_volume [616.9899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0000 0.1178 0.5276 1
Sm Sm1 4 0.2500 0.2500 0.0000 1
Ta Ta2 4 0.2500 0.0000 0.0000 1
O O3 16 0.2231 0.1160 0.2333 1
O O4 8 0.0000 0.0103 0.7925 1
O O5 4 0.0000 0.2500 0.7568 1
] | 1.62 | 0.299 | 0.4097 | 0.2083 |
MP | CdGe7N10 | data_[Cd2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1365]
_cell_length_b [7.2881]
_cell_length_c [10.3207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CdGe7N10]
_chemical_formula_sum '[Cd2 Ge14 N20]'
_cell_volume [520.0251]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.9949 0.0480 0.2027 1
Ge Ge1 2 0.1082 0.3977 0.0720 1
Ge Ge2 2 0.2996 0.3796 0.3810 1
Ge Ge3 2 0.3463 0.0232 0.0213 1
Ge Ge4 2 0.4851 0.3668 0.6852 1
Ge Ge5 2 0.5468 0.0214 0.3237 1
Ge Ge6 2 0.6614 0.3607 0.9929 1
Ge Ge7 2 0.8449 0.3854 0.3072 1
N N8 2 0.0767 0.4270 0.4354 1
N N9 2 0.1338 0.1490 0.0391 1
N N10 2 0.2896 0.4903 0.2201 1
N N11 2 0.3147 0.1261 0.3640 1
N N12 2 0.4402 0.1194 0.6730 1
N N13 2 0.4989 0.4557 0.5201 1
N N14 2 0.5572 0.1312 0.9718 1
N N15 2 0.7017 0.4097 0.8241 1
N N16 2 0.7609 0.1453 0.3055 1
N N17 2 0.8814 0.3931 0.1303 1
] | 1.834 | 0.125 | 0.4362 | 0.11 |
MP | Ba6ZrO8 | data_[Ba24Zr4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9060]
_cell_length_b [10.9060]
_cell_length_c [10.9060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba6ZrO8]
_chemical_formula_sum '[Ba24 Zr4 O32]'
_cell_volume [1297.1595]
_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 24 0.0000 0.2500 0.2500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0000 0.0000 0.2010 1
O O3 8 0.2500 0.2500 0.2500 1
] | 2.692 | 0.048 | 0.5227 | 0.0526 |
MP | Er2(SeO3)3 | data_[Er4Se6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0533]
_cell_length_b [8.0972]
_cell_length_c [9.0477]
_cell_angle_alpha [71.5565]
_cell_angle_beta [70.0456]
_cell_angle_gamma [66.0613]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er2(SeO3)3]
_chemical_formula_sum '[Er4 Se6 O18]'
_cell_volume [434.3021]
_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
[
Er Er0 2 0.2580 0.2641 0.2026 1
Er Er1 2 0.3345 0.7267 0.5908 1
Se Se2 2 0.1137 0.2400 0.5855 1
Se Se3 2 0.1474 0.7501 0.9653 1
Se Se4 2 0.4273 0.7752 0.1981 1
O O5 2 0.0332 0.7067 0.5554 1
O O6 2 0.0671 0.6939 0.8311 1
O O7 2 0.1599 0.0111 0.6537 1
O O8 2 0.1670 0.5653 0.1210 1
O O9 2 0.3449 0.2532 0.4353 1
O O10 2 0.3495 0.2086 0.9502 1
O O11 2 0.3602 0.9446 0.3049 1
O O12 2 0.4090 0.7108 0.8486 1
O O13 2 0.4824 0.4061 0.6477 1
] | 3.948 | 0.0 | 0.6145 | 0.0 |
MP | V2GePb5O12 | data_[V4Ge2Pb10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.2478]
_cell_length_b [7.4725]
_cell_length_c [10.3025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [V2GePb5O12]
_chemical_formula_sum '[V4 Ge2 Pb10 O24]'
_cell_volume [684.8378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0160 0.0000 0.3955 1
V V1 1 0.3762 0.0000 0.9807 1
V V2 1 0.6052 0.0000 0.6217 1
V V3 1 0.9827 0.5000 0.6052 1
Ge Ge4 1 0.3948 0.5000 0.3795 1
Ge Ge5 1 0.6233 0.5000 0.0161 1
Pb Pb6 2 0.3377 0.2660 0.6653 1
Pb Pb7 2 0.6572 0.2500 0.3243 1
Pb Pb8 1 0.0035 0.0000 0.7485 1
Pb Pb9 1 0.2556 0.0000 0.2543 1
Pb Pb10 1 0.2618 0.5000 0.0243 1
Pb Pb11 1 0.7402 0.5000 0.7421 1
Pb Pb12 1 0.7484 0.0000 0.0064 1
Pb Pb13 1 0.9826 0.5000 0.2400 1
O O14 2 0.0833 0.1833 0.3442 1
O O15 2 0.2580 0.1824 0.9152 1
O O16 2 0.3476 0.3135 0.2559 1
O O17 2 0.6553 0.1840 0.7391 1
O O18 2 0.7463 0.3128 0.0909 1
O O19 2 0.9171 0.3153 0.6569 1
O O20 1 0.0972 0.0000 0.5926 1
O O21 1 0.1798 0.5000 0.6909 1
O O22 1 0.3068 0.5000 0.4907 1
O O23 1 0.4074 0.0000 0.5069 1
O O24 1 0.4832 0.0000 0.1784 1
O O25 1 0.4932 0.0000 0.9002 1
O O26 1 0.5111 0.5000 0.1051 1
O O27 1 0.5164 0.5000 0.8171 1
O O28 1 0.5951 0.5000 0.4925 1
O O29 1 0.6974 0.0000 0.5175 1
O O30 1 0.8189 0.0000 0.3018 1
O O31 1 0.8983 0.5000 0.4083 1
] | 2.731 | 0.0 | 0.5261 | 0.0 |
MP | LiVFeP2(HO5)2 | data_[Li1V1Fe1P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2596]
_cell_length_b [5.3183]
_cell_length_c [7.4293]
_cell_angle_alpha [105.8749]
_cell_angle_beta [109.6337]
_cell_angle_gamma [98.2924]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVFeP2(HO5)2]
_chemical_formula_sum '[Li1 V1 Fe1 P2 H2 O10]'
_cell_volume [181.7576]
_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 0.2067 0.5797 0.1432 1
V V1 1 0.0015 0.0027 0.5054 1
Fe Fe2 1 0.9971 0.9914 0.9960 1
P P3 1 0.3300 0.6504 0.7734 1
P P4 1 0.6793 0.3489 0.2307 1
H H5 1 0.3490 0.0482 0.3449 1
H H6 1 0.6557 0.9938 0.6674 1
O O7 1 0.1426 0.6778 0.8948 1
O O8 1 0.1498 0.9443 0.2807 1
O O9 1 0.2644 0.3475 0.6391 1
O O10 1 0.2795 0.8223 0.6301 1
O O11 1 0.3696 0.2598 0.0816 1
O O12 1 0.6371 0.7444 0.9202 1
O O13 1 0.7150 0.1769 0.3735 1
O O14 1 0.7285 0.6535 0.3530 1
O O15 1 0.8618 0.0394 0.7193 1
O O16 1 0.8843 0.3209 0.1242 1
] | 1.78 | 0.022 | 0.4297 | 0.0285 |
MP | Rb2Fe4O7 | data_[Rb2Fe4O7]
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 [P-31m]
_cell_length_a [5.3658]
_cell_length_b [5.3658]
_cell_length_c [7.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Rb2Fe4O7]
_chemical_formula_sum '[Rb2 Fe4 O7]'
_cell_volume [175.9480]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.0000 1
Fe Fe1 2 0.0000 0.0000 0.2729 1
Fe Fe2 2 0.3333 0.6667 0.5000 1
O O3 6 0.0000 0.3496 0.6605 1
O O4 1 0.0000 0.0000 0.0000 1
] | 0.269 | 0.1 | 0.134 | 0.0929 |
MP | Ba2LiReN4 | data_[Ba4Li2Re2N8]
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
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5905]
_cell_length_b [6.0646]
_cell_length_c [7.5940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2LiReN4]
_chemical_formula_sum '[Ba4 Li2 Re2 N8]'
_cell_volume [285.4194]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1892 0.2500 0.4204 1
Ba Ba1 2 0.2659 0.2500 0.9478 1
Li Li2 2 0.3513 0.7500 0.6305 1
Re Re3 2 0.2916 0.7500 0.2144 1
N N4 4 0.4681 0.5073 0.2660 1
N N5 2 0.1182 0.7500 0.3651 1
N N6 2 0.1253 0.7500 0.9670 1
] | 1.79 | 0.0 | 0.4309 | 0.0 |
MP | Cs6Hf5(O2F13)2 | data_[Cs12Hf10O8F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.3962]
_cell_length_b [6.9095]
_cell_length_c [11.1826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6Hf5(O2F13)2]
_chemical_formula_sum '[Cs12 Hf10 O8 F52]'
_cell_volume [1664.4336]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0735 0.5000 0.7300 1
Cs Cs1 4 0.1366 0.0000 0.0886 1
Cs Cs2 4 0.1657 0.5000 0.4256 1
Hf Hf3 4 0.0678 0.0000 0.4652 1
Hf Hf4 4 0.2036 0.0000 0.7643 1
Hf Hf5 2 0.0000 0.5000 0.0000 1
O O6 4 0.0416 0.0000 0.2482 1
O O7 4 0.2119 0.5000 0.0483 1
F F8 8 0.0378 0.2946 0.9247 1
F F9 8 0.0475 0.2738 0.4089 1
F F10 8 0.1375 0.1724 0.6180 1
F F11 8 0.1849 0.1903 0.8794 1
F F12 8 0.2387 0.3084 0.2673 1
F F13 4 0.0338 0.0000 0.6135 1
F F14 4 0.0787 0.5000 0.1604 1
F F15 4 0.1371 0.0000 0.3957 1
] | 0.025 | 0.193 | 0.0219 | 0.152 |
MP | Li2Cr(H2O3)2 | data_[Li8Cr4H16O24]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6028]
_cell_length_b [7.7853]
_cell_length_c [12.1354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2Cr(H2O3)2]
_chemical_formula_sum '[Li8 Cr4 H16 O24]'
_cell_volume [529.3425]
_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 0.0804 0.2038 0.5015 1
Li Li1 4 0.1775 0.1384 0.8721 1
Cr Cr2 4 0.1763 0.1178 0.1347 1
H H3 4 0.1652 0.7146 0.8137 1
H H4 4 0.1750 0.6713 0.1877 1
H H5 4 0.2386 0.5151 0.1136 1
H H6 4 0.2473 0.5488 0.8741 1
O O7 4 0.1171 0.6570 0.3491 1
O O8 4 0.1705 0.6978 0.6384 1
O O9 4 0.1986 0.6699 0.8875 1
O O10 4 0.2008 0.6398 0.1101 1
O O11 4 0.2224 0.0172 0.0148 1
O O12 4 0.2336 0.0034 0.7373 1
] | 3.072 | 0.019 | 0.5539 | 0.0254 |
MP | HfZrO4 | data_[Hf4Zr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.1086]
_cell_length_b [5.1086]
_cell_length_c [10.4550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [HfZrO4]
_chemical_formula_sum '[Hf4 Zr4 O16]'
_cell_volume [272.8499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
O O2 16 0.2375 0.2496 0.3508 1
] | 4.072 | 0.048 | 0.6221 | 0.0526 |
MP | CsCuTeS3 | data_[Cs4Cu4Te4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.1935]
_cell_length_b [9.1935]
_cell_length_c [9.1935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CsCuTeS3]
_chemical_formula_sum '[Cs4 Cu4 Te4 S12]'
_cell_volume [777.0465]
_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 0.0824 0.5824 0.9176 1
Cu Cu1 4 0.1466 0.8534 0.3534 1
Te Te2 4 0.0709 0.0709 0.0709 1
S S3 12 0.0322 0.3629 0.3114 1
] | 1.81 | 0.003 | 0.4333 | 0.0058 |
MP | LiFeSiO4 | data_[Li12Fe12Si12O48]
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 [P2_1/c]
_cell_length_a [8.7498]
_cell_length_b [8.0813]
_cell_length_c [17.4898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li12 Fe12 Si12 O48]'
_cell_volume [1074.6701]
_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 4 0.1314 0.5380 0.4081 1
Li Li1 4 0.2210 0.5247 0.9406 1
Li Li2 4 0.4989 0.1552 0.2500 1
Fe Fe3 4 0.1402 0.7244 0.0941 1
Fe Fe4 4 0.1833 0.2099 0.2701 1
Fe Fe5 4 0.4604 0.2195 0.0722 1
Si Si6 4 0.1461 0.1715 0.5917 1
Si Si7 4 0.1866 0.6758 0.7730 1
Si Si8 4 0.4643 0.6734 0.5752 1
O O9 4 0.0295 0.7169 0.4733 1
O O10 4 0.0642 0.7147 0.3015 1
O O11 4 0.0758 0.5072 0.1081 1
O O12 4 0.0816 0.6402 0.6656 1
O O13 4 0.2334 0.0012 0.3268 1
O O14 4 0.2630 0.2293 0.1856 1
O O15 4 0.2660 0.1393 0.5437 1
O O16 4 0.3216 0.1463 0.8642 1
O O17 4 0.3617 0.0049 0.0388 1
O O18 4 0.3733 0.7261 0.3043 1
O O19 4 0.3866 0.7315 0.1326 1
O O20 4 0.4177 0.7136 0.9875 1
] | 3.036 | 0.061 | 0.5511 | 0.0635 |
MP | P4S9 | data_[P16S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [9.2253]
_cell_length_b [13.6579]
_cell_length_c [14.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4S9]
_chemical_formula_sum '[P16 S36]'
_cell_volume [1613.5896]
_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 0.0865 0.6983 0.9726 1
P P1 4 0.1808 0.6088 0.3439 1
P P2 4 0.2945 0.5970 0.6119 1
P P3 4 0.4792 0.7384 0.0084 1
S S4 4 0.0116 0.7164 0.3334 1
S S5 4 0.1144 0.5320 0.2180 1
S S6 4 0.1232 0.7039 0.5987 1
S S7 4 0.2151 0.5148 0.4715 1
S S8 4 0.3082 0.6321 0.9973 1
S S9 4 0.3207 0.1787 0.4699 1
S S10 4 0.3287 0.5102 0.7268 1
S S11 4 0.3992 0.6782 0.3691 1
S S12 4 0.4882 0.1672 0.8644 1
] | 2.708 | 0.0 | 0.5241 | 0.0 |
MP | SrH2Cl2O | data_[Sr4H8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2494]
_cell_length_b [4.3806]
_cell_length_c [11.2718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrH2Cl2O]
_chemical_formula_sum '[Sr4 H8 Cl8 O4]'
_cell_volume [456.7097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1746 0.2500 0.0024 1
H H1 4 0.0595 0.7500 0.2900 1
H H2 4 0.0877 0.7500 0.8381 1
Cl Cl3 4 0.0594 0.7500 0.6300 1
Cl Cl4 4 0.1838 0.7500 0.2337 1
O O5 4 0.0832 0.7500 0.9252 1
] | 4.043 | 0.29 | 0.6204 | 0.2038 |
MP | Os(SeCl6)2 | data_[Os8Se16Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.2992]
_cell_length_b [13.0059]
_cell_length_c [22.0257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Os(SeCl6)2]
_chemical_formula_sum '[Os8 Se16 Cl96]'
_cell_volume [3523.2817]
_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
[
Os Os0 8 0.0000 0.0000 0.4152 1
Se Se1 16 0.0045 0.2285 0.9981 1
Cl Cl2 16 0.1075 0.1739 0.9232 1
Cl Cl3 16 0.1083 0.4247 0.9912 1
Cl Cl4 16 0.1096 0.1485 0.4181 1
Cl Cl5 16 0.1101 0.4241 0.8416 1
Cl Cl6 16 0.1121 0.1682 0.0716 1
Cl Cl7 16 0.1180 0.3951 0.4921 1
] | 0.074 | 0.003 | 0.0511 | 0.0058 |
MP | YB3(H6N)4 | data_[Y4B12H96N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.6548]
_cell_length_b [7.9847]
_cell_length_c [12.9863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [YB3(H6N)4]
_chemical_formula_sum '[Y4 B12 H96 N16]'
_cell_volume [1312.1991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1257 0.5565 0.2944 1
B B1 4 0.0637 0.7894 0.6306 1
B B2 4 0.1130 0.8558 0.3490 1
B B3 4 0.1251 0.3403 0.4484 1
H H4 4 0.0043 0.6821 0.5941 1
H H5 4 0.0283 0.9315 0.6152 1
H H6 4 0.0455 0.8249 0.2828 1
H H7 4 0.0517 0.3081 0.3889 1
H H8 4 0.0730 0.7679 0.7251 1
H H9 4 0.0770 0.4540 0.9019 1
H H10 4 0.0879 0.5836 0.8018 1
H H11 4 0.0893 0.6550 0.0554 1
H H12 4 0.0960 0.8203 0.1280 1
H H13 4 0.0988 0.7561 0.4203 1
H H14 4 0.1086 0.2500 0.1684 1
H H15 4 0.1113 0.9984 0.3779 1
H H16 4 0.1148 0.2660 0.5294 1
H H17 4 0.1229 0.0508 0.7729 1
H H18 4 0.1258 0.3870 0.7920 1
H H19 4 0.1267 0.4932 0.4662 1
H H20 4 0.1482 0.7714 0.5868 1
H H21 4 0.1543 0.1294 0.8864 1
H H22 4 0.1665 0.9306 0.8639 1
H H23 4 0.1992 0.8187 0.3081 1
H H24 4 0.2053 0.7313 0.0879 1
H H25 4 0.2065 0.2987 0.4039 1
H H26 4 0.2172 0.3383 0.1218 1
H H27 4 0.2251 0.2349 0.2276 1
N N28 4 0.0694 0.4630 0.8236 1
N N29 4 0.1307 0.7060 0.1156 1
N N30 4 0.1763 0.3148 0.1885 1
N N31 4 0.1778 0.0461 0.8313 1
] | 4.087 | 0.069 | 0.623 | 0.0698 |
MP | MnSn(PO4)2 | data_[Mn2Sn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0415]
_cell_length_b [6.1104]
_cell_length_c [10.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnSn(PO4)2]
_chemical_formula_sum '[Mn2 Sn2 P4 O16]'
_cell_volume [315.7736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.4496 0.7500 0.7759 1
Sn Sn1 2 0.0444 0.7500 0.2820 1
P P2 2 0.0862 0.2500 0.4075 1
P P3 2 0.3921 0.2500 0.8982 1
O O4 4 0.2252 0.0499 0.3370 1
O O5 4 0.2417 0.0549 0.8257 1
O O6 2 0.1770 0.2500 0.5533 1
O O7 2 0.2110 0.7500 0.6071 1
O O8 2 0.3082 0.7500 0.1344 1
O O9 2 0.3578 0.2500 0.0435 1
] | 1.682 | 0.026 | 0.4176 | 0.0325 |
MP | Li8BiS6 | data_[Li16Bi2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [7.1146]
_cell_length_b [7.1146]
_cell_length_c [13.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8BiS6]
_chemical_formula_sum '[Li16 Bi2 S12]'
_cell_volume [590.8777]
_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 6 0.0000 0.3259 0.2655 1
Li Li1 6 0.0000 0.3888 0.6328 1
Li Li2 4 0.3333 0.6667 0.3961 1
Bi Bi3 2 0.0000 0.0000 0.4922 1
S S4 6 0.0000 0.3536 0.4503 1
S S5 4 0.3333 0.6667 0.2136 1
S S6 2 0.0000 0.0000 0.1882 1
] | 0.016 | 0.082 | 0.0153 | 0.0798 |
MP | Na2MgSi5O12 | data_[Na16Mg8Si40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.5429]
_cell_length_b [11.5429]
_cell_length_c [11.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Na2MgSi5O12]
_chemical_formula_sum '[Na16 Mg8 Si40 O96]'
_cell_volume [1532.7668]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1256 0.2500 0.8750 1
Mg Mg1 8 0.0000 0.0000 0.2500 1
Si Si2 16 0.0000 0.2500 0.1250 1
Si Si3 16 0.1255 0.2500 0.3750 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0357 0.2060 0.2710 1
O O6 32 0.0405 0.4005 0.1550 1
O O7 32 0.1455 0.2123 0.0823 1
] | 4.843 | 0.117 | 0.6652 | 0.1046 |
MP | Rb(Nb2Cl5)3 | data_[Rb4Nb24Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [18.2228]
_cell_length_b [13.7258]
_cell_length_c [9.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Rb(Nb2Cl5)3]
_chemical_formula_sum '[Rb4 Nb24 Cl60]'
_cell_volume [2375.5624]
_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 0.2500 0.2548 0.8176 1
Nb Nb1 8 0.0291 0.3921 0.1460 1
Nb Nb2 8 0.1684 0.1083 0.3331 1
Nb Nb3 4 0.1052 0.5000 0.9212 1
Nb Nb4 2 0.2500 0.0000 0.1189 1
Nb Nb5 2 0.2500 0.0000 0.5491 1
Cl Cl6 8 0.0651 0.2503 0.3331 1
Cl Cl7 8 0.0917 0.3749 0.7323 1
Cl Cl8 8 0.1515 0.1232 0.5917 1
Cl Cl9 8 0.1541 0.1235 0.0748 1
Cl Cl10 8 0.1590 0.3771 0.0794 1
Cl Cl11 4 0.0000 0.2486 0.0000 1
Cl Cl12 4 0.0599 0.0000 0.3302 1
Cl Cl13 4 0.0689 0.5000 0.3407 1
Cl Cl14 4 0.2500 0.2523 0.3446 1
Cl Cl15 2 0.2500 0.0000 0.8327 1
Cl Cl16 2 0.2500 0.5000 0.8137 1
] | 0.966 | 0.0 | 0.3086 | 0.0 |
MP | Gd2Ti12(CuO4)9 | data_[Gd2Ti12Cu9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5131]
_cell_length_b [10.5131]
_cell_length_c [6.4442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Gd2Ti12(CuO4)9]
_chemical_formula_sum '[Gd2 Ti12 Cu9 O36]'
_cell_volume [616.8223]
_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
[
Gd Gd0 2 0.3333 0.6667 0.8295 1
Ti Ti1 6 0.1583 0.3186 0.6634 1
Ti Ti2 3 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.3333 0.6667 0.3405 1
Ti Ti4 1 0.0000 0.0000 0.0000 1
Cu Cu5 6 0.1675 0.8320 0.1634 1
Cu Cu6 3 0.0000 0.5000 0.5000 1
O O7 6 0.0167 0.1638 0.8289 1
O O8 6 0.0439 0.2677 0.4120 1
O O9 6 0.0754 0.4497 0.7504 1
O O10 6 0.1168 0.7075 0.9147 1
O O11 6 0.1756 0.5256 0.1481 1
O O12 6 0.1922 0.6836 0.5157 1
] | 0.083 | 0.054 | 0.0558 | 0.0577 |
MP | Ta2Mn2O7 | data_[Ta16Mn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3659]
_cell_length_b [10.3659]
_cell_length_c [10.3659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ta2Mn2O7]
_chemical_formula_sum '[Ta16 Mn16 O56]'
_cell_volume [1113.8413]
_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
[
Ta Ta0 16 0.1250 0.1250 0.1250 1
Mn Mn1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.1965 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.156 | 0.079 | 0.4719 | 0.0775 |
MP | CdIn2(SeS)2 | data_[Cd8In16Se16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.3249]
_cell_length_b [11.3249]
_cell_length_c [11.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CdIn2(SeS)2]
_chemical_formula_sum '[Cd8 In16 Se16 S16]'
_cell_volume [1452.4465]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.2500 0.2500 0.7500 1
In In2 16 0.1283 0.3717 0.1283 1
Se Se3 16 0.1157 0.1157 0.6157 1
S S4 16 0.1352 0.1352 0.1352 1
] | 0.668 | 0.032 | 0.247 | 0.0383 |
MP | BaI2 | data_[Ba3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.2789]
_cell_length_b [9.2789]
_cell_length_c [5.2557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaI2]
_chemical_formula_sum '[Ba3 I6]'
_cell_volume [391.8805]
_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 2 0.3333 0.6667 0.0000 1
Ba Ba1 1 0.0000 0.0000 0.5000 1
I I2 3 0.0000 0.2566 0.0000 1
I I3 3 0.0000 0.5919 0.5000 1
] | 3.049 | 0.003 | 0.5521 | 0.0058 |
MP | Cs2NaHoCl6 | data_[Cs8Na4Ho4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8563]
_cell_length_b [10.8563]
_cell_length_c [10.8563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaHoCl6]
_chemical_formula_sum '[Cs8 Na4 Ho4 Cl24]'
_cell_volume [1279.4991]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Ho Ho2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2423 1
] | 5.291 | 0.0 | 0.6873 | 0.0 |
MP | LiFeP3H8O13 | data_[Li2Fe2P6H16O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1230]
_cell_length_b [7.6942]
_cell_length_c [9.9649]
_cell_angle_alpha [84.0286]
_cell_angle_beta [74.1043]
_cell_angle_gamma [78.3466]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeP3H8O13]
_chemical_formula_sum '[Li2 Fe2 P6 H16 O26]'
_cell_volume [513.7367]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.1851 0.1924 0.2378 1
P P3 2 0.2382 0.8055 0.4779 1
P P4 2 0.3275 0.8056 0.7429 1
P P5 2 0.4044 0.5378 0.2691 1
H H6 2 0.0797 0.2587 0.7949 1
H H7 2 0.0998 0.6599 0.0842 1
H H8 2 0.1428 0.3370 0.9905 1
H H9 2 0.1811 0.1819 0.5695 1
H H10 2 0.3090 0.8638 0.1035 1
H H11 2 0.3097 0.3057 0.6013 1
H H12 2 0.3501 0.3745 0.9965 1
H H13 2 0.3593 0.9824 0.9676 1
O O14 2 0.0240 0.2525 0.8985 1
O O15 2 0.0758 0.7125 0.5652 1
O O16 2 0.1114 0.8540 0.8138 1
O O17 2 0.1730 0.2863 0.6203 1
O O18 2 0.1925 0.9602 0.3811 1
O O19 2 0.2130 0.3737 0.0550 1
O O20 2 0.2383 0.4352 0.3256 1
O O21 2 0.2705 0.9857 0.0632 1
O O22 2 0.3630 0.8603 0.5760 1
O O23 2 0.3816 0.5897 0.7462 1
O O24 2 0.4133 0.6516 0.1364 1
O O25 2 0.4155 0.6551 0.3931 1
O O26 2 0.4779 0.8780 0.7910 1
] | 0.465 | 0.053 | 0.1954 | 0.0569 |
MP | KPr(PSe3)2 | data_[K4Pr4P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5736]
_cell_length_b [7.8978]
_cell_length_c [11.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPr(PSe3)2]
_chemical_formula_sum '[K4 Pr4 P8 Se24]'
_cell_volume [1121.1404]
_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 0.1282 0.0872 0.8741 1
Pr Pr1 4 0.3508 0.6033 0.0952 1
P P2 4 0.2099 0.6166 0.7674 1
P P3 4 0.3241 0.0976 0.2534 1
Se Se4 4 0.1103 0.5185 0.8721 1
Se Se5 4 0.1299 0.7144 0.5855 1
Se Se6 4 0.2147 0.2090 0.6390 1
Se Se7 4 0.3287 0.6890 0.3674 1
Se Se8 4 0.4116 0.1895 0.4361 1
Se Se9 4 0.4487 0.5274 0.6839 1
] | 2.011 | 0.0 | 0.4564 | 0.0 |
MP | UZn4P2(H2O5)3 | data_[U4Zn16P8H24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.0498]
_cell_length_b [6.6851]
_cell_length_c [19.8270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [UZn4P2(H2O5)3]
_chemical_formula_sum '[U4 Zn16 P8 H24 O60]'
_cell_volume [1199.5059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.3532 0.7500 1
Zn Zn1 8 0.0468 0.3620 0.0803 1
Zn Zn2 8 0.2281 0.0894 0.4460 1
P P3 8 0.0850 0.1592 0.5815 1
H H4 8 0.0354 0.1128 0.2144 1
H H5 8 0.1892 0.3594 0.1842 1
H H6 8 0.2066 0.3493 0.3580 1
O O7 8 0.0002 0.3347 0.9529 1
O O8 8 0.0028 0.0392 0.4255 1
O O9 8 0.0811 0.3788 0.1813 1
O O10 8 0.1196 0.2064 0.6559 1
O O11 8 0.1762 0.3582 0.7951 1
O O12 8 0.1846 0.3533 0.4064 1
O O13 8 0.2388 0.1317 0.5445 1
O O14 4 0.0000 0.0217 0.2500 1
] | 2.289 | 0.02 | 0.4854 | 0.0264 |
MP | Ag2NClO3 | data_[Ag8N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6639]
_cell_length_b [5.1505]
_cell_length_c [12.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ag2NClO3]
_chemical_formula_sum '[Ag8 N4 Cl4 O12]'
_cell_volume [444.6422]
_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 0.1463 0.7500 0.2518 1
Ag Ag1 4 0.2367 0.7500 0.5325 1
N N2 4 0.1422 0.7500 0.8530 1
Cl Cl3 4 0.1035 0.2500 0.5915 1
O O4 8 0.0660 0.5368 0.8837 1
O O5 4 0.2091 0.2500 0.2922 1
] | 1.71 | 0.005 | 0.4211 | 0.0088 |
MP | NaPWO6 | data_[Na8P8W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4532]
_cell_length_b [12.1632]
_cell_length_c [13.7332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaPWO6]
_chemical_formula_sum '[Na8 P8 W8 O48]'
_cell_volume [961.5726]
_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 0.1125 0.6823 0.6522 1
Na Na1 4 0.4315 0.2079 0.3780 1
P P2 4 0.1341 0.5405 0.8772 1
P P3 4 0.3163 0.1144 0.0627 1
W W4 4 0.1154 0.6029 0.3698 1
W W5 4 0.3581 0.1030 0.6116 1
O O6 4 0.0168 0.5227 0.7531 1
O O7 4 0.0200 0.7065 0.2675 1
O O8 4 0.0312 0.1058 0.5891 1
O O9 4 0.1942 0.0517 0.9545 1
O O10 4 0.2028 0.0851 0.1379 1
O O11 4 0.2040 0.0698 0.4385 1
O O12 4 0.2263 0.6760 0.4956 1
O O13 4 0.2882 0.2374 0.0310 1
O O14 4 0.3505 0.6164 0.9097 1
O O15 4 0.4048 0.5384 0.1427 1
O O16 4 0.4249 0.5819 0.3717 1
O O17 4 0.4836 0.1689 0.7422 1
] | 3.723 | 0.014 | 0.6002 | 0.0199 |
MP | NaPPdS4 | data_[Na4P4Pd4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4516]
_cell_length_b [7.4516]
_cell_length_c [12.4605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [NaPPdS4]
_chemical_formula_sum '[Na4 P4 Pd4 S16]'
_cell_volume [691.8916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2500 1
P P1 4 0.0000 0.5000 0.2500 1
Pd Pd2 4 0.0000 0.5000 0.0000 1
S S3 16 0.1481 0.3519 0.1417 1
] | 1.161 | 0.0 | 0.3427 | 0.0 |
MP | Cs2ErCl5 | data_[Cs8Er4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7593]
_cell_length_b [7.5493]
_cell_length_c [15.5471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2ErCl5]
_chemical_formula_sum '[Cs8 Er4 Cl20]'
_cell_volume [1145.4451]
_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 0.0244 0.7500 0.2119 1
Cs Cs1 4 0.1650 0.2500 0.4169 1
Er Er2 4 0.1750 0.2500 0.0642 1
Cl Cl3 8 0.1697 0.5007 0.6175 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0215 0.2500 0.1991 1
Cl Cl6 4 0.2145 0.7500 0.4097 1
] | 4.954 | 0.0 | 0.6708 | 0.0 |
MP | Li4Mn3Co3(NiO8)2 | data_[Li8Mn6Co6Ni4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9270]
_cell_length_b [5.7516]
_cell_length_c [9.5558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Co3(NiO8)2]
_chemical_formula_sum '[Li8 Mn6 Co6 Ni4 O32]'
_cell_volume [545.5948]
_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 0.0048 0.0000 0.9989 1
Li Li1 2 0.0058 0.0000 0.4961 1
Li Li2 2 0.1643 0.5000 0.8948 1
Li Li3 2 0.3307 0.0000 0.3909 1
Mn Mn4 4 0.4148 0.2471 0.7154 1
Mn Mn5 2 0.3298 0.5000 0.2157 1
Co Co6 4 0.0832 0.2527 0.2133 1
Co Co7 2 0.1680 0.0000 0.7134 1
Ni Ni8 2 0.1670 0.5000 0.4889 1
Ni Ni9 2 0.3343 0.0000 0.9904 1
O O10 4 0.0824 0.2365 0.6084 1
O O11 4 0.2379 0.2740 0.3297 1
O O12 4 0.2554 0.2223 0.8298 1
O O13 4 0.4229 0.2606 0.1069 1
O O14 2 0.0004 0.0000 0.3107 1
O O15 2 0.0008 0.0000 0.8126 1
O O16 2 0.0168 0.5000 0.3243 1
O O17 2 0.1597 0.0000 0.1128 1
O O18 2 0.1656 0.5000 0.1086 1
O O19 2 0.3334 0.0000 0.6076 1
O O20 2 0.3424 0.5000 0.6037 1
O O21 2 0.4826 0.0000 0.8316 1
] | 0.899 | 0.118 | 0.2959 | 0.1053 |
MP | Ba2YF7 | data_[Ba8Y4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9318]
_cell_length_b [13.2285]
_cell_length_c [8.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2YF7]
_chemical_formula_sum '[Ba8 Y4 F28]'
_cell_volume [700.2344]
_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 0.2622 0.0625 0.6766 1
Ba Ba1 4 0.2655 0.7203 0.5526 1
Y Y2 4 0.2210 0.1256 0.2158 1
F F3 4 0.0084 0.1056 0.4238 1
F F4 4 0.0086 0.2317 0.7048 1
F F5 4 0.1188 0.5753 0.3690 1
F F6 4 0.2941 0.1399 0.9727 1
F F7 4 0.2998 0.5385 0.7118 1
F F8 4 0.4787 0.1048 0.4079 1
F F9 4 0.4802 0.2466 0.6966 1
] | 7.167 | 0.003 | 0.7643 | 0.0058 |
MP | KNaAl6Si6(HO6)4 | data_[K2Na2Al12Si12H8O48]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2104]
_cell_length_b [9.0644]
_cell_length_c [20.0790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KNaAl6Si6(HO6)4]
_chemical_formula_sum '[K2 Na2 Al12 Si12 H8 O48]'
_cell_volume [943.5314]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0971 0.2500 1
Na Na1 2 0.5000 0.4266 0.7500 1
Al Al2 4 0.2481 0.0861 0.0011 1
Al Al3 4 0.2530 0.4157 0.0007 1
Al Al4 4 0.4639 0.2609 0.1377 1
Si Si5 4 0.0166 0.4320 0.3619 1
Si Si6 4 0.0518 0.2443 0.8634 1
Si Si7 4 0.4599 0.0711 0.6369 1
H H8 4 0.1230 0.1440 0.4309 1
H H9 4 0.3626 0.3423 0.5553 1
O O10 4 0.0312 0.4513 0.4442 1
O O11 4 0.0459 0.0587 0.4503 1
O O12 4 0.0953 0.4065 0.8300 1
O O13 4 0.1081 0.2488 0.9444 1
O O14 4 0.2114 0.3046 0.3413 1
O O15 4 0.2471 0.1927 0.6597 1
O O16 4 0.2558 0.1344 0.8306 1
O O17 4 0.2723 0.3943 0.1729 1
O O18 4 0.3741 0.2506 0.0511 1
O O19 4 0.4122 0.0852 0.1718 1
O O20 4 0.4542 0.4336 0.5487 1
O O21 4 0.4623 0.0574 0.5552 1
] | 4.737 | 0.014 | 0.6596 | 0.0199 |
MP | RbLiMg30O31 | data_[Rb1Li1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.6264]
_cell_length_b [8.6594]
_cell_length_c [8.4787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [RbLiMg30O31]
_chemical_formula_sum '[Rb1 Li1 Mg30 O31]'
_cell_volume [633.3544]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.0000 0.9082 1
Li Li1 1 0.0000 0.0000 0.0133 1
Mg Mg2 4 0.2436 0.2487 0.0040 1
Mg Mg3 4 0.2510 0.2471 0.5015 1
Mg Mg4 2 0.0000 0.2463 0.2492 1
Mg Mg5 2 0.0000 0.2508 0.7544 1
Mg Mg6 2 0.2176 0.0000 0.7567 1
Mg Mg7 2 0.2456 0.5000 0.7530 1
Mg Mg8 2 0.2482 0.0000 0.2394 1
Mg Mg9 2 0.2488 0.5000 0.2519 1
Mg Mg10 2 0.5000 0.2453 0.2421 1
Mg Mg11 2 0.5000 0.2792 0.7516 1
Mg Mg12 1 0.0000 0.0000 0.4973 1
Mg Mg13 1 0.0000 0.5000 0.0041 1
Mg Mg14 1 0.0000 0.5000 0.4993 1
Mg Mg15 1 0.5000 0.0000 0.4780 1
Mg Mg16 1 0.5000 0.5000 0.0097 1
Mg Mg17 1 0.5000 0.5000 0.4957 1
O O18 4 0.2507 0.2491 0.2531 1
O O19 4 0.2569 0.2441 0.7529 1
O O20 2 0.0000 0.2503 0.5039 1
O O21 2 0.0000 0.2619 0.9997 1
O O22 2 0.2281 0.0000 0.9996 1
O O23 2 0.2484 0.5000 0.0005 1
O O24 2 0.2517 0.5000 0.5040 1
O O25 2 0.2597 0.0000 0.5110 1
O O26 2 0.5000 0.2437 0.5083 1
O O27 2 0.5000 0.2714 0.9995 1
O O28 1 0.0000 0.0000 0.2620 1
O O29 1 0.0000 0.0000 0.7356 1
O O30 1 0.0000 0.5000 0.2547 1
O O31 1 0.0000 0.5000 0.7478 1
O O32 1 0.5000 0.0000 0.2476 1
O O33 1 0.5000 0.5000 0.2567 1
O O34 1 0.5000 0.5000 0.7442 1
] | 3.047 | 0.085 | 0.5519 | 0.082 |
MP | Pb(SeO3)2 | data_[Pb4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [15.0815]
_cell_length_b [6.4499]
_cell_length_c [5.4839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Pb(SeO3)2]
_chemical_formula_sum '[Pb4 Se8 O24]'
_cell_volume [533.4458]
_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
[
Pb Pb0 4 0.0000 0.3065 0.2500 1
Se Se1 8 0.1552 0.2276 0.7507 1
O O2 8 0.0779 0.4022 0.5919 1
O O3 8 0.0843 0.1300 0.9878 1
O O4 8 0.2266 0.3889 0.8745 1
] | 0.892 | 0.157 | 0.2945 | 0.1305 |
MP | Na4TaAl3(PO4)6 | data_[Na4Ta1Al3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
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 [P1]
_cell_length_a [8.5792]
_cell_length_b [8.5808]
_cell_length_c [8.7308]
_cell_angle_alpha [60.6759]
_cell_angle_beta [60.6917]
_cell_angle_gamma [60.0620]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4TaAl3(PO4)6]
_chemical_formula_sum '[Na4 Ta1 Al3 P6 O24]'
_cell_volume [459.3405]
_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 0.0056 0.0179 0.9898 1
Na Na1 1 0.3876 0.7460 0.7542 1
Na Na2 1 0.4900 0.5010 0.4917 1
Na Na3 1 0.7512 0.1107 0.7525 1
Ta Ta4 1 0.8613 0.8577 0.4224 1
Al Al5 1 0.1485 0.1532 0.5559 1
Al Al6 1 0.3489 0.3526 0.9399 1
Al Al7 1 0.6438 0.6416 0.0710 1
P P8 1 0.0389 0.7429 0.7607 1
P P9 1 0.2647 0.5276 0.2423 1
P P10 1 0.4527 0.0401 0.7583 1
P P11 1 0.5259 0.9636 0.2467 1
P P12 1 0.7535 0.4529 0.7595 1
P P13 1 0.9622 0.2634 0.2504 1
O O14 1 0.0063 0.7829 0.5806 1
O O15 1 0.0649 0.9201 0.7403 1
O O16 1 0.0845 0.7173 0.2579 1
O O17 1 0.1340 0.2899 0.0799 1
O O18 1 0.2171 0.3650 0.4169 1
O O19 1 0.2256 0.5742 0.7671 1
O O20 1 0.2763 0.0624 0.7329 1
O O21 1 0.2953 0.5107 0.0621 1
O O22 1 0.3650 0.9930 0.4273 1
O O23 1 0.4305 0.5571 0.2334 1
O O24 1 0.4368 0.2225 0.7668 1
O O25 1 0.4893 0.8624 0.9244 1
O O26 1 0.5049 0.1331 0.0699 1
O O27 1 0.5545 0.7788 0.2353 1
O O28 1 0.5806 0.4327 0.7634 1
O O29 1 0.6317 0.0068 0.5815 1
O O30 1 0.7160 0.9393 0.2607 1
O O31 1 0.7174 0.4919 0.9272 1
O O32 1 0.7774 0.4305 0.2379 1
O O33 1 0.7827 0.6313 0.5822 1
O O34 1 0.8596 0.7216 0.9248 1
O O35 1 0.9266 0.2719 0.7360 1
O O36 1 0.9385 0.0843 0.2619 1
O O37 1 0.9873 0.2115 0.4347 1
] | 3.562 | 0.013 | 0.5894 | 0.0188 |
MP | LiErO2 | data_[Li4Er4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1392]
_cell_length_b [6.1656]
_cell_length_c [6.2026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiErO2]
_chemical_formula_sum '[Li4 Er4 O8]'
_cell_volume [205.1259]
_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 0.2841 0.1508 0.5529 1
Er Er1 4 0.2364 0.6293 0.4825 1
O O2 4 0.0043 0.1644 0.8336 1
O O3 4 0.4554 0.6106 0.2652 1
] | 4.111 | 0.0 | 0.6245 | 0.0 |
MP | VCoO3 | data_[V2Co2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9952]
_cell_length_b [5.1158]
_cell_length_c [5.5042]
_cell_angle_alpha [62.2973]
_cell_angle_beta [63.7639]
_cell_angle_gamma [61.3466]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VCoO3]
_chemical_formula_sum '[V2 Co2 O6]'
_cell_volume [104.8450]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3526 0.3368 0.9541 1
Co Co1 2 0.1491 0.1407 0.5734 1
O O2 2 0.0724 0.4419 0.7668 1
O O3 2 0.2695 0.9355 0.2375 1
O O4 2 0.4627 0.7267 0.7627 1
] | 0.114 | 0.022 | 0.0711 | 0.0285 |
MP | CsLi7(NiO3)2 | data_[Cs2Li14Ni4O12]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1974]
_cell_length_b [3.7175]
_cell_length_c [10.2501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsLi7(NiO3)2]
_chemical_formula_sum '[Cs2 Li14 Ni4 O12]'
_cell_volume [387.8741]
_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 0.0000 0.0000 0.0000 1
Li Li1 4 0.1664 0.0000 0.2728 1
Li Li2 4 0.2309 0.5000 0.1058 1
Li Li3 4 0.2487 0.0000 0.5835 1
Li Li4 2 0.0000 0.5000 0.5000 1
Ni Ni5 4 0.0827 0.5000 0.7423 1
O O6 4 0.1005 0.5000 0.2646 1
O O7 4 0.1718 0.5000 0.5878 1
O O8 4 0.2042 0.5000 0.8850 1
] | 2.442 | 0.116 | 0.5002 | 0.104 |
MP | NaFeSnO4 | data_[Na4Fe4Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.1211]
_cell_length_b [11.1506]
_cell_length_c [9.4585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaFeSnO4]
_chemical_formula_sum '[Na4 Fe4 Sn4 O16]'
_cell_volume [329.1790]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0991 0.2571 1
Na Na1 2 0.5000 0.4039 0.7409 1
Fe Fe2 2 0.0000 0.1360 0.9348 1
Fe Fe3 2 0.0000 0.3555 0.4192 1
Sn Sn4 2 0.5000 0.1470 0.5837 1
Sn Sn5 2 0.5000 0.3624 0.0626 1
O O6 2 0.0000 0.0329 0.5225 1
O O7 2 0.0000 0.2709 0.6189 1
O O8 2 0.0000 0.3225 0.9190 1
O O9 2 0.0000 0.4046 0.2067 1
O O10 2 0.5000 0.0954 0.7970 1
O O11 2 0.5000 0.1750 0.0740 1
O O12 2 0.5000 0.2353 0.3851 1
O O13 2 0.5000 0.4639 0.4786 1
] | 1.856 | 0.007 | 0.4388 | 0.0115 |
MP | Ba3ScN3 | data_[Ba6Sc2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.5520]
_cell_length_b [8.5520]
_cell_length_c [5.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3ScN3]
_chemical_formula_sum '[Ba6 Sc2 N6]'
_cell_volume [359.5404]
_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 6 0.0685 0.3517 0.7500 1
Sc Sc1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1193 0.4067 0.2500 1
] | 0.195 | 0.275 | 0.1062 | 0.1963 |
MP | FeBi(SeO3)3 | data_[Fe4Bi4Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7475]
_cell_length_b [8.8827]
_cell_length_c [12.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [FeBi(SeO3)3]
_chemical_formula_sum '[Fe4 Bi4 Se12 O36]'
_cell_volume [889.9664]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2479 0.7781 0.1705 1
Bi Bi1 4 0.2160 0.2092 0.9722 1
Se Se2 4 0.0635 0.4503 0.1761 1
Se Se3 4 0.0737 0.9005 0.7233 1
Se Se4 4 0.0907 0.4089 0.4562 1
O O5 4 0.0371 0.6415 0.1697 1
O O6 4 0.0444 0.3959 0.0453 1
O O7 4 0.0566 0.0743 0.6655 1
O O8 4 0.0835 0.6066 0.4579 1
O O9 4 0.1226 0.3733 0.5848 1
O O10 4 0.1311 0.8919 0.0529 1
O O11 4 0.1378 0.3349 0.7963 1
O O12 4 0.1462 0.9010 0.2899 1
O O13 4 0.1786 0.7893 0.6330 1
] | 2.625 | 0.0 | 0.5169 | 0.0 |
MP | Cr3(CuO6)2 | data_[Cr12Cu8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6298]
_cell_length_b [9.0124]
_cell_length_c [14.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr3(CuO6)2]
_chemical_formula_sum '[Cr12 Cu8 O48]'
_cell_volume [948.0254]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0291 0.1131 0.1433 1
Cr Cr1 4 0.2579 0.6209 0.1495 1
Cr Cr2 4 0.4533 0.2481 0.4918 1
Cu Cu3 4 0.1291 0.5302 0.8822 1
Cu Cu4 4 0.3657 0.5286 0.6134 1
O O5 4 0.0181 0.2173 0.6841 1
O O6 4 0.1178 0.5727 0.1888 1
O O7 4 0.1210 0.5046 0.7482 1
O O8 4 0.1542 0.5777 0.0184 1
O O9 4 0.1652 0.1139 0.0970 1
O O10 4 0.1920 0.5592 0.4543 1
O O11 4 0.2401 0.1713 0.4329 1
O O12 4 0.2843 0.6942 0.6632 1
O O13 4 0.3801 0.6198 0.9458 1
O O14 4 0.4577 0.1692 0.8917 1
O O15 4 0.4640 0.5322 0.2266 1
O O16 4 0.4903 0.1329 0.0882 1
] | 0.118 | 0.065 | 0.073 | 0.0667 |
MP | InCu(WO4)2 | data_[In4Cu4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7712]
_cell_length_b [11.8397]
_cell_length_c [5.0839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InCu(WO4)2]
_chemical_formula_sum '[In4 Cu4 W8 O32]'
_cell_volume [587.7029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.1674 0.2500 1
Cu Cu1 4 0.0000 0.3497 0.7500 1
W W2 8 0.2446 0.4147 0.2441 1
O O3 8 0.1189 0.3140 0.0950 1
O O4 8 0.1280 0.1830 0.6030 1
O O5 8 0.1438 0.0531 0.0678 1
O O6 8 0.1452 0.4498 0.5557 1
] | 0.625 | 0.041 | 0.2368 | 0.0465 |
MP | Li4Mn5(P3O11)2 | data_[Li8Mn10P12O44]
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 [12.7901]
_cell_length_b [6.6901]
_cell_length_c [10.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Mn5(P3O11)2]
_chemical_formula_sum '[Li8 Mn10 P12 O44]'
_cell_volume [916.1211]
_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 0.1857 0.6542 0.0682 1
Li Li1 4 0.3348 0.0271 0.3867 1
Mn Mn2 4 0.1319 0.2448 0.7816 1
Mn Mn3 4 0.3467 0.0066 0.8021 1
Mn Mn4 2 0.0000 0.0000 0.0000 1
P P5 4 0.0951 0.7368 0.7789 1
P P6 4 0.2673 0.1074 0.0686 1
P P7 4 0.4180 0.7234 0.5764 1
O O8 4 0.0135 0.7024 0.6506 1
O O9 4 0.0178 0.7260 0.3679 1
O O10 4 0.1661 0.5815 0.2581 1
O O11 4 0.1685 0.5570 0.8292 1
O O12 4 0.1802 0.5521 0.5476 1
O O13 4 0.2577 0.2492 0.6744 1
O O14 4 0.2721 0.2149 0.9459 1
O O15 4 0.3484 0.6239 0.1263 1
O O16 4 0.3831 0.5017 0.6172 1
O O17 4 0.3910 0.7349 0.4327 1
O O18 4 0.4629 0.2373 0.8625 1
] | 3.101 | 0.035 | 0.5561 | 0.0411 |
MP | Li2O | data_[Li8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6588]
_cell_length_b [4.6588]
_cell_length_c [4.6588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2O]
_chemical_formula_sum '[Li8 O4]'
_cell_volume [101.1193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
] | 4.899 | 0.0 | 0.668 | 0.0 |
MP | DyNbO4 | data_[Dy4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.8121]
_cell_length_b [5.8121]
_cell_length_c [7.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [DyNbO4]
_chemical_formula_sum '[Dy4 Nb4 O16]'
_cell_volume [266.6152]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1291 0.6567 0.5214 1
] | 2.359 | 0.343 | 0.4922 | 0.2292 |
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