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 | LuCu(WO4)2 | data_[Lu2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
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 [P2/c]
_cell_length_a [5.0813]
_cell_length_b [5.9458]
_cell_length_c [10.9304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LuCu(WO4)2]
_chemical_formula_sum '[Lu2 Cu2 W4 O16]'
_cell_volume [298.3850]
_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
[
Lu Lu0 2 0.0000 0.3363 0.7500 1
Cu Cu1 2 0.5000 0.2940 0.2500 1
W W2 4 0.2387 0.1694 0.4906 1
O O3 4 0.1645 0.0939 0.1105 1
O O4 4 0.2185 0.3643 0.6166 1
O O5 4 0.2672 0.3660 0.3655 1
O O6 4 0.3349 0.1139 0.9006 1
] | 1.096 | 0.037 | 0.3318 | 0.0429 |
MP | LiFeSiO4 | data_[Li4Fe4Si4O16]
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]
_cell_length_a [8.0322]
_cell_length_b [5.1461]
_cell_length_c [8.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li4 Fe4 Si4 O16]'
_cell_volume [335.3243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1475 0.1555 0.4447 1
Li Li1 2 0.3760 0.7800 0.9677 1
Fe Fe2 2 0.0415 0.0761 0.7592 1
Fe Fe3 2 0.4711 0.7438 0.3228 1
Si Si4 2 0.2468 0.6963 0.5852 1
Si Si5 2 0.2636 0.2792 0.1211 1
O O6 2 0.0585 0.7465 0.4482 1
O O7 2 0.1334 0.2897 0.9360 1
O O8 2 0.1539 0.3574 0.2535 1
O O9 2 0.2198 0.8321 0.7530 1
O O10 2 0.3020 0.3895 0.6160 1
O O11 2 0.3491 0.9885 0.1586 1
O O12 2 0.3895 0.8612 0.5128 1
O O13 2 0.4227 0.4916 0.1376 1
] | 2.55 | 0.076 | 0.5101 | 0.0752 |
MP | TiSCl6O | data_[Ti2S2Cl12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6321]
_cell_length_b [8.1888]
_cell_length_c [11.2252]
_cell_angle_alpha [108.5038]
_cell_angle_beta [91.3816]
_cell_angle_gamma [113.7164]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiSCl6O]
_chemical_formula_sum '[Ti2 S2 Cl12 O2]'
_cell_volume [521.1370]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0696 0.2328 0.1424 1
S S1 2 0.3545 0.0236 0.2999 1
Cl Cl2 2 0.0342 0.7346 0.6668 1
Cl Cl3 2 0.0608 0.8262 0.3269 1
Cl Cl4 2 0.1578 0.6807 0.9389 1
Cl Cl5 2 0.1947 0.1091 0.9399 1
Cl Cl6 2 0.3877 0.4987 0.1924 1
Cl Cl7 2 0.4532 0.2290 0.4834 1
O O8 2 0.2964 0.1052 0.2132 1
] | 2.654 | 0.022 | 0.5194 | 0.0285 |
MP | KTeO2F | data_[K12Te12O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3496]
_cell_length_b [15.2684]
_cell_length_c [13.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KTeO2F]
_chemical_formula_sum '[K12 Te12 O24 F12]'
_cell_volume [1169.8410]
_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
[
K K0 4 0.1595 0.1850 0.8680 1
K K1 4 0.2069 0.6845 0.9853 1
K K2 4 0.3375 0.0713 0.6010 1
Te Te3 4 0.0820 0.0513 0.2820 1
Te Te4 4 0.3193 0.5384 0.5932 1
Te Te5 4 0.4265 0.1843 0.1974 1
O O6 4 0.1606 0.5235 0.9010 1
O O7 4 0.1781 0.2452 0.6779 1
O O8 4 0.1826 0.5491 0.6988 1
O O9 4 0.2658 0.0981 0.0822 1
O O10 4 0.3688 0.0310 0.8162 1
O O11 4 0.3841 0.1064 0.3199 1
F F12 4 0.0162 0.1483 0.3833 1
F F13 4 0.3405 0.6770 0.6105 1
F F14 4 0.4694 0.2424 0.5693 1
] | 3.747 | 0.0 | 0.6018 | 0.0 |
MP | Al(PO3)3 | data_[Al12P36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0624]
_cell_length_b [18.9668]
_cell_length_c [9.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Al(PO3)3]
_chemical_formula_sum '[Al12 P36 O108]'
_cell_volume [1861.6568]
_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
[
Al Al0 4 0.0126 0.7546 0.5192 1
Al Al1 4 0.4928 0.0878 0.9858 1
Al Al2 4 0.4947 0.5803 0.4895 1
P P3 4 0.1255 0.9685 0.8078 1
P P4 4 0.1383 0.3013 0.8325 1
P P5 4 0.1425 0.3632 0.3320 1
P P6 4 0.2315 0.5157 0.7196 1
P P7 4 0.2441 0.1821 0.7366 1
P P8 4 0.2675 0.1490 0.2746 1
P P9 4 0.3530 0.0280 0.1516 1
P P10 4 0.3687 0.6358 0.6791 1
P P11 4 0.3705 0.3034 0.6853 1
O O12 4 0.0185 0.9467 0.8155 1
O O13 4 0.0375 0.6353 0.8531 1
O O14 4 0.0398 0.2882 0.8632 1
O O15 4 0.0871 0.0002 0.6356 1
O O16 4 0.1095 0.3561 0.6986 1
O O17 4 0.1266 0.6869 0.6967 1
O O18 4 0.1267 0.4752 0.5615 1
O O19 4 0.1522 0.1297 0.6009 1
O O20 4 0.1530 0.1824 0.1122 1
O O21 4 0.1634 0.2273 0.7791 1
O O22 4 0.1668 0.4406 0.2918 1
O O23 4 0.2133 0.9775 0.4669 1
O O24 4 0.2243 0.0949 0.3617 1
O O25 4 0.2742 0.4278 0.1384 1
O O26 4 0.2750 0.3125 0.0178 1
O O27 4 0.2760 0.3530 0.5211 1
O O28 4 0.2820 0.2355 0.6415 1
O O29 4 0.3397 0.1019 0.2195 1
O O30 4 0.3432 0.4759 0.8706 1
O O31 4 0.3627 0.1554 0.9074 1
O O32 4 0.3668 0.1956 0.4221 1
O O33 4 0.3768 0.0294 0.7774 1
O O34 4 0.4036 0.3377 0.8523 1
O O35 4 0.4122 0.3285 0.3492 1
O O36 4 0.4484 0.9631 0.6136 1
O O37 4 0.4686 0.3900 0.1599 1
O O38 4 0.4800 0.2869 0.6792 1
] | 5.805 | 0.021 | 0.7107 | 0.0275 |
MP | CsClO3 | data_[Cs2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.5735]
_cell_length_b [4.7262]
_cell_length_c [6.8128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CsClO3]
_chemical_formula_sum '[Cs2 Cl2 O6]'
_cell_volume [211.6553]
_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 0.0027 0.5115 1
Cl Cl1 2 0.0000 0.4693 0.9700 1
O O2 4 0.1843 0.5204 0.8426 1
O O3 2 0.0000 0.1567 0.0202 1
] | 5.136 | 0.072 | 0.6799 | 0.0722 |
MP | Cs4Zr3S14 | data_[Cs16Zr12S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.4735]
_cell_length_b [8.7108]
_cell_length_c [14.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs4Zr3S14]
_chemical_formula_sum '[Cs16 Zr12 S56]'
_cell_volume [2587.9784]
_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 0.0612 0.2381 0.1438 1
Cs Cs1 8 0.2054 0.3183 0.6117 1
Zr Zr2 8 0.1679 0.2518 0.9142 1
Zr Zr3 4 0.0000 0.2629 0.7500 1
S S4 8 0.0419 0.3397 0.6125 1
S S5 8 0.0691 0.0860 0.9122 1
S S6 8 0.0852 0.4767 0.8687 1
S S7 8 0.0959 0.1674 0.7108 1
S S8 8 0.1417 0.0402 0.3896 1
S S9 8 0.1669 0.4855 0.3358 1
S S10 8 0.2215 0.2838 0.0988 1
] | 1.466 | 0.0 | 0.3889 | 0.0 |
MP | Na8H10S8O17 | data_[Na32H40S32O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6118]
_cell_length_b [11.3902]
_cell_length_c [17.5658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na8H10S8O17]
_chemical_formula_sum '[Na32 H40 S32 O68]'
_cell_volume [2314.6815]
_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 0.1689 0.6317 0.2541 1
Na Na1 4 0.1755 0.1011 0.5899 1
Na Na2 4 0.1848 0.6002 0.5961 1
Na Na3 4 0.3378 0.1274 0.4065 1
Na Na4 4 0.3428 0.6274 0.4104 1
Na Na5 4 0.4859 0.1424 0.6014 1
Na Na6 4 0.4889 0.6418 0.6059 1
Na Na7 4 0.4898 0.1144 0.2476 1
H H8 4 0.0635 0.1121 0.8827 1
H H9 4 0.0695 0.2010 0.2778 1
H H10 4 0.0721 0.6168 0.8802 1
H H11 4 0.0728 0.0625 0.2771 1
H H12 4 0.0743 0.1002 0.9729 1
H H13 4 0.0788 0.6257 0.9704 1
H H14 4 0.0884 0.5680 0.4034 1
H H15 4 0.0909 0.1309 0.3979 1
H H16 4 0.0955 0.7070 0.4055 1
H H17 4 0.1382 0.2177 0.4630 1
S S18 4 0.1411 0.1205 0.7635 1
S S19 4 0.1432 0.6152 0.7618 1
S S20 4 0.1935 0.1475 0.0784 1
S S21 4 0.1971 0.6461 0.0851 1
S S22 4 0.3160 0.1235 0.7646 1
S S23 4 0.3180 0.6213 0.7675 1
S S24 4 0.3520 0.1131 0.0442 1
S S25 4 0.3560 0.6163 0.0481 1
O O26 4 0.0230 0.0817 0.9260 1
O O27 4 0.0303 0.1304 0.2964 1
O O28 4 0.0310 0.6475 0.9231 1
O O29 4 0.1376 0.6352 0.3918 1
O O30 4 0.1451 0.1371 0.4448 1
O O31 4 0.3441 0.1128 0.6844 1
O O32 4 0.3522 0.6002 0.6895 1
O O33 4 0.3556 0.7404 0.7956 1
O O34 4 0.3565 0.5146 0.5247 1
O O35 4 0.3622 0.0090 0.5247 1
O O36 4 0.3632 0.0197 0.8097 1
O O37 4 0.3640 0.2335 0.8000 1
O O38 4 0.3698 0.1872 0.9768 1
O O39 4 0.3700 0.5296 0.8204 1
O O40 4 0.3711 0.6955 0.9826 1
O O41 4 0.4430 0.1407 0.1070 1
O O42 4 0.4464 0.6424 0.1114 1
] | 3.838 | 0.098 | 0.6076 | 0.0914 |
MP | TeHO3 | data_[Te8H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.9846]
_cell_length_b [8.3279]
_cell_length_c [4.8350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TeHO3]
_chemical_formula_sum '[Te8 H8 O24]'
_cell_volume [482.5596]
_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
[
Te Te0 4 0.0614 0.3578 0.8554 1
Te Te1 4 0.1120 0.9641 0.5007 1
H H2 4 0.2081 0.8174 0.8940 1
H H3 4 0.2297 0.0616 0.0940 1
O O4 4 0.0173 0.0933 0.2408 1
O O5 4 0.0427 0.4498 0.4994 1
O O6 4 0.0755 0.7677 0.2955 1
O O7 4 0.1516 0.1535 0.6994 1
O O8 4 0.2223 0.8337 0.6957 1
O O9 4 0.2389 0.9819 0.2415 1
] | 2.123 | 0.026 | 0.4684 | 0.0325 |
MP | Ba4Ir3N7 | data_[Ba16Ir12N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.7940]
_cell_length_b [6.4320]
_cell_length_c [18.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba4Ir3N7]
_chemical_formula_sum '[Ba16 Ir12 N28]'
_cell_volume [1084.6936]
_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 0.1331 0.2359 0.5761 1
Ba Ba1 4 0.2835 0.1705 0.3792 1
Ba Ba2 4 0.2854 0.2777 0.0259 1
Ba Ba3 2 0.0000 0.3292 0.7500 1
Ba Ba4 2 0.5000 0.0923 0.7500 1
Ir Ir5 4 0.0452 0.2291 0.1489 1
Ir Ir6 4 0.3508 0.4104 0.2408 1
Ir Ir7 4 0.4518 0.3078 0.9136 1
N N8 4 0.0461 0.4629 0.4168 1
N N9 4 0.0687 0.0128 0.9093 1
N N10 4 0.2482 0.1461 0.2022 1
N N11 4 0.2993 0.3934 0.8025 1
N N12 4 0.4281 0.4994 0.6732 1
N N13 4 0.4517 0.0714 0.5828 1
N N14 2 0.0000 0.2453 0.2500 1
N N15 2 0.5000 0.5000 0.0000 1
] | 0.074 | 0.3 | 0.0511 | 0.2088 |
MP | AuSO4 | data_[Au8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5319]
_cell_length_b [10.5978]
_cell_length_c [8.7913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AuSO4]
_chemical_formula_sum '[Au8 S8 O32]'
_cell_volume [794.9072]
_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
[
Au Au0 8 0.0536 0.0159 0.6338 1
S S1 8 0.2304 0.1383 0.9212 1
O O2 8 0.1173 0.6465 0.8276 1
O O3 8 0.1363 0.0273 0.8672 1
O O4 8 0.1520 0.2422 0.4129 1
O O5 8 0.2282 0.6099 0.0876 1
] | 1.601 | 0.0 | 0.4072 | 0.0 |
MP | SrP3H15(N2O5)2 | data_[Sr4P12H60N16O40]
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
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 [P2_1/c]
_cell_length_a [10.9886]
_cell_length_b [10.6457]
_cell_length_c [13.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrP3H15(N2O5)2]
_chemical_formula_sum '[Sr4 P12 H60 N16 O40]'
_cell_volume [1321.1231]
_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 0.1532 0.5255 0.9535 1
P P1 4 0.0477 0.2221 0.0027 1
P P2 4 0.0732 0.6463 0.3481 1
P P3 4 0.2566 0.6595 0.6058 1
H H4 4 0.1128 0.6742 0.6904 1
H H5 4 0.1142 0.0674 0.1403 1
H H6 4 0.1849 0.0694 0.7999 1
H H7 4 0.1913 0.2185 0.7596 1
H H8 4 0.2043 0.0071 0.9805 1
H H9 4 0.2881 0.1092 0.7424 1
H H10 4 0.3282 0.2001 0.5923 1
H H11 4 0.3360 0.1612 0.8794 1
H H12 4 0.3434 0.5038 0.8272 1
H H13 4 0.3946 0.1011 0.4290 1
H H14 4 0.4078 0.6385 0.2454 1
H H15 4 0.4302 0.7399 0.0353 1
H H16 4 0.4543 0.1085 0.6772 1
H H17 4 0.4705 0.6966 0.4447 1
H H18 4 0.4770 0.0399 0.1731 1
N N19 4 0.0660 0.1535 0.1272 1
N N20 4 0.1037 0.6593 0.6084 1
N N21 4 0.2112 0.5898 0.4754 1
N N22 4 0.2502 0.1380 0.7970 1
O O23 4 0.0300 0.1374 0.5152 1
O O24 4 0.0377 0.5496 0.2530 1
O O25 4 0.1050 0.7201 0.8300 1
O O26 4 0.1691 0.1850 0.9863 1
O O27 4 0.3049 0.7072 0.1004 1
O O28 4 0.3247 0.0341 0.3868 1
O O29 4 0.3508 0.1149 0.6273 1
O O30 4 0.3614 0.5771 0.7071 1
O O31 4 0.4534 0.5994 0.3250 1
O O32 4 0.4939 0.2499 0.4834 1
] | 4.915 | 0.085 | 0.6688 | 0.082 |
MP | Rb2Ni(PS3)2 | data_[Rb4Ni2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
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 [5.9669]
_cell_length_b [12.6643]
_cell_length_c [8.9346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Ni(PS3)2]
_chemical_formula_sum '[Rb4 Ni2 P4 S12]'
_cell_volume [572.1391]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3093 0.6810 0.0333 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
P P2 4 0.3449 0.0360 0.8739 1
S S3 4 0.0486 0.5725 0.2607 1
S S4 4 0.2012 0.1587 0.9462 1
S S5 4 0.4419 0.5659 0.7384 1
] | 0.81 | 0.032 | 0.278 | 0.0383 |
MP | TlBr4N | data_[Tl4Br16N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [7.4101]
_cell_length_b [10.3002]
_cell_length_c [13.2504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TlBr4N]
_chemical_formula_sum '[Tl4 Br16 N4]'
_cell_volume [1011.3482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2500 0.0000 0.6443 1
Br Br1 8 0.0000 0.1130 0.1996 1
Br Br2 8 0.0714 0.1938 0.5645 1
N N3 4 0.1427 0.2500 0.2500 1
] | 0.112 | 0.415 | 0.0702 | 0.2612 |
MP | MgTe | data_[Mg2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2445]
_cell_length_b [4.2445]
_cell_length_c [6.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgTe]
_chemical_formula_sum '[Mg2 Te2]'
_cell_volume [107.0855]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2500 1
] | 0.988 | 0.055 | 0.3127 | 0.0585 |
MP | CsLiU(PS4)2 | data_[Cs18Li18U18P36S144]
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
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [15.6508]
_cell_length_b [15.6508]
_cell_length_c [29.0319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CsLiU(PS4)2]
_chemical_formula_sum '[Cs18 Li18 U18 P36 S144]'
_cell_volume [6158.5781]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 12 0.0000 0.0000 0.4226 1
Cs Cs1 6 0.0000 0.0000 0.2500 1
Li Li2 18 0.0000 0.3611 0.2500 1
U U3 18 0.0000 0.3366 0.7500 1
P P4 36 0.0373 0.5105 0.8376 1
S S5 36 0.0031 0.8104 0.6468 1
S S6 36 0.0076 0.4864 0.9068 1
S S7 36 0.0099 0.2520 0.6636 1
S S8 36 0.0863 0.5118 0.7018 1
] | 0.153 | 0.0 | 0.0888 | 0.0 |
MP | Na2MnPHO3F4 | data_[Na4Mn2P2H2O6F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8509]
_cell_length_b [7.9738]
_cell_length_c [7.0490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MnPHO3F4]
_chemical_formula_sum '[Na4 Mn2 P2 H2 O6 F8]'
_cell_volume [311.0568]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0190 0.7500 0.5409 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
P P3 2 0.4559 0.2500 0.8811 1
H H4 2 0.4153 0.2500 0.1857 1
O O5 4 0.4199 0.0888 0.7656 1
O O6 2 0.3103 0.2500 0.0351 1
F F7 4 0.1325 0.0172 0.3352 1
F F8 2 0.2643 0.7500 0.9704 1
F F9 2 0.4385 0.7500 0.6052 1
] | 2.994 | 0.038 | 0.5478 | 0.0438 |
MP | Mn2P2H7NO10 | data_[Mn8P8H28N4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9591]
_cell_length_b [7.9338]
_cell_length_c [16.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mn2P2H7NO10]
_chemical_formula_sum '[Mn8 P8 H28 N4 O40]'
_cell_volume [890.3627]
_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 0.1180 0.2463 0.5011 1
Mn Mn1 4 0.1383 0.4278 0.0436 1
P P2 4 0.1300 0.1015 0.9273 1
P P3 4 0.1302 0.7354 0.1588 1
H H4 4 0.0262 0.6083 0.8306 1
H H5 4 0.0632 0.2201 0.1698 1
H H6 4 0.1307 0.5255 0.7447 1
H H7 4 0.1602 0.4350 0.8402 1
H H8 4 0.2018 0.1079 0.1078 1
H H9 4 0.2309 0.3833 0.3212 1
H H10 4 0.2330 0.1292 0.7971 1
N N11 4 0.1464 0.5462 0.8074 1
O O12 4 0.0495 0.5167 0.5368 1
O O13 4 0.0543 0.3017 0.3850 1
O O14 4 0.1172 0.7757 0.2514 1
O O15 4 0.1201 0.0752 0.8300 1
O O16 4 0.1284 0.2966 0.9409 1
O O17 4 0.1334 0.6463 0.9853 1
O O18 4 0.1348 0.2154 0.1166 1
O O19 4 0.1451 0.5405 0.1487 1
O O20 4 0.1851 0.9760 0.4633 1
O O21 4 0.1895 0.1793 0.6179 1
] | 0.791 | 0.054 | 0.2741 | 0.0577 |
MP | Ba3GeO5 | data_[Ba27Ge9O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0650]
_cell_length_b [8.0650]
_cell_length_c [28.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3GeO5]
_chemical_formula_sum '[Ba27 Ge9 O45]'
_cell_volume [1621.9720]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.0024 0.5012 0.9981 1
Ba Ba1 9 0.0204 0.5102 0.2206 1
Ba Ba2 9 0.1768 0.3536 0.1090 1
Ge Ge3 3 0.0000 0.0000 0.2159 1
Ge Ge4 3 0.0000 0.0000 0.7748 1
Ge Ge5 3 0.0000 0.0000 0.9962 1
O O6 9 0.0916 0.5458 0.6839 1
O O7 9 0.0926 0.5463 0.9039 1
O O8 9 0.2121 0.4243 0.4615 1
O O9 3 0.0000 0.0000 0.1535 1
O O10 3 0.0000 0.0000 0.3828 1
O O11 3 0.0000 0.0000 0.4976 1
O O12 3 0.0000 0.0000 0.6096 1
O O13 3 0.0000 0.0000 0.7129 1
O O14 3 0.0000 0.0000 0.9337 1
] | 2.69 | 0.025 | 0.5226 | 0.0315 |
MP | Li5Cr3NiO8 | data_[Li20Cr12Ni4O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.9559]
_cell_length_b [10.4020]
_cell_length_c [9.8193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li5Cr3NiO8]
_chemical_formula_sum '[Li20 Cr12 Ni4 O32]'
_cell_volume [608.3426]
_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 0.2124 0.1002 0.0599 1
Li Li1 4 0.0000 0.1716 0.2837 1
Li Li2 4 0.0000 0.2988 0.0563 1
Li Li3 4 0.0000 0.4947 0.9856 1
Cr Cr4 8 0.2478 0.0801 0.7859 1
Cr Cr5 4 0.0000 0.3275 0.7857 1
Ni Ni6 4 0.0000 0.1650 0.5298 1
O O7 8 0.2380 0.2418 0.6681 1
O O8 8 0.2427 0.4150 0.9024 1
O O9 4 0.0000 0.0054 0.6671 1
O O10 4 0.0000 0.1632 0.9008 1
O O11 4 0.0000 0.3431 0.4048 1
O O12 4 0.0000 0.4951 0.6758 1
] | 2.978 | 0.059 | 0.5465 | 0.0618 |
MP | Rb3Cu2Cl7 | data_[Rb12Cu8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [7.3258]
_cell_length_b [25.0835]
_cell_length_c [7.3237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Rb3Cu2Cl7]
_chemical_formula_sum '[Rb12 Cu8 Cl28]'
_cell_volume [1345.7795]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.1791 0.5000 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Cu Cu2 8 0.0000 0.0951 0.0000 1
Cl Cl3 16 0.2156 0.0920 0.2156 1
Cl Cl4 8 0.0000 0.1896 0.0000 1
Cl Cl5 4 0.0000 0.0000 0.0000 1
] | 0.165 | 0.001 | 0.0939 | 0.0024 |
MP | Nb3TeCl7 | data_[Nb6Te2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.9857]
_cell_length_b [6.9857]
_cell_length_c [13.7921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nb3TeCl7]
_chemical_formula_sum '[Nb6 Te2 Cl14]'
_cell_volume [582.8822]
_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
[
Nb Nb0 6 0.0538 0.5269 0.2414 1
Te Te1 2 0.3333 0.6667 0.3966 1
Cl Cl2 6 0.1675 0.3351 0.6654 1
Cl Cl3 6 0.1693 0.3387 0.1263 1
Cl Cl4 2 0.3333 0.6667 0.8582 1
] | 0.703 | 0.0 | 0.255 | 0.0 |
MP | Na3Co(NO2)6 | data_[Na9Co3N18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.9408]
_cell_length_b [7.9408]
_cell_length_c [15.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3Co(NO2)6]
_chemical_formula_sum '[Na9 Co3 N18 O36]'
_cell_volume [822.8929]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.2636 1
Na Na1 3 -0.0000 0.0000 0.5000 1
Co Co2 3 0.0000 0.0000 0.0000 1
N N3 18 0.0900 0.5348 0.7388 1
O O4 18 0.0708 0.5335 0.2998 1
O O5 18 0.0904 0.2411 0.1538 1
] | 2.522 | 0.106 | 0.5076 | 0.0971 |
MP | BaWO4 | data_[Ba4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.7434]
_cell_length_b [5.7434]
_cell_length_c [12.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [BaWO4]
_chemical_formula_sum '[Ba4 W4 O16]'
_cell_volume [424.7306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
W W1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1260 0.7317 0.3287 1
] | 4.882 | 0.0 | 0.6672 | 0.0 |
MP | ThTaN3 | data_[Th4Ta4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7136]
_cell_length_b [8.0215]
_cell_length_c [5.7766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ThTaN3]
_chemical_formula_sum '[Th4 Ta4 N12]'
_cell_volume [264.7486]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.2500 0.0149 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
N N2 8 0.2500 0.0591 0.2500 1
N N3 4 0.0000 0.2500 0.6049 1
] | 0.401 | 0.023 | 0.1769 | 0.0295 |
MP | K6InAs3 | data_[K24In4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1543]
_cell_length_b [9.2555]
_cell_length_c [19.9601]
_cell_angle_alpha [94.0211]
_cell_angle_beta [95.0255]
_cell_angle_gamma [119.4627]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K6InAs3]
_chemical_formula_sum '[K24 In4 As12]'
_cell_volume [1454.2567]
_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 0.0320 0.8466 0.0687 1
K K1 2 0.0446 0.2443 0.3041 1
K K2 2 0.1155 0.5973 0.1959 1
K K3 2 0.1642 0.9867 0.4308 1
K K4 2 0.2058 0.4197 0.6970 1
K K5 2 0.2305 0.7314 0.5548 1
K K6 2 0.2528 0.3811 0.5023 1
K K7 2 0.2846 0.1465 0.8015 1
K K8 2 0.3029 0.5175 0.0558 1
K K9 2 0.3698 0.2655 0.1935 1
K K10 2 0.3785 0.1286 0.9948 1
K K11 2 0.4549 0.9928 0.3055 1
In In12 2 0.2825 0.7755 0.8751 1
In In13 2 0.4558 0.6391 0.3746 1
As As14 2 0.0126 0.8085 0.8804 1
As As15 2 0.1629 0.6302 0.3798 1
As As16 2 0.2408 0.0895 0.6185 1
As As17 2 0.2923 0.4935 0.8818 1
As As18 2 0.4254 0.9404 0.1312 1
As As19 2 0.4447 0.3421 0.3696 1
] | 0.498 | 0.0 | 0.2045 | 0.0 |
MP | KClO3 | data_[K3Cl3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8240]
_cell_length_b [5.8240]
_cell_length_c [9.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KClO3]
_chemical_formula_sum '[K3 Cl3 O9]'
_cell_volume [267.4496]
_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
[
K K0 3 0.0000 0.0000 0.9815 1
Cl Cl1 3 0.0000 0.0000 0.4891 1
O O2 9 0.1946 0.8054 0.2181 1
] | 5.073 | 0.062 | 0.6768 | 0.0643 |
MP | CaBiClO2 | data_[Ca2Bi2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5134]
_cell_length_b [4.1715]
_cell_length_c [7.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaBiClO2]
_chemical_formula_sum '[Ca2 Bi2 Cl2 O4]'
_cell_volume [205.5821]
_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 0.3293 0.7500 0.0788 1
Bi Bi1 2 0.3243 0.7500 0.5929 1
Cl Cl2 2 0.0556 0.2500 0.8150 1
O O3 2 0.4709 0.2500 0.5981 1
O O4 2 0.4886 0.2500 0.1428 1
] | 3.624 | 0.0 | 0.5936 | 0.0 |
MP | Li3Co3OF7 | data_[Li12Co12O4F28]
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 [Cc]
_cell_length_a [10.5086]
_cell_length_b [6.0781]
_cell_length_c [10.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3Co3OF7]
_chemical_formula_sum '[Li12 Co12 O4 F28]'
_cell_volume [631.9610]
_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 0.0603 0.0052 0.6884 1
Li Li1 4 0.2480 0.2424 0.0006 1
Li Li2 4 0.3768 0.2360 0.3717 1
Co Co3 4 0.0548 0.2525 0.4317 1
Co Co4 4 0.0549 0.4950 0.1936 1
Co Co5 4 0.3177 0.2429 0.6944 1
O O6 4 0.4423 0.0256 0.8092 1
F F7 4 0.1772 0.2390 0.3072 1
F F8 4 0.1790 0.9751 0.0622 1
F F9 4 0.1817 0.2516 0.8024 1
F F10 4 0.1841 0.4867 0.5742 1
F F11 4 0.4410 0.2612 0.5710 1
F F12 4 0.4414 0.4986 0.8058 1
F F13 4 0.4468 0.2479 0.0668 1
] | 2.805 | 0.042 | 0.5324 | 0.0474 |
MP | K2MnSnSe4 | data_[K8Mn4Sn4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [10.7434]
_cell_length_b [10.7434]
_cell_length_c [8.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [K2MnSnSe4]
_chemical_formula_sum '[K8 Mn4 Sn4 Se16]'
_cell_volume [971.8486]
_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 0.2472 0.2528 0.2500 1
K K1 2 0.0000 0.0000 0.0000 1
K K2 2 0.0000 0.5000 0.2500 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
Mn Mn4 2 0.0000 0.5000 0.7500 1
Sn Sn5 4 0.2216 0.2784 0.7500 1
Se Se6 8 0.0286 0.3048 0.9293 1
Se Se7 8 0.0654 0.7882 0.3931 1
] | 0.283 | 0.0 | 0.1389 | 0.0 |
MP | YB3(H5N)6 | data_[Y4B12H120N24]
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 [P2_13]
_cell_length_a [11.8402]
_cell_length_b [11.8402]
_cell_length_c [11.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [YB3(H5N)6]
_chemical_formula_sum '[Y4 B12 H120 N24]'
_cell_volume [1659.8648]
_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 0.0003 0.4997 0.5003 1
B B1 4 0.0007 0.5007 0.9993 1
B B2 4 0.2355 0.2645 0.7355 1
B B3 4 0.2405 0.2405 0.2405 1
H H4 12 0.0079 0.5369 0.7596 1
H H5 12 0.0212 0.5895 0.0503 1
H H6 12 0.0259 0.9571 0.2544 1
H H7 12 0.0285 0.2069 0.1328 1
H H8 12 0.0322 0.2859 0.6175 1
H H9 12 0.1058 0.8006 0.8874 1
H H10 12 0.1097 0.6904 0.3714 1
H H11 12 0.1716 0.7404 0.6886 1
H H12 12 0.1751 0.7513 0.1852 1
H H13 4 0.0597 0.9403 0.4403 1
H H14 4 0.1755 0.3245 0.6755 1
H H15 4 0.1804 0.1804 0.1804 1
N N16 12 0.0333 0.8071 0.9359 1
N N17 12 0.0375 0.6864 0.4206 1
] | 4.279 | 0.039 | 0.6344 | 0.0447 |
MP | K2AlH2OF5 | data_[K8Al4H8O4F20]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.4244]
_cell_length_b [8.1060]
_cell_length_c [7.6090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2AlH2OF5]
_chemical_formula_sum '[K8 Al4 H8 O4 F20]'
_cell_volume [581.2904]
_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 0.2105 0.2867 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
H H2 8 0.0000 0.3920 0.6481 1
O O3 4 0.0000 0.4671 0.7500 1
F F4 8 0.0000 0.2241 0.5023 1
F F5 8 0.1910 0.0000 0.0000 1
F F6 4 0.0000 0.0056 0.2500 1
] | 5.992 | 0.004 | 0.7187 | 0.0073 |
MP | NaSb5O8 | data_[Na2Sb10O16]
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 [P-1]
_cell_length_a [7.3757]
_cell_length_b [7.5365]
_cell_length_c [9.8389]
_cell_angle_alpha [74.6438]
_cell_angle_beta [73.9319]
_cell_angle_gamma [86.3608]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSb5O8]
_chemical_formula_sum '[Na2 Sb10 O16]'
_cell_volume [506.7608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2559 0.5610 0.0327 1
Sb Sb1 2 0.0218 0.3113 0.6613 1
Sb Sb2 2 0.1020 0.7619 0.6710 1
Sb Sb3 2 0.2570 0.0549 0.0302 1
Sb Sb4 2 0.4626 0.5988 0.3343 1
Sb Sb5 2 0.4634 0.1789 0.2775 1
O O6 2 0.0609 0.4901 0.7695 1
O O7 2 0.1459 0.1891 0.1957 1
O O8 2 0.1777 0.5425 0.4260 1
O O9 2 0.1908 0.8031 0.1611 1
O O10 2 0.2472 0.8158 0.7981 1
O O11 2 0.4514 0.6420 0.5582 1
O O12 2 0.4600 0.4455 0.1821 1
O O13 2 0.4939 0.1023 0.0839 1
] | 2.677 | 0.0 | 0.5214 | 0.0 |
MP | Li3FeBO5 | data_[Li12Fe4B4O20]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.7890]
_cell_length_b [16.3351]
_cell_length_c [4.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3FeBO5]
_chemical_formula_sum '[Li12 Fe4 B4 O20]'
_cell_volume [376.3767]
_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 0.1699 0.2931 0.5048 1
Li Li1 4 0.1837 0.5079 0.4966 1
Li Li2 4 0.1862 0.8884 0.4919 1
Fe Fe3 4 0.1814 0.1046 0.4898 1
B B4 4 0.1804 0.7074 0.5040 1
O O5 4 0.1200 0.2746 0.9109 1
O O6 4 0.1752 0.8977 0.9056 1
O O7 4 0.1826 0.6995 0.8112 1
O O8 4 0.2168 0.5034 0.9118 1
O O9 4 0.2376 0.1275 0.8785 1
] | 0.498 | 0.103 | 0.2045 | 0.095 |
MP | Li2Si12(NiO6)5 | data_[Li4Si24Ni10O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.1504]
_cell_length_b [10.1504]
_cell_length_c [14.3880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Li2Si12(NiO6)5]
_chemical_formula_sum '[Li4 Si24 Ni10 O60]'
_cell_volume [1283.8122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.3333 0.6667 0.7500 1
Si Si2 12 0.1147 0.7596 0.1392 1
Si Si3 12 0.1170 0.3545 0.6394 1
Ni Ni4 6 0.0000 0.4882 0.0000 1
Ni Ni5 4 0.3333 0.6667 0.0013 1
O O6 12 0.0568 0.7858 0.6127 1
O O7 12 0.0587 0.2839 0.1149 1
O O8 12 0.1532 0.6528 0.0767 1
O O9 12 0.1622 0.5087 0.5842 1
O O10 6 0.1250 0.7340 0.2500 1
O O11 6 0.1440 0.4034 0.7500 1
] | 3.954 | 0.091 | 0.6149 | 0.0864 |
MP | LiMnPH2O5 | data_[Li8Mn8P8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2425]
_cell_length_b [10.5185]
_cell_length_c [10.7006]
_cell_angle_alpha [95.6499]
_cell_angle_beta [107.8953]
_cell_angle_gamma [108.3216]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnPH2O5]
_chemical_formula_sum '[Li8 Mn8 P8 H16 O40]'
_cell_volume [818.3317]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1504 0.2361 0.5332 1
Li Li1 1 0.2610 0.6602 0.8324 1
Li Li2 1 0.2650 0.6626 0.3264 1
Li Li3 1 0.3512 0.2428 0.2137 1
Li Li4 1 0.7433 0.1624 0.0668 1
Li Li5 1 0.7494 0.3359 0.6808 1
Li Li6 1 0.8462 0.7692 0.4673 1
Li Li7 1 0.8531 0.7570 0.9666 1
Mn Mn8 1 0.0026 0.0018 0.7508 1
Mn Mn9 1 0.4981 0.9924 0.2528 1
Mn Mn10 1 0.4989 0.4950 0.0043 1
Mn Mn11 1 0.5003 0.0005 0.7482 1
Mn Mn12 1 0.5023 0.5009 0.5009 1
Mn Mn13 1 0.9967 0.4920 0.0033 1
Mn Mn14 1 0.9974 0.9953 0.2535 1
Mn Mn15 1 0.9998 0.5019 0.4966 1
P P16 1 0.0844 0.3329 0.2572 1
P P17 1 0.0852 0.3404 0.7529 1
P P18 1 0.4122 0.1607 0.9978 1
P P19 1 0.4127 0.1674 0.4954 1
P P20 1 0.5808 0.8353 0.0042 1
P P21 1 0.5837 0.8349 0.5054 1
P P22 1 0.9080 0.6621 0.2445 1
P P23 1 0.9100 0.6609 0.7453 1
H H24 1 0.1299 0.8283 0.1252 1
H H25 1 0.1333 0.8309 0.6306 1
H H26 1 0.1795 0.9605 0.0504 1
H H27 1 0.1820 0.9655 0.5572 1
H H28 1 0.3380 0.5361 0.1889 1
H H29 1 0.3408 0.5405 0.6926 1
H H30 1 0.3953 0.6784 0.1253 1
H H31 1 0.4016 0.6811 0.6316 1
H H32 1 0.6054 0.3227 0.8773 1
H H33 1 0.6292 0.3262 0.3747 1
H H34 1 0.6582 0.4599 0.8084 1
H H35 1 0.6806 0.4604 0.3015 1
H H36 1 0.8177 0.0353 0.4451 1
H H37 1 0.8385 0.0349 0.9383 1
H H38 1 0.8692 0.1721 0.3759 1
H H39 1 0.8931 0.1745 0.8735 1
O O40 1 0.0179 0.3260 0.3793 1
O O41 1 0.0402 0.6302 0.8685 1
O O42 1 0.0434 0.6288 0.3625 1
O O43 1 0.1087 0.1956 0.2184 1
O O44 1 0.1129 0.2068 0.7099 1
O O45 1 0.1724 0.9303 0.1373 1
O O46 1 0.1853 0.9334 0.6446 1
O O47 1 0.2129 0.0620 0.4550 1
O O48 1 0.2205 0.0458 0.9392 1
O O49 1 0.2718 0.4651 0.8139 1
O O50 1 0.2737 0.4545 0.3017 1
O O51 1 0.3182 0.5750 0.1061 1
O O52 1 0.3276 0.5779 0.6092 1
O O53 1 0.3945 0.2985 0.0445 1
O O54 1 0.4017 0.3095 0.5388 1
O O55 1 0.4497 0.8522 0.8737 1
O O56 1 0.4500 0.8568 0.3788 1
O O57 1 0.4757 0.1688 0.3717 1
O O58 1 0.4951 0.8269 0.1149 1
O O59 1 0.5072 0.8341 0.6198 1
O O60 1 0.5196 0.1706 0.8988 1
O O61 1 0.5337 0.1301 0.1260 1
O O62 1 0.5507 0.1435 0.6166 1
O O63 1 0.5939 0.6922 0.4617 1
O O64 1 0.6105 0.6985 0.9709 1
O O65 1 0.6717 0.4264 0.8943 1
O O66 1 0.6820 0.4285 0.3896 1
O O67 1 0.7164 0.5482 0.1967 1
O O68 1 0.7252 0.5342 0.6905 1
O O69 1 0.7723 0.9571 0.0557 1
O O70 1 0.7853 0.9387 0.5484 1
O O71 1 0.8147 0.0694 0.3586 1
O O72 1 0.8259 0.0711 0.8540 1
O O73 1 0.8852 0.7944 0.7931 1
O O74 1 0.9002 0.8014 0.2991 1
O O75 1 0.9438 0.3508 0.1324 1
O O76 1 0.9609 0.3694 0.6251 1
O O77 1 0.9787 0.3271 0.8525 1
O O78 1 0.9859 0.6717 0.1272 1
O O79 1 0.9931 0.6763 0.6309 1
] | 3.508 | 0.044 | 0.5857 | 0.0492 |
MP | ZnP2H15C5NO9 | data_[Zn4P8H60C20N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.4619]
_cell_length_b [10.6591]
_cell_length_c [11.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnP2H15C5NO9]
_chemical_formula_sum '[Zn4 P8 H60 C20 N4 O36]'
_cell_volume [1328.1304]
_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 0.0528 0.2944 0.8777 1
P P1 4 0.0134 0.0664 0.7016 1
P P2 4 0.1901 0.8442 0.4574 1
H H3 4 0.0303 0.9562 0.9857 1
H H4 4 0.0308 0.6196 0.3730 1
H H5 4 0.0353 0.1861 0.5455 1
H H6 4 0.0427 0.5351 0.1274 1
H H7 4 0.0505 0.9893 0.1911 1
H H8 4 0.0746 0.3279 0.2092 1
H H9 4 0.1255 0.6675 0.1873 1
H H10 4 0.1386 0.4789 0.5068 1
H H11 4 0.1813 0.1888 0.3530 1
H H12 4 0.2134 0.5476 0.1161 1
H H13 4 0.2175 0.9522 0.6173 1
H H14 4 0.2317 0.5286 0.3110 1
H H15 4 0.2358 0.6789 0.9086 1
H H16 4 0.2459 0.3431 0.2032 1
H H17 4 0.2468 0.0457 0.8065 1
C C18 4 0.0358 0.5190 0.3540 1
C C19 4 0.0539 0.4439 0.4611 1
C C20 4 0.1303 0.5672 0.1686 1
C C21 4 0.1605 0.3576 0.2551 1
C C22 4 0.1754 0.2903 0.3667 1
N N23 4 0.1464 0.4966 0.2757 1
O O24 4 0.0215 0.6231 0.9201 1
O O25 4 0.0255 0.6584 0.7060 1
O O26 4 0.0508 0.8138 0.4856 1
O O27 4 0.0670 0.3118 0.4390 1
O O28 4 0.0750 0.4509 0.7915 1
O O29 4 0.1575 0.0364 0.7032 1
O O30 4 0.1850 0.9559 0.3690 1
O O31 4 0.2343 0.1089 0.0644 1
O O32 4 0.2366 0.2663 0.9079 1
] | 4.907 | 0.097 | 0.6684 | 0.0907 |
MP | Na3MnO3 | data_[Na6Mn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7933]
_cell_length_b [5.9103]
_cell_length_c [6.5787]
_cell_angle_alpha [114.1879]
_cell_angle_beta [90.5481]
_cell_angle_gamma [90.6179]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3MnO3]
_chemical_formula_sum '[Na6 Mn2 O6]'
_cell_volume [205.4436]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0654 0.2351 0.4488 1
Na Na1 2 0.1225 0.2299 0.9802 1
Na Na2 2 0.4458 0.7597 0.7743 1
Mn Mn3 2 0.3846 0.8017 0.3177 1
O O4 2 0.2355 0.5243 0.3267 1
O O5 2 0.2516 0.8998 0.1072 1
O O6 2 0.3093 0.0557 0.6429 1
] | 0.677 | 0.058 | 0.249 | 0.061 |
MP | LaScO3 | data_[La1Sc1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0789]
_cell_length_b [4.0789]
_cell_length_c [4.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaScO3]
_chemical_formula_sum '[La1 Sc1 O3]'
_cell_volume [67.8628]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1
Sc Sc1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.818 | 0.204 | 0.5334 | 0.1583 |
MP | LiAgAu2 | data_[Li2Ag2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2114]
_cell_length_b [11.2794]
_cell_length_c [15.9502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAgAu2]
_chemical_formula_sum '[Li2 Ag2 Au4]'
_cell_volume [1837.1063]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2422 0.0000 0.0000 1
] | 1.712 | 1.147 | 0.4214 | 0.491 |
MP | K2InAuF6 | data_[K8In4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1087]
_cell_length_b [9.1087]
_cell_length_c [9.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InAuF6]
_chemical_formula_sum '[K8 In4 Au4 F24]'
_cell_volume [755.7254]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2308 1
] | 0.361 | 0.193 | 0.1647 | 0.152 |
MP | TiCr2Re | data_[Ti2Cr4Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0335]
_cell_length_b [10.4053]
_cell_length_c [13.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiCr2Re]
_chemical_formula_sum '[Ti2 Cr4 Re2]'
_cell_volume [1456.2204]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.2277 0.5000 0.5000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.084 | 4.162 | 0.0563 | 0.9051 |
MP | KSnSO4F | data_[K2Sn2S2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 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 [P-1]
_cell_length_a [6.2468]
_cell_length_b [7.2100]
_cell_length_c [7.3719]
_cell_angle_alpha [106.9295]
_cell_angle_beta [102.5780]
_cell_angle_gamma [109.8722]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSnSO4F]
_chemical_formula_sum '[K2 Sn2 S2 O8 F2]'
_cell_volume [279.5981]
_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 0.3089 0.6611 0.8700 1
Sn Sn1 2 0.1366 0.0578 0.2921 1
S S2 2 0.3299 0.6381 0.3399 1
O O3 2 0.1581 0.7107 0.2384 1
O O4 2 0.1811 0.4192 0.3264 1
O O5 2 0.4517 0.7888 0.5627 1
O O6 2 0.4834 0.3594 0.7529 1
F F7 2 0.2362 0.0242 0.0332 1
] | 3.89 | 0.007 | 0.6109 | 0.0115 |
MP | Na(SeO3)4 | data_[Na2Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.3113]
_cell_length_b [5.4114]
_cell_length_c [20.1656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na(SeO3)4]
_chemical_formula_sum '[Na2 Se8 O24]'
_cell_volume [678.9176]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.9544 0.2195 0.3508 1
Se Se1 2 0.0664 0.0706 0.0197 1
Se Se2 2 0.4008 0.0965 0.7955 1
Se Se3 2 0.5024 0.3568 0.4103 1
Se Se4 2 0.7884 0.4778 0.6781 1
O O5 2 0.0971 0.0788 0.9408 1
O O6 2 0.1472 0.0050 0.7827 1
O O7 2 0.2705 0.1023 0.0798 1
O O8 2 0.3084 0.4889 0.3541 1
O O9 2 0.4253 0.3137 0.4826 1
O O10 2 0.5400 0.0037 0.2375 1
O O11 2 0.5401 0.0452 0.3747 1
O O12 2 0.5473 0.4455 0.6362 1
O O13 2 0.7462 0.4676 0.4114 1
O O14 2 0.8217 0.4915 0.2599 1
O O15 2 0.8250 0.0314 0.0367 1
O O16 2 0.9995 0.4808 0.6416 1
] | 0.43 | 0.152 | 0.1855 | 0.1274 |
MP | Cl2O | data_[Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.9310]
_cell_length_b [7.9310]
_cell_length_c [9.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cl2O]
_chemical_formula_sum '[Cl16 O8]'
_cell_volume [615.0630]
_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
[
Cl Cl0 16 0.0000 0.1813 0.3171 1
O O1 8 0.0000 0.0000 0.2195 1
] | 1.053 | 0.18 | 0.3243 | 0.1444 |
MP | LiNi6O6F | data_[Li2Ni12O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.9736]
_cell_length_b [2.9736]
_cell_length_c [29.7066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiNi6O6F]
_chemical_formula_sum '[Li2 Ni12 O12 F2]'
_cell_volume [262.6716]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.0000 0.0000 0.1430 1
Ni Ni2 4 0.0000 0.0000 0.2855 1
Ni Ni3 4 0.0000 0.0000 0.4271 1
O O4 4 0.0000 0.0000 0.0716 1
O O5 4 0.0000 0.0000 0.2144 1
O O6 4 0.0000 0.0000 0.3567 1
F F7 2 0.0000 0.0000 0.5000 1
] | 2.261 | 0.057 | 0.4826 | 0.0602 |
MP | Hf2NbIr | data_[Hf4Nb2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Nb 1.6000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5656]
_cell_length_b [11.5348]
_cell_length_c [16.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2NbIr]
_chemical_formula_sum '[Hf4 Nb2 Ir2]'
_cell_volume [1796.9429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2491 0.5000 0.5000 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.092 | 4.109 | 0.0604 | 0.9006 |
MP | K3TlF6 | data_[K96Tl32F192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [18.4825]
_cell_length_b [18.4825]
_cell_length_c [18.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [K3TlF6]
_chemical_formula_sum '[K96 Tl32 F192]'
_cell_volume [6313.7251]
_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
[
K K0 48 0.0000 0.0000 0.2382 1
K K1 32 0.1191 0.1191 0.3809 1
K K2 8 0.0000 0.0000 0.0000 1
K K3 8 0.0000 0.0000 0.5000 1
Tl Tl4 16 0.1250 0.1250 0.1250 1
Tl Tl5 16 0.1250 0.1250 0.6250 1
F F6 96 0.0079 0.1366 0.1100 1
F F7 96 0.0138 0.1508 0.5902 1
] | 3.651 | 0.004 | 0.5954 | 0.0073 |
MP | B2PdO4 | data_[B24Pd12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [11.7972]
_cell_length_b [11.7972]
_cell_length_c [5.7684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [B2PdO4]
_chemical_formula_sum '[B24 Pd12 O48]'
_cell_volume [802.8158]
_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
[
B B0 16 0.1484 0.1847 0.3034 1
B B1 8 0.0008 0.2500 0.6250 1
Pd Pd2 8 0.0802 0.7500 0.1250 1
Pd Pd3 4 0.0000 0.0000 0.5000 1
O O4 16 0.0699 0.1630 0.5018 1
O O5 16 0.0735 0.6868 0.4596 1
O O6 8 0.0899 0.2500 0.1250 1
O O7 8 0.2484 0.7500 0.6250 1
] | 0.779 | 0.012 | 0.2715 | 0.0176 |
MP | Ho2FeSbO7 | data_[Ho8Fe4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2364]
_cell_length_b [7.3463]
_cell_length_c [10.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ho2FeSbO7]
_chemical_formula_sum '[Ho8 Fe4 Sb4 O28]'
_cell_volume [547.0645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
Ho Ho1 4 0.2500 0.2500 0.2500 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2068 0.0350 0.6253 1
O O5 4 0.0000 0.2500 0.1270 1
O O6 4 0.0000 0.2500 0.4167 1
O O7 4 0.0000 0.2500 0.8395 1
] | 1.393 | 0.14 | 0.3785 | 0.1198 |
MP | LiMn2F7 | data_[Li8Mn16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2296]
_cell_length_b [9.7164]
_cell_length_c [13.0014]
_cell_angle_alpha [93.1374]
_cell_angle_beta [103.0013]
_cell_angle_gamma [91.0383]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2F7]
_chemical_formula_sum '[Li8 Mn16 F56]'
_cell_volume [1010.9583]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0175 0.3586 0.8950 1
Li Li1 1 0.0444 0.6361 0.7266 1
Li Li2 1 0.0602 0.1227 0.7213 1
Li Li3 1 0.3824 0.8403 0.8073 1
Li Li4 1 0.6002 0.0924 0.1762 1
Li Li5 1 0.6043 0.5974 0.1854 1
Li Li6 1 0.9716 0.3693 0.2933 1
Li Li7 1 0.9732 0.8667 0.2962 1
Mn Mn8 1 0.1752 0.8564 0.5408 1
Mn Mn9 1 0.1753 0.3558 0.5380 1
Mn Mn10 1 0.2153 0.3740 0.1674 1
Mn Mn11 1 0.2183 0.8735 0.1708 1
Mn Mn12 1 0.3153 0.6280 0.9547 1
Mn Mn13 1 0.3208 0.1293 0.9508 1
Mn Mn14 1 0.3726 0.0966 0.3708 1
Mn Mn15 1 0.3814 0.5944 0.3755 1
Mn Mn16 1 0.5793 0.3517 0.6145 1
Mn Mn17 1 0.5839 0.8506 0.6157 1
Mn Mn18 1 0.6810 0.3754 0.0393 1
Mn Mn19 1 0.6950 0.8722 0.0349 1
Mn Mn20 1 0.7865 0.6196 0.8415 1
Mn Mn21 1 0.8034 0.1105 0.8388 1
Mn Mn22 1 0.8064 0.0960 0.4664 1
Mn Mn23 1 0.8074 0.5943 0.4655 1
F F24 1 0.0118 0.2493 0.4329 1
F F25 1 0.0146 0.5317 0.8452 1
F F26 1 0.0149 0.2855 0.1542 1
F F27 1 0.0151 0.7487 0.4359 1
F F28 1 0.0185 0.7851 0.1602 1
F F29 1 0.0269 0.0322 0.8449 1
F F30 1 0.1297 0.5068 0.2438 1
F F31 1 0.1367 0.0063 0.2514 1
F F32 1 0.1465 0.4638 0.0452 1
F F33 1 0.1480 0.2468 0.6420 1
F F34 1 0.1502 0.9679 0.0553 1
F F35 1 0.1558 0.7490 0.6493 1
F F36 1 0.2077 0.2652 0.8755 1
F F37 1 0.2086 0.7631 0.8721 1
F F38 1 0.2130 0.4718 0.4334 1
F F39 1 0.2170 0.9709 0.4382 1
F F40 1 0.2868 0.2695 0.2867 1
F F41 1 0.2942 0.7688 0.2915 1
F F42 1 0.3014 0.2345 0.0863 1
F F43 1 0.3030 0.7343 0.0902 1
F F44 1 0.3467 0.5360 0.8373 1
F F45 1 0.3475 0.0325 0.8298 1
F F46 1 0.3575 0.9493 0.6328 1
F F47 1 0.3601 0.4484 0.6278 1
F F48 1 0.3999 0.2312 0.5063 1
F F49 1 0.4090 0.7318 0.5135 1
F F50 1 0.4170 0.4808 0.2277 1
F F51 1 0.4203 0.9811 0.2260 1
F F52 1 0.4672 0.0097 0.0341 1
F F53 1 0.4709 0.5134 0.0405 1
F F54 1 0.5307 0.7573 0.9410 1
F F55 1 0.5422 0.2452 0.9496 1
F F56 1 0.5439 0.7569 0.7287 1
F F57 1 0.5597 0.2451 0.7202 1
F F58 1 0.5944 0.4655 0.4994 1
F F59 1 0.6033 0.9593 0.5015 1
F F60 1 0.6202 0.1609 0.3664 1
F F61 1 0.6252 0.6644 0.3642 1
F F62 1 0.6588 0.2775 0.1552 1
F F63 1 0.6639 0.7777 0.1498 1
F F64 1 0.7046 0.5018 0.7129 1
F F65 1 0.7088 0.9800 0.9142 1
F F66 1 0.7134 0.9961 0.7089 1
F F67 1 0.7209 0.4746 0.9202 1
F F68 1 0.7601 0.2285 0.5658 1
F F69 1 0.7657 0.7242 0.5670 1
F F70 1 0.7905 0.5108 0.1351 1
F F71 1 0.7947 0.0119 0.1301 1
F F72 1 0.8351 0.4778 0.3554 1
F F73 1 0.8380 0.9791 0.3572 1
F F74 1 0.8481 0.7343 0.9651 1
F F75 1 0.8676 0.7473 0.7667 1
F F76 1 0.8692 0.2343 0.9580 1
F F77 1 0.8856 0.2456 0.7669 1
F F78 1 0.9751 0.5076 0.5648 1
F F79 1 0.9752 0.0075 0.5665 1
] | 0.819 | 0.1 | 0.2799 | 0.0929 |
MP | BeSiP2 | data_[Be4Si4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.1391]
_cell_length_b [5.1391]
_cell_length_c [10.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BeSiP2]
_chemical_formula_sum '[Be4 Si4 P8]'
_cell_volume [269.2193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.0000 0.5000 1
P P2 8 0.2350 0.2500 0.1250 1
] | 1.15 | 0.0 | 0.3409 | 0.0 |
MP | SmAsO4 | data_[Sm4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7167]
_cell_length_b [7.1176]
_cell_length_c [8.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmAsO4]
_chemical_formula_sum '[Sm4 As4 O16]'
_cell_volume [320.1012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1890 0.6498 0.2829 1
As As1 4 0.3102 0.1622 0.1977 1
O O2 4 0.1040 0.1544 0.6054 1
O O3 4 0.1690 0.5053 0.7476 1
O O4 4 0.3519 0.1063 0.0173 1
O O5 4 0.3880 0.7141 0.1154 1
] | 4.133 | 0.037 | 0.6258 | 0.0429 |
MP | Li2TiV3O8 | data_[Li8Ti4V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.4549]
_cell_length_b [8.4549]
_cell_length_c [8.4819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li2TiV3O8]
_chemical_formula_sum '[Li8 Ti4 V12 O32]'
_cell_volume [606.3278]
_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 0.0001 0.7553 0.3756 1
Ti Ti1 4 0.1264 0.1264 0.5000 1
V V2 8 0.1246 0.6254 0.0002 1
V V3 4 0.1223 0.8777 0.7500 1
O O4 8 0.1080 0.1206 0.2642 1
O O5 8 0.1128 0.8677 0.9837 1
O O6 8 0.1156 0.6403 0.7567 1
O O7 8 0.1157 0.3604 0.4900 1
] | 1.093 | 0.017 | 0.3313 | 0.0232 |
MP | K4Ba(SiO3)3 | data_[K16Ba4Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [11.3035]
_cell_length_b [8.0161]
_cell_length_c [12.1363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [K4Ba(SiO3)3]
_chemical_formula_sum '[K16 Ba4 Si12 O36]'
_cell_volume [1099.6780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.4818 1
K K1 4 0.0000 0.0000 0.9772 1
K K2 4 0.2500 0.0449 0.2369 1
K K3 4 0.2500 0.2927 0.9917 1
Ba Ba4 4 0.2500 0.4967 0.2718 1
Si Si5 8 0.0221 0.2907 0.7142 1
Si Si6 4 0.2500 0.2748 0.5383 1
O O7 8 0.0736 0.2350 0.8332 1
O O8 8 0.0971 0.2956 0.1678 1
O O9 8 0.1325 0.2527 0.6232 1
O O10 4 0.0000 0.0000 0.2122 1
O O11 4 0.2500 0.1244 0.4504 1
O O12 4 0.2500 0.4626 0.4896 1
] | 4.672 | 0.016 | 0.6562 | 0.0221 |
MP | NbSn6OF15 | data_[Nb4Sn24O4F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.3725]
_cell_length_b [8.0715]
_cell_length_c [11.0669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NbSn6OF15]
_chemical_formula_sum '[Nb4 Sn24 O4 F60]'
_cell_volume [1730.4851]
_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
[
Nb Nb0 4 0.4973 0.1712 0.7641 1
Sn Sn1 4 0.0758 0.1805 0.9052 1
Sn Sn2 4 0.1494 0.3958 0.5329 1
Sn Sn3 4 0.2066 0.0773 0.1830 1
Sn Sn4 4 0.2937 0.4235 0.8175 1
Sn Sn5 4 0.3508 0.1040 0.4686 1
Sn Sn6 4 0.4246 0.3186 0.0954 1
O O7 4 0.4660 0.1739 0.9170 1
F F8 4 0.0337 0.3276 0.0808 1
F F9 4 0.0683 0.4954 0.7849 1
F F10 4 0.0698 0.1596 0.2897 1
F F11 4 0.1335 0.0169 0.0168 1
F F12 4 0.1536 0.1365 0.7564 1
F F13 4 0.1574 0.3510 0.9596 1
F F14 4 0.2186 0.4920 0.6599 1
F F15 4 0.2359 0.3743 0.4084 1
F F16 4 0.2640 0.1264 0.5918 1
F F17 4 0.2816 0.0084 0.3402 1
F F18 4 0.3417 0.1494 0.0412 1
F F19 4 0.3461 0.3635 0.2444 1
F F20 4 0.3666 0.4820 0.9825 1
F F21 4 0.4319 0.3396 0.7026 1
F F22 4 0.4332 0.0051 0.2071 1
] | 2.74 | 0.0 | 0.5269 | 0.0 |
MP | GdAsO3 | data_[Gd4As4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4423]
_cell_length_b [12.0604]
_cell_length_c [6.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdAsO3]
_chemical_formula_sum '[Gd4 As4 O12]'
_cell_volume [301.3151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.3542 0.1451 0.8493 1
As As1 4 0.2114 0.0676 0.2773 1
O O2 4 0.0474 0.6522 0.4876 1
O O3 4 0.3863 0.1765 0.4983 1
O O4 4 0.4414 0.5501 0.2902 1
] | 2.172 | 0.049 | 0.4735 | 0.0535 |
MP | Sm2MgSe4 | data_[Sm16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.4744]
_cell_length_b [8.0587]
_cell_length_c [13.5948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Sm2MgSe4]
_chemical_formula_sum '[Sm16 Mg8 Se32]'
_cell_volume [1476.2145]
_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
[
Sm Sm0 4 0.1079 0.8833 0.3147 1
Sm Sm1 4 0.1275 0.3818 0.6737 1
Sm Sm2 4 0.1335 0.6285 0.0084 1
Sm Sm3 4 0.1342 0.1288 0.0075 1
Mg Mg4 4 0.1113 0.3829 0.3080 1
Mg Mg5 4 0.1264 0.8788 0.6800 1
Se Se6 4 0.0112 0.8799 0.1209 1
Se Se7 4 0.0231 0.3714 0.1327 1
Se Se8 4 0.0316 0.3798 0.8710 1
Se Se9 4 0.0445 0.8716 0.8617 1
Se Se10 4 0.2100 0.8791 0.5009 1
Se Se11 4 0.2108 0.3800 0.4781 1
Se Se12 4 0.2303 0.6324 0.2218 1
Se Se13 4 0.2322 0.1286 0.2236 1
] | 1.075 | 0.037 | 0.3282 | 0.0429 |
MP | Hg2PO3F | data_[Hg16P8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.6165]
_cell_length_b [12.4537]
_cell_length_c [8.8521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Hg2PO3F]
_chemical_formula_sum '[Hg16 P8 O24 F8]'
_cell_volume [1060.1376]
_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
[
Hg Hg0 16 0.2040 0.1024 0.2217 1
P P1 8 0.0487 0.2584 0.5000 1
O O2 16 0.1363 0.2623 0.3544 1
O O3 8 0.0588 0.1688 0.0000 1
F F4 8 0.0333 0.3701 0.0000 1
] | 1.452 | 0.0 | 0.387 | 0.0 |
MP | Ca2CdAs2 | data_[Ca8Cd4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3462]
_cell_length_b [16.6064]
_cell_length_c [7.1860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2CdAs2]
_chemical_formula_sum '[Ca8 Cd4 As8]'
_cell_volume [518.6547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3002 0.4332 1
Ca Ca1 4 0.0000 0.4680 0.7717 1
Cd Cd2 4 0.0000 0.0993 0.6067 1
As As3 4 0.0000 0.0647 0.9855 1
As As4 4 0.0000 0.3189 0.9984 1
] | 0.853 | 0.0 | 0.2868 | 0.0 |
MP | Li2S2O7 | data_[Li8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3572]
_cell_length_b [8.3699]
_cell_length_c [4.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2S2O7]
_chemical_formula_sum '[Li8 S8 O28]'
_cell_volume [551.3443]
_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 0.1038 0.5685 0.8990 1
S S1 4 0.0040 0.2500 0.6145 1
S S2 4 0.2162 0.2500 0.7220 1
O O3 8 0.0078 0.6037 0.2258 1
O O4 8 0.2061 0.1034 0.8755 1
O O5 4 0.0542 0.7500 0.6364 1
O O6 4 0.1181 0.2500 0.5004 1
O O7 4 0.2008 0.7500 0.0297 1
] | 5.716 | 0.0 | 0.7068 | 0.0 |
MP | Be2BHO4 | data_[Be16B8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.4586]
_cell_length_b [9.8912]
_cell_length_c [12.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Be2BHO4]
_chemical_formula_sum '[Be16 B8 H8 O32]'
_cell_volume [539.4562]
_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
[
Be Be0 8 0.2240 0.7376 0.0683 1
Be Be1 8 0.2405 0.5028 0.1890 1
B B2 8 0.2278 0.6073 0.3926 1
H H3 8 0.0382 0.6832 0.7235 1
O O4 8 0.0814 0.1021 0.1038 1
O O5 8 0.1166 0.1883 0.4649 1
O O6 8 0.1175 0.0377 0.3126 1
O O7 8 0.2065 0.6598 0.6746 1
] | 6.149 | 0.0 | 0.7253 | 0.0 |
MP | GdCl3 | data_[Gd2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.5615]
_cell_length_b [7.5615]
_cell_length_c [4.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [GdCl3]
_chemical_formula_sum '[Gd2 Cl6]'
_cell_volume [201.7329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.0913 0.3958 0.7500 1
] | 2.005 | 0.0 | 0.4557 | 0.0 |
MP | MgZnO2 | data_[Mg3Zn3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0436]
_cell_length_b [3.0436]
_cell_length_c [14.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgZnO2]
_chemical_formula_sum '[Mg3 Zn3 O6]'
_cell_volume [119.0503]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
Zn Zn1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2529 1
] | 0.0 | 0.07 | 0.0 | 0.0706 |
MP | NaFe2P2H5O11 | data_[Na4Fe8P8H20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7737]
_cell_length_b [9.7587]
_cell_length_c [12.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaFe2P2H5O11]
_chemical_formula_sum '[Na4 Fe8 P8 H20 O44]'
_cell_volume [913.0215]
_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 0.3918 0.7046 0.4818 1
Fe Fe1 4 0.0223 0.5490 0.8905 1
Fe Fe2 4 0.2879 0.2315 0.0973 1
P P3 4 0.1630 0.1793 0.2901 1
P P4 4 0.3559 0.5340 0.2098 1
H H5 4 0.0456 0.7030 0.0712 1
H H6 4 0.0720 0.0225 0.8919 1
H H7 4 0.1532 0.5258 0.5491 1
H H8 4 0.1942 0.5860 0.7316 1
H H9 4 0.3429 0.6418 0.7270 1
O O10 4 0.0023 0.2244 0.6998 1
O O11 4 0.0562 0.1429 0.4969 1
O O12 4 0.0893 0.0329 0.2806 1
O O13 4 0.1510 0.0483 0.9919 1
O O14 4 0.2152 0.6446 0.6781 1
O O15 4 0.2225 0.5144 0.2389 1
O O16 4 0.2669 0.5939 0.0615 1
O O17 4 0.2680 0.1657 0.2364 1
O O18 4 0.2934 0.2269 0.4432 1
O O19 4 0.4388 0.1075 0.7226 1
O O20 4 0.4933 0.6323 0.3252 1
] | 2.543 | 0.02 | 0.5095 | 0.0264 |
MP | K2VH4C4O9 | data_[K16V8H32C32O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [Pbca]
_cell_length_a [6.9803]
_cell_length_b [15.0653]
_cell_length_c [20.7135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2VH4C4O9]
_chemical_formula_sum '[K16 V8 H32 C32 O72]'
_cell_volume [2178.2467]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1060 0.1037 0.1934 1
K K1 8 0.2395 0.5296 0.4430 1
V V2 8 0.0588 0.6984 0.8882 1
H H3 8 0.0300 0.2246 0.8410 1
H H4 8 0.1233 0.6078 0.7585 1
H H5 8 0.1945 0.7359 0.5321 1
H H6 8 0.2161 0.5916 0.6470 1
C C7 8 0.0836 0.2065 0.3462 1
C C8 8 0.2028 0.2117 0.0177 1
C C9 8 0.2233 0.5732 0.7914 1
C C10 8 0.2490 0.0634 0.5988 1
O O11 8 0.0168 0.6417 0.1694 1
O O12 8 0.0468 0.2052 0.0498 1
O O13 8 0.0816 0.2145 0.6747 1
O O14 8 0.1032 0.0991 0.5696 1
O O15 8 0.1528 0.5019 0.5759 1
O O16 8 0.1788 0.0092 0.7717 1
O O17 8 0.2299 0.6031 0.8500 1
O O18 8 0.2443 0.6994 0.3696 1
O O19 8 0.2444 0.1629 0.9705 1
] | 2.921 | 0.135 | 0.5419 | 0.1166 |
MP | DyTlSe2 | data_[Dy3Tl3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1874]
_cell_length_b [4.1874]
_cell_length_c [23.3213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyTlSe2]
_chemical_formula_sum '[Dy3 Tl3 Se6]'
_cell_volume [354.1330]
_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
[
Dy Dy0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2652 1
] | 1.233 | 0.0 | 0.3543 | 0.0 |
MP | KNaFe(Si2O5)2 | data_[K2Na2Fe2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0570]
_cell_length_b [8.3066]
_cell_length_c [10.0690]
_cell_angle_alpha [105.2192]
_cell_angle_beta [101.1292]
_cell_angle_gamma [113.8396]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNaFe(Si2O5)2]
_chemical_formula_sum '[K2 Na2 Fe2 Si8 O20]'
_cell_volume [490.1166]
_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 0.1721 0.8135 0.0155 1
Na Na1 2 0.2482 0.2810 0.4100 1
Fe Fe2 2 0.2487 0.6991 0.5916 1
Si Si3 2 0.1053 0.3742 0.7302 1
Si Si4 2 0.2577 0.0919 0.7846 1
Si Si5 2 0.3273 0.6265 0.2700 1
Si Si6 2 0.4254 0.3047 0.1313 1
O O7 2 0.0865 0.4131 0.5815 1
O O8 2 0.0933 0.6263 0.2065 1
O O9 2 0.0950 0.1677 0.7139 1
O O10 2 0.1492 0.8658 0.7116 1
O O11 2 0.2816 0.4179 0.1600 1
O O12 2 0.2917 0.1487 0.9612 1
O O13 2 0.3320 0.5441 0.8659 1
O O14 2 0.3959 0.6492 0.4376 1
O O15 2 0.4388 0.1998 0.2422 1
O O16 2 0.4991 0.2046 0.7687 1
] | 1.15 | 0.0 | 0.3409 | 0.0 |
MP | Cs3ReO5 | data_[Cs12Re4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [9.0287]
_cell_length_b [9.5318]
_cell_length_c [9.6588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Cs3ReO5]
_chemical_formula_sum '[Cs12 Re4 O20]'
_cell_volume [831.2366]
_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 0.0459 0.2500 0.7500 1
Cs Cs1 4 0.2500 0.0000 0.0183 1
Cs Cs2 4 0.2500 0.0000 0.4777 1
Re Re3 4 0.0249 0.2500 0.2500 1
O O4 8 0.0217 0.7188 0.5650 1
O O5 8 0.0308 0.5651 0.7806 1
O O6 4 0.2238 0.2500 0.2500 1
] | 2.094 | 0.0 | 0.4653 | 0.0 |
MP | Zr2N2O | data_[Zr12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8352]
_cell_length_b [3.3191]
_cell_length_c [8.2992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr12 N12 O6]'
_cell_volume [374.7386]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0302 0.0000 0.8074 1
Zr Zr1 4 0.1291 0.5000 0.4740 1
Zr Zr2 4 0.1960 0.5000 0.1316 1
N N3 4 0.0343 0.5000 0.6566 1
N N4 4 0.1266 0.0000 0.2872 1
N N5 4 0.1721 0.0000 0.9660 1
O O6 4 0.2092 0.0000 0.6192 1
O O7 2 0.0000 0.5000 0.0000 1
] | 1.811 | 0.059 | 0.4335 | 0.0618 |
MP | K4Zr6FeBr18 | data_[K4Zr6Fe1Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6622]
_cell_length_b [10.7999]
_cell_length_c [10.9077]
_cell_angle_alpha [118.5282]
_cell_angle_beta [100.0334]
_cell_angle_gamma [103.7520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Zr6FeBr18]
_chemical_formula_sum '[K4 Zr6 Fe1 Br18]'
_cell_volume [1009.1102]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3131 0.7761 0.4367 1
K K1 2 0.3464 0.4614 0.7721 1
Zr Zr2 2 0.1415 0.8716 0.8650 1
Zr Zr3 2 0.1476 0.2430 0.0460 1
Zr Zr4 2 0.1524 0.0573 0.2344 1
Fe Fe5 1 0.0000 0.0000 0.0000 1
Br Br6 2 0.0039 0.7963 0.2087 1
Br Br7 2 0.0071 0.4085 0.1967 1
Br Br8 2 0.0136 0.2043 0.4074 1
Br Br9 2 0.2991 0.7237 0.7111 1
Br Br10 2 0.3164 0.1273 0.9034 1
Br Br11 2 0.3201 0.9230 0.1098 1
Br Br12 2 0.3221 0.5242 0.1004 1
Br Br13 2 0.3276 0.3330 0.3106 1
Br Br14 2 0.3329 0.1211 0.5036 1
] | 1.384 | 0.0 | 0.3772 | 0.0 |
MP | CsVSO6 | data_[Cs8V8S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0950]
_cell_length_b [14.8228]
_cell_length_c [9.5124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsVSO6]
_chemical_formula_sum '[Cs8 V8 S8 O48]'
_cell_volume [1268.4521]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1788 0.5540 0.8672 1
Cs Cs1 4 0.2749 0.6015 0.4121 1
V V2 4 0.2283 0.1726 0.1184 1
V V3 4 0.4213 0.2210 0.4156 1
S S4 4 0.0158 0.2196 0.3537 1
S S5 4 0.3853 0.1036 0.6982 1
O O6 4 0.0386 0.6289 0.1228 1
O O7 4 0.0590 0.2238 0.2035 1
O O8 4 0.0895 0.7077 0.6362 1
O O9 4 0.1588 0.0789 0.0479 1
O O10 4 0.1591 0.2355 0.4580 1
O O11 4 0.2543 0.0470 0.6639 1
O O12 4 0.3199 0.1357 0.2864 1
O O13 4 0.3370 0.1946 0.7524 1
O O14 4 0.4060 0.1906 0.0412 1
O O15 4 0.4073 0.7226 0.1135 1
O O16 4 0.4487 0.1259 0.5609 1
O O17 4 0.4950 0.5643 0.7021 1
] | 2.433 | 0.007 | 0.4993 | 0.0115 |
MP | KYP2O7 | data_[K4Y4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7833]
_cell_length_b [9.3442]
_cell_length_c [12.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KYP2O7]
_chemical_formula_sum '[K4 Y4 P8 O28]'
_cell_volume [672.2495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3043 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
P P2 8 0.0000 0.3559 0.6296 1
O O3 16 0.2202 0.4463 0.6232 1
O O4 8 0.0000 0.2272 0.5551 1
O O5 4 0.0000 0.2821 0.7500 1
] | 5.202 | 0.01 | 0.6831 | 0.0152 |
MP | TlFeBr4 | data_[Tl4Fe4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [7.7971]
_cell_length_b [10.7381]
_cell_length_c [10.6741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TlFeBr4]
_chemical_formula_sum '[Tl4 Fe4 Br16]'
_cell_volume [893.6998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1637 0.2500 0.7500 1
Fe Fe1 4 0.2500 0.0000 0.1816 1
Br Br2 8 0.0085 0.0400 0.3100 1
Br Br3 8 0.1746 0.6739 0.4418 1
] | 0.036 | 0.0 | 0.0291 | 0.0 |
MP | NbCl3O | data_[Nb4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [11.5011]
_cell_length_b [11.5011]
_cell_length_c [4.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [NbCl3O]
_chemical_formula_sum '[Nb4 Cl12 O4]'
_cell_volume [529.2462]
_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
[
Nb Nb0 4 0.1230 0.6230 0.3044 1
Cl Cl1 8 0.1004 0.8207 0.2451 1
Cl Cl2 4 0.0984 0.4016 0.2378 1
O O3 4 0.1148 0.6148 0.7523 1
] | 2.808 | 0.0 | 0.5326 | 0.0 |
MP | Na3Li3Rh2F12 | data_[Na24Li24Rh16F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6756]
_cell_length_b [12.6756]
_cell_length_c [12.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na3Li3Rh2F12]
_chemical_formula_sum '[Na24 Li24 Rh16 F96]'
_cell_volume [2036.5944]
_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 24 0.0000 0.2500 0.1250 1
Li Li1 24 0.0000 0.2500 0.3750 1
Rh Rh2 16 0.0000 0.0000 0.0000 1
F F3 96 0.0288 0.0497 0.6482 1
] | 1.993 | 0.0 | 0.4544 | 0.0 |
MP | Li4VFe(WO6)2 | data_[Li4V1Fe1W2O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1327]
_cell_length_b [5.3737]
_cell_length_c [7.3999]
_cell_angle_alpha [86.5063]
_cell_angle_beta [89.9411]
_cell_angle_gamma [89.9841]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VFe(WO6)2]
_chemical_formula_sum '[Li4 V1 Fe1 W2 O12]'
_cell_volume [203.7181]
_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 0.0041 0.5607 0.7915 1
Li Li1 1 0.4956 0.9892 0.2342 1
Li Li2 1 0.5021 0.0636 0.7983 1
Li Li3 1 0.9999 0.5408 0.2573 1
V V4 1 0.5013 0.4684 0.4916 1
Fe Fe5 1 0.9999 0.0100 0.0026 1
W W6 1 0.5045 0.5075 0.9912 1
W W7 1 0.9918 0.9772 0.5024 1
O O8 1 0.1131 0.0009 0.2576 1
O O9 1 0.1907 0.6885 0.5593 1
O O10 1 0.2014 0.3104 0.9433 1
O O11 1 0.3027 0.8059 0.9469 1
O O12 1 0.3163 0.1979 0.5576 1
O O13 1 0.3870 0.5013 0.2590 1
O O14 1 0.6168 0.5000 0.7435 1
O O15 1 0.6878 0.1988 0.0537 1
O O16 1 0.6893 0.8064 0.4389 1
O O17 1 0.8008 0.3142 0.4405 1
O O18 1 0.8053 0.6968 0.0542 1
O O19 1 0.8895 0.0038 0.7476 1
] | 1.261 | 0.072 | 0.3587 | 0.0722 |
MP | SnP2O7 | data_[Sn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [5.1746]
_cell_length_b [6.8548]
_cell_length_c [8.4593]
_cell_angle_alpha [68.9298]
_cell_angle_beta [87.7257]
_cell_angle_gamma [87.8946]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnP2O7]
_chemical_formula_sum '[Sn2 P4 O14]'
_cell_volume [279.6936]
_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
[
Sn Sn0 2 0.2450 0.2108 0.7338 1
P P1 2 0.2392 0.1105 0.1691 1
P P2 2 0.2759 0.4555 0.3091 1
O O3 2 0.0443 0.9415 0.7761 1
O O4 2 0.0977 0.6456 0.2301 1
O O5 2 0.1753 0.3017 0.4792 1
O O6 2 0.2806 0.3372 0.1766 1
O O7 2 0.3030 0.1388 0.9863 1
O O8 2 0.4272 0.9558 0.2922 1
O O9 2 0.4442 0.4826 0.6856 1
] | 4.085 | 0.0 | 0.6229 | 0.0 |
MP | Cs3Na2SnP3 | data_[Cs24Na16Sn8P24]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.6371]
_cell_length_b [6.9229]
_cell_length_c [16.5582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs3Na2SnP3]
_chemical_formula_sum '[Cs24 Na16 Sn8 P24]'
_cell_volume [2365.6658]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.1671 0.2257 0.8273 1
Cs Cs1 8 0.0000 0.2325 0.1787 1
Na Na2 8 0.0806 0.0000 0.0000 1
Na Na3 8 0.2459 0.0000 0.0000 1
Sn Sn4 8 0.0874 0.0000 0.5000 1
P P5 16 0.1571 0.2182 0.5913 1
P P6 8 0.0000 0.2008 0.4176 1
] | 1.027 | 0.0 | 0.3197 | 0.0 |
MP | Mg149Ag | data_[Mg149Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.8887]
_cell_length_b [15.8887]
_cell_length_c [15.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Ag]
_chemical_formula_sum '[Mg149 Ag1]'
_cell_volume [3409.8572]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0002 0.1996 0.3326 1
Mg Mg1 12 0.0663 0.3321 0.1661 1
Mg Mg2 12 0.3998 0.0000 0.3331 1
Mg Mg3 12 0.4669 0.1334 0.1666 1
Mg Mg4 6 0.0000 0.3993 0.0000 1
Mg Mg5 6 0.0655 0.1309 0.1633 1
Mg Mg6 6 0.0665 0.3331 0.5000 1
Mg Mg7 6 0.0667 0.5333 0.1665 1
Mg Mg8 6 0.1967 0.0010 0.0000 1
Mg Mg9 6 0.2000 0.6000 0.3334 1
Mg Mg10 6 0.2000 0.3999 0.3332 1
Mg Mg11 6 0.2664 0.5329 0.1665 1
Mg Mg12 6 0.2676 0.1338 0.1672 1
Mg Mg13 6 0.3999 0.2000 0.3335 1
Mg Mg14 6 0.4668 0.1334 0.5000 1
Mg Mg15 6 0.6000 0.1999 0.3333 1
Mg Mg16 3 0.0665 0.5333 0.5000 1
Mg Mg17 3 0.0666 0.1333 0.5000 1
Mg Mg18 3 0.1992 0.3984 0.0000 1
Mg Mg19 3 0.1998 0.5999 0.0000 1
Mg Mg20 3 0.2666 0.1333 0.5000 1
Mg Mg21 3 0.2666 0.5332 0.5000 1
Mg Mg22 3 0.3988 0.1994 0.0000 1
Mg Mg23 3 0.5999 0.4001 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3321 1
Mg Mg25 2 0.6667 0.3333 0.1666 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Ag Ag27 1 0.0000 0.0000 0.0000 1
] | 0.566 | 0.004 | 0.2223 | 0.0073 |
MP | Cs2RbDyCl6 | data_[Cs8Rb4Dy4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5670]
_cell_length_b [11.5670]
_cell_length_c [11.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbDyCl6]
_chemical_formula_sum '[Cs8 Rb4 Dy4 Cl24]'
_cell_volume [1547.6116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Dy Dy2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2283 1
] | 5.059 | 0.006 | 0.6761 | 0.0101 |
MP | LiFe2OF5 | data_[Li4Fe8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6621]
_cell_length_b [17.2071]
_cell_length_c [5.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFe2OF5]
_chemical_formula_sum '[Li4 Fe8 O4 F20]'
_cell_volume [451.6531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2225 0.0000 1
Li Li1 2 0.0000 0.4555 0.5000 1
Fe Fe2 2 0.0000 0.0415 0.0000 1
Fe Fe3 2 0.0000 0.2888 0.5000 1
Fe Fe4 2 0.0000 0.6223 0.5000 1
Fe Fe5 2 0.0000 0.9627 0.5000 1
O O6 4 0.2268 0.0382 0.4304 1
F F7 4 0.1978 0.2893 0.8994 1
F F8 4 0.2206 0.9640 0.9352 1
F F9 4 0.2311 0.6270 0.9355 1
F F10 4 0.2421 0.2069 0.4694 1
F F11 4 0.2425 0.3802 0.4974 1
] | 1.997 | 0.107 | 0.4548 | 0.0978 |
MP | Rb2NaZn2H5(C2O7)2 | data_[Rb4Na2Zn4H10C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [5.2472]
_cell_length_b [11.5810]
_cell_length_c [11.8852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2NaZn2H5(C2O7)2]
_chemical_formula_sum '[Rb4 Na2 Zn4 H10 C8 O28]'
_cell_volume [658.8619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0428 0.1658 0.0761 1
Na Na1 2 0.0000 0.0000 0.5000 1
Zn Zn2 4 0.3319 0.6010 0.7976 1
H H3 4 0.0601 0.7010 0.1814 1
H H4 4 0.3787 0.6716 0.2261 1
H H5 2 0.5000 0.0000 0.0000 1
C C6 4 0.2878 0.0719 0.8191 1
C C7 4 0.4299 0.1237 0.4346 1
O O8 4 0.0555 0.0640 0.8320 1
O O9 4 0.2105 0.1624 0.4437 1
O O10 4 0.2490 0.7190 0.2499 1
O O11 4 0.2983 0.1098 0.7189 1
O O12 4 0.3333 0.6150 0.9670 1
O O13 4 0.4272 0.0903 0.3290 1
O O14 4 0.4779 0.5407 0.5896 1
] | 4.035 | 0.0 | 0.6199 | 0.0 |
MP | Al(IO3)3 | data_[Al2I6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.1081]
_cell_length_b [9.1081]
_cell_length_c [5.3428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Al(IO3)3]
_chemical_formula_sum '[Al2 I6 O18]'
_cell_volume [383.8462]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.0831 1
I I1 6 0.0226 0.3370 0.7249 1
O O2 6 0.0447 0.2168 0.9760 1
O O3 6 0.1315 0.5515 0.8788 1
O O4 6 0.1948 0.7118 0.3055 1
] | 3.347 | 0.0 | 0.5744 | 0.0 |
MP | Sr3CdPtO6 | data_[Sr18Cd6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7383]
_cell_length_b [9.7383]
_cell_length_c [11.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3CdPtO6]
_chemical_formula_sum '[Sr18 Cd6 Pt6 O36]'
_cell_volume [973.4043]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3631 0.2500 1
Cd Cd1 6 0.0000 0.0000 0.2500 1
Pt Pt2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0228 0.8433 0.8946 1
] | 2.033 | 0.0 | 0.4588 | 0.0 |
MP | LiLaNb4O12 | data_[Li1La1Nb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.6231]
_cell_length_b [5.6231]
_cell_length_c [8.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiLaNb4O12]
_chemical_formula_sum '[Li1 La1 Nb4 O12]'
_cell_volume [253.9258]
_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 0.0000 0.0000 0.0000 1
La La1 1 0.5000 0.5000 0.0000 1
Nb Nb2 4 0.0000 0.5000 0.2575 1
O O3 8 0.2559 0.2559 0.2275 1
O O4 2 0.0000 0.5000 0.0000 1
O O5 2 0.0000 0.5000 0.5000 1
] | 1.527 | 0.069 | 0.3973 | 0.0698 |
MP | Fe43O64 | data_[Fe86O128]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.0216]
_cell_length_b [12.1056]
_cell_length_c [17.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe43O64]
_chemical_formula_sum '[Fe86 O128]'
_cell_volume [2482.6389]
_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 0.0030 0.8688 0.7559 1
Fe Fe1 4 0.1104 0.2493 0.3735 1
Fe Fe2 4 0.1153 0.0013 0.3789 1
Fe Fe3 4 0.1174 0.4967 0.3690 1
Fe Fe4 4 0.1176 0.2519 0.8720 1
Fe Fe5 4 0.1177 0.5068 0.8702 1
Fe Fe6 4 0.1211 0.3818 0.0585 1
Fe Fe7 4 0.1244 0.7500 0.3741 1
Fe Fe8 4 0.1260 0.1183 0.1898 1
Fe Fe9 4 0.1264 0.9940 0.8784 1
Fe Fe10 4 0.1276 0.3768 0.5576 1
Fe Fe11 4 0.1293 0.1203 0.6918 1
Fe Fe12 4 0.1298 0.8773 0.0644 1
Fe Fe13 4 0.1314 0.6239 0.1847 1
Fe Fe14 4 0.1319 0.8712 0.5644 1
Fe Fe15 4 0.1333 0.6290 0.6875 1
Fe Fe16 4 0.2398 0.1242 0.5024 1
Fe Fe17 4 0.2414 0.3683 0.2432 1
Fe Fe18 4 0.2416 0.3765 0.7476 1
Fe Fe19 4 0.2485 0.6329 0.9945 1
Fe Fe20 2 0.0000 0.1256 0.0000 1
Fe Fe21 2 0.0000 0.6240 0.5000 1
Fe Fe22 2 0.0000 0.6379 0.0000 1
O O23 4 0.0031 0.8898 0.1303 1
O O24 4 0.0047 0.6136 0.1203 1
O O25 4 0.0050 0.1224 0.3683 1
O O26 4 0.0052 0.6263 0.3792 1
O O27 4 0.0061 0.3766 0.3840 1
O O28 4 0.0064 0.8729 0.3743 1
O O29 4 0.0093 0.1254 0.8725 1
O O30 4 0.0128 0.3757 0.8838 1
O O31 4 0.1230 0.7569 0.2553 1
O O32 4 0.1235 0.7403 0.4959 1
O O33 4 0.1238 0.9854 0.2588 1
O O34 4 0.1250 0.5131 0.4945 1
O O35 4 0.1250 0.9866 0.7553 1
O O36 4 0.1255 0.5150 0.9926 1
O O37 4 0.1258 0.7430 0.0077 1
O O38 4 0.1261 0.7640 0.7408 1
O O39 4 0.1290 0.0046 0.9951 1
O O40 4 0.1296 0.2468 0.9958 1
O O41 4 0.1378 0.5037 0.7525 1
O O42 4 0.1378 0.2440 0.2572 1
O O43 4 0.1381 0.9939 0.4965 1
O O44 4 0.1394 0.5035 0.2566 1
O O45 4 0.1399 0.2517 0.4925 1
O O46 4 0.1402 0.2478 0.7541 1
O O47 4 0.2363 0.3762 0.3695 1
O O48 4 0.2366 0.1261 0.8814 1
O O49 4 0.2370 0.1222 0.3829 1
O O50 4 0.2386 0.3740 0.8669 1
O O51 4 0.2404 0.6260 0.3796 1
O O52 4 0.2405 0.8732 0.3723 1
O O53 4 0.2446 0.3897 0.1289 1
O O54 4 0.2472 0.1092 0.1201 1
] | 0.773 | 0.116 | 0.2703 | 0.104 |
MP | Sm(C2N3)3 | data_[Sm4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.7554]
_cell_length_b [11.8969]
_cell_length_c [10.5927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm(C2N3)3]
_chemical_formula_sum '[Sm4 C24 N36]'
_cell_volume [977.3350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.2837 0.2500 1
C C1 16 0.1461 0.1459 0.5540 1
C C2 8 0.1452 0.4131 0.7500 1
N N3 16 0.2163 0.3585 0.1008 1
N N4 8 0.0000 0.1541 0.0054 1
N N5 8 0.2198 0.1322 0.2500 1
N N6 4 0.0000 0.4680 0.7500 1
] | 3.575 | 0.131 | 0.5903 | 0.114 |
MP | K2AgBi | data_[K8Ag4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.7929]
_cell_length_b [8.5065]
_cell_length_c [6.4847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2AgBi]
_chemical_formula_sum '[K8 Ag4 Bi4]'
_cell_volume [595.3627]
_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 0.1742 0.1529 0.7500 1
Ag Ag1 4 0.0000 0.5000 0.0000 1
Bi Bi2 4 0.0000 0.2288 0.2500 1
] | 0.678 | 0.0 | 0.2493 | 0.0 |
MP | Ca3YN3 | data_[Ca6Y2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3609]
_cell_length_b [4.7619]
_cell_length_c [7.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca3YN3]
_chemical_formula_sum '[Ca6 Y2 N6]'
_cell_volume [248.6423]
_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 0.0728 0.7500 0.6827 1
Ca Ca1 2 0.1394 0.7500 0.2046 1
Ca Ca2 2 0.3566 0.2500 0.0233 1
Y Y3 2 0.4161 0.2500 0.6358 1
N N4 2 0.1390 0.2500 0.6750 1
N N5 2 0.2954 0.2500 0.3169 1
N N6 2 0.3315 0.7500 0.0373 1
] | 0.2 | 0.258 | 0.1082 | 0.1876 |
MP | Li2CuF4 | data_[Li4Cu2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1778]
_cell_length_b [9.1816]
_cell_length_c [5.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CuF4]
_chemical_formula_sum '[Li4 Cu2 F8]'
_cell_volume [148.5072]
_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 0.3968 0.6683 0.0663 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0100 0.6817 0.3090 1
F F3 4 0.4997 0.5623 0.7676 1
] | 0.92 | 0.018 | 0.2999 | 0.0243 |
MP | Li2CuSiO4 | data_[Li8Cu4Si4O16]
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
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 [5.1353]
_cell_length_b [10.8760]
_cell_length_c [7.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CuSiO4]
_chemical_formula_sum '[Li8 Cu4 Si4 O16]'
_cell_volume [344.1014]
_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 0.3196 0.6630 0.5076 1
Li Li1 4 0.4626 0.5727 0.2558 1
Si Si2 4 0.0646 0.5904 0.7553 1
Cu Cu3 4 0.1758 0.1676 0.4892 1
O O4 4 0.0598 0.5503 0.2504 1
O O5 4 0.1782 0.6650 0.9764 1
O O6 4 0.2577 0.1592 0.9661 1
O O7 4 0.3878 0.5895 0.7588 1
] | 0.142 | 0.064 | 0.0839 | 0.0659 |
MP | LiHg2Au | data_[Li2Hg4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8037]
_cell_length_b [11.1570]
_cell_length_c [15.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiHg2Au]
_chemical_formula_sum '[Li2 Hg4 Au2]'
_cell_volume [1897.5041]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Hg Hg1 4 0.2445 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 1.789 | 0.603 | 0.4308 | 0.3339 |
MP | LiCrCSO7 | data_[Li2Cr2C2S2O14]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2309]
_cell_length_b [6.3819]
_cell_length_c [9.2672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCrCSO7]
_chemical_formula_sum '[Li2 Cr2 C2 S2 O14]'
_cell_volume [308.9456]
_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 0.2475 0.5615 0.3643 1
Cr Cr1 2 0.2201 0.2336 0.8454 1
C C2 2 0.2727 0.2591 0.5874 1
S S3 2 0.2722 0.7333 0.9284 1
O O4 2 0.0484 0.2398 0.6470 1
O O5 2 0.1292 0.7294 0.0625 1
O O6 2 0.2006 0.9178 0.8373 1
O O7 2 0.2109 0.5501 0.8356 1
O O8 2 0.3026 0.3014 0.4590 1
O O9 2 0.4478 0.2393 0.0307 1
O O10 2 0.4638 0.2327 0.6869 1
] | 2.646 | 0.037 | 0.5187 | 0.0429 |
MP | LiMn2(PO4)3 | data_[Li4Mn8P12O48]
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 [Pc]
_cell_length_a [8.2259]
_cell_length_b [8.4920]
_cell_length_c [14.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMn2(PO4)3]
_chemical_formula_sum '[Li4 Mn8 P12 O48]'
_cell_volume [817.8152]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3621 0.0395 0.1800 1
Li Li1 2 0.7700 0.3516 0.6966 1
Mn Mn2 2 0.1467 0.2773 0.8916 1
Mn Mn3 2 0.3605 0.2835 0.6142 1
Mn Mn4 2 0.6367 0.2233 0.3851 1
Mn Mn5 2 0.8593 0.2209 0.1129 1
P P6 2 0.0341 0.1339 0.6454 1
P P7 2 0.2533 0.3668 0.1435 1
P P8 2 0.4747 0.0006 0.5068 1
P P9 2 0.5249 0.4973 0.9894 1
P P10 2 0.7442 0.1383 0.8578 1
P P11 2 0.9619 0.3630 0.3520 1
O O12 2 0.0379 0.3646 0.1076 1
O O13 2 0.0401 0.0481 0.1576 1
O O14 2 0.1206 0.3219 0.4776 1
O O15 2 0.2480 0.1691 0.6791 1
O O16 2 0.2744 0.3057 0.0480 1
O O17 2 0.3194 0.1155 0.9152 1
O O18 2 0.3277 0.4213 0.8938 1
O O19 2 0.3440 0.4673 0.6812 1
O O20 2 0.3798 0.2490 0.2433 1
O O21 2 0.3807 0.0758 0.5647 1
O O22 2 0.5012 0.3768 0.5604 1
O O23 2 0.5032 0.1268 0.4411 1
O O24 2 0.6190 0.4230 0.4346 1
O O25 2 0.6237 0.2501 0.7527 1
O O26 2 0.6456 0.0269 0.3170 1
O O27 2 0.6712 0.0769 0.1054 1
O O28 2 0.6836 0.3875 0.0854 1
O O29 2 0.7256 0.1940 0.9538 1
O O30 2 0.7526 0.3230 0.3201 1
O O31 2 0.8810 0.1823 0.5213 1
O O32 2 0.9607 0.1372 0.8934 1
O O33 2 0.9624 0.4540 0.8380 1
O O34 2 0.9958 0.2289 0.7236 1
O O35 2 0.9993 0.2694 0.2737 1
] | 1.074 | 0.016 | 0.328 | 0.0221 |
MP | Na9ZrP4ClO16 | data_[Na9Zr1P4Cl1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4404]
_cell_length_b [9.1677]
_cell_length_c [9.2659]
_cell_angle_alpha [111.0790]
_cell_angle_beta [91.8779]
_cell_angle_gamma [90.3047]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na9ZrP4ClO16]
_chemical_formula_sum '[Na9 Zr1 P4 Cl1 O16]'
_cell_volume [430.9210]
_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 0.0505 0.8305 0.5724 1
Na Na1 1 0.0535 0.4403 0.1579 1
Na Na2 1 0.4182 0.9823 0.3640 1
Na Na3 1 0.4544 0.3636 0.5905 1
Na Na4 1 0.5145 0.5047 0.9868 1
Na Na5 1 0.5253 0.0836 0.7659 1
Na Na6 1 0.5349 0.6461 0.3963 1
Na Na7 1 0.9208 0.1787 0.4097 1
Na Na8 1 0.9690 0.5748 0.8276 1
Zr Zr9 1 0.0117 0.0020 0.9967 1
P P10 1 0.0321 0.2134 0.7406 1
P P11 1 0.4846 0.7657 0.7973 1
P P12 1 0.5312 0.2450 0.1830 1
P P13 1 0.9627 0.7910 0.2403 1
Cl Cl14 1 0.0031 0.5015 0.4950 1
O O15 1 0.0315 0.9385 0.1921 1
O O16 1 0.1589 0.3531 0.8696 1
O O17 1 0.1996 0.1474 0.5992 1
O O18 1 0.2024 0.7490 0.3090 1
O O19 1 0.2240 0.8088 0.8715 1
O O20 1 0.3383 0.1363 0.0605 1
O O21 1 0.4805 0.8042 0.6493 1
O O22 1 0.4880 0.4134 0.1944 1
O O23 1 0.5147 0.2153 0.3350 1
O O24 1 0.5351 0.5970 0.7802 1
O O25 1 0.6876 0.8747 0.9115 1
O O26 1 0.7732 0.8525 0.3681 1
O O27 1 0.7748 0.2552 0.6937 1
O O28 1 0.7979 0.1990 0.1190 1
O O29 1 0.8677 0.6520 0.0981 1
O O30 1 0.9922 0.0713 0.8000 1
] | 3.988 | 0.0 | 0.617 | 0.0 |
MP | NaV(NF3)2 | data_[Na4V4N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4686]
_cell_length_b [8.4686]
_cell_length_c [8.4686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaV(NF3)2]
_chemical_formula_sum '[Na4 V4 N8 F24]'
_cell_volume [607.3339]
_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 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
N N2 8 0.2500 0.2500 0.2500 1
F F3 24 0.0000 0.0000 0.2851 1
] | 1.623 | 1.048 | 0.4101 | 0.4666 |
MP | MgTe(PbO3)2 | data_[Mg4Te4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0763]
_cell_length_b [8.0763]
_cell_length_c [8.0763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgTe(PbO3)2]
_chemical_formula_sum '[Mg4 Te4 Pb8 O24]'
_cell_volume [526.7909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.0000 0.2592 1
] | 2.262 | 0.025 | 0.4827 | 0.0315 |
MP | SrLa2O4 | data_[Sr8La16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3511]
_cell_length_b [10.3511]
_cell_length_c [10.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrLa2O4]
_chemical_formula_sum '[Sr8 La16 O32]'
_cell_volume [1109.0753]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
La La1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1105 0.1105 0.3895 1
] | 3.788 | 0.049 | 0.6044 | 0.0535 |
MP | KC(NO2)3 | data_[K4C4N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7781]
_cell_length_b [8.3659]
_cell_length_c [11.1988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KC(NO2)3]
_chemical_formula_sum '[K4 C4 N12 O24]'
_cell_volume [601.8211]
_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 0.1136 0.6050 0.8664 1
C C1 4 0.4115 0.1208 0.1217 1
N N2 4 0.2763 0.0468 0.1542 1
N N3 4 0.3320 0.2344 0.0105 1
N N4 4 0.3796 0.5708 0.2994 1
O O5 4 0.1377 0.2477 0.4297 1
O O6 4 0.1382 0.1278 0.1495 1
O O7 4 0.2760 0.5858 0.3533 1
O O8 4 0.3023 0.5118 0.1761 1
O O9 4 0.3046 0.5978 0.6865 1
O O10 4 0.4535 0.1852 0.4944 1
] | 2.162 | 0.448 | 0.4725 | 0.275 |
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