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 | Ba(NO3)2 | data_[Ba4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.2953]
_cell_length_b [8.2953]
_cell_length_c [8.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(NO3)2]
_chemical_formula_sum '[Ba4 N8 O24]'
_cell_volume [570.8098]
_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 0.0000 1
N N1 8 0.1555 0.6555 0.8445 1
O O2 24 0.0307 0.7209 0.7851 1
] | 3.633 | 0.0 | 0.5942 | 0.0 |
MP | CsGeBr3 | data_[Cs2Ge2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1574]
_cell_length_b [8.2152]
_cell_length_c [5.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsGeBr3]
_chemical_formula_sum '[Cs2 Ge2 Br6]'
_cell_volume [383.4832]
_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 0.3990 0.5000 0.5935 1
Ge Ge1 2 0.3691 0.0000 0.1297 1
Br Br2 4 0.1545 0.2299 0.1028 1
Br Br3 2 0.4088 0.0000 0.5784 1
] | 1.443 | 0.001 | 0.3857 | 0.0024 |
MP | Zn3InAgS5 | data_[Zn6In2Ag2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5035]
_cell_length_b [6.8660]
_cell_length_c [10.5005]
_cell_angle_alpha [70.9172]
_cell_angle_beta [89.9548]
_cell_angle_gamma [89.9576]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn3InAgS5]
_chemical_formula_sum '[Zn6 In2 Ag2 S10]'
_cell_volume [443.1140]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0010 0.6690 0.0026 1
Zn Zn1 1 0.0032 0.4651 0.4053 1
Zn Zn2 1 0.4951 0.7256 0.2072 1
Zn Zn3 1 0.4986 0.1394 0.4019 1
Zn Zn4 1 0.5074 0.5286 0.5927 1
Zn Zn5 1 0.9990 0.2720 0.7928 1
In In6 1 0.0015 0.0684 0.1987 1
In In7 1 0.5004 0.9370 0.7994 1
Ag Ag8 1 0.5022 0.3327 0.9991 1
Ag Ag9 1 0.9999 0.8598 0.6001 1
S S10 1 0.3624 0.2820 0.7844 1
S S11 1 0.3640 0.6786 0.0101 1
S S12 1 0.3691 0.4638 0.3988 1
S S13 1 0.3850 0.0500 0.2142 1
S S14 1 0.3953 0.8598 0.5924 1
S S15 1 0.8634 0.1527 0.3948 1
S S16 1 0.8666 0.5118 0.5979 1
S S17 1 0.8667 0.7203 0.2037 1
S S18 1 0.8838 0.9357 0.8145 1
S S19 1 0.8953 0.3477 0.9894 1
] | 1.925 | 0.016 | 0.4467 | 0.0221 |
MP | LiAgHg2 | data_[Li2Ag2Hg4]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9291]
_cell_length_b [11.5158]
_cell_length_c [16.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAgHg2]
_chemical_formula_sum '[Li2 Ag2 Hg4]'
_cell_volume [2046.7206]
_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
Hg Hg2 4 0.2448 0.0000 0.0000 1
] | 1.043 | 0.664 | 0.3226 | 0.3549 |
MP | TbErO3 | data_[Tb4Er4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9376]
_cell_length_b [8.4025]
_cell_length_c [5.6818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbErO3]
_chemical_formula_sum '[Tb4 Er4 O12]'
_cell_volume [283.4667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0534 0.2500 0.9833 1
Er Er1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1854 0.5768 0.1818 1
O O3 4 0.0747 0.7500 0.6457 1
] | 4.506 | 0.088 | 0.6472 | 0.0842 |
MP | Y(BO2)3 | data_[Y4B12O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7125]
_cell_length_b [8.0075]
_cell_length_c [6.2852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y(BO2)3]
_chemical_formula_sum '[Y4 B12 O24]'
_cell_volume [394.4147]
_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 0.0000 0.2963 0.7500 1
B B1 8 0.2240 0.0645 0.5860 1
B B2 4 0.0000 0.2828 0.2500 1
O O3 8 0.1014 0.1892 0.4962 1
O O4 8 0.1051 0.3928 0.2066 1
O O5 8 0.1988 0.0923 0.9964 1
] | 5.447 | 0.007 | 0.6946 | 0.0115 |
MP | H5NO | data_[H20N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.0854]
_cell_length_b [6.1960]
_cell_length_c [7.8345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H5NO]
_chemical_formula_sum '[H20 N4 O4]'
_cell_volume [246.8596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0794 0.5770 0.8743 1
H H1 4 0.0962 0.4219 0.3761 1
H H2 4 0.2400 0.8038 0.9060 1
H H3 4 0.2425 0.8009 0.4364 1
H H4 4 0.2492 0.2157 0.1383 1
N N5 4 0.2417 0.6636 0.8362 1
O O6 4 0.2379 0.1101 0.0384 1
] | 4.706 | 0.029 | 0.658 | 0.0354 |
MP | H4NF2 | data_[H24N6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0459]
_cell_length_b [4.0459]
_cell_length_c [26.4176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [H4NF2]
_chemical_formula_sum '[H24 N6 F12]'
_cell_volume [374.5087]
_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
[
H H0 18 0.0750 0.1501 0.5515 1
H H1 6 0.0000 0.0000 0.1893 1
N N2 6 0.0000 0.0000 0.0211 1
F F3 6 0.0000 0.0000 0.1427 1
F F4 6 0.0000 0.0000 0.2312 1
] | 5.444 | 0.569 | 0.6945 | 0.3217 |
MP | Dy2O3 | data_[Dy2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6800]
_cell_length_b [3.6800]
_cell_length_c [5.8801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Dy2O3]
_chemical_formula_sum '[Dy2 O3]'
_cell_volume [68.9637]
_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
[
Dy Dy0 2 0.3333 0.6667 0.2500 1
O O1 2 0.3333 0.6667 0.6455 1
O O2 1 0.0000 0.0000 0.0000 1
] | 4.2 | 0.046 | 0.6298 | 0.0509 |
MP | PH9C2S(NO)4 | data_[P2H18C4S2N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6037]
_cell_length_b [8.3710]
_cell_length_c [11.8848]
_cell_angle_alpha [87.9122]
_cell_angle_beta [85.1170]
_cell_angle_gamma [86.0579]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH9C2S(NO)4]
_chemical_formula_sum '[P2 H18 C4 S2 N8 O8]'
_cell_volume [455.0607]
_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
[
P P0 2 0.2753 0.6578 0.6075 1
H H1 2 0.0254 0.8982 0.7712 1
H H2 2 0.0820 0.4206 0.1942 1
H H3 2 0.1332 0.9678 0.1212 1
H H4 2 0.1562 0.3728 0.7333 1
H H5 2 0.2878 0.2456 0.3646 1
H H6 2 0.3042 0.4348 0.0674 1
H H7 2 0.3280 0.2132 0.6042 1
H H8 2 0.3288 0.5925 0.4299 1
H H9 2 0.3595 0.0053 0.6304 1
C C10 2 0.1025 0.1350 0.7489 1
C C11 2 0.1513 0.6505 0.1301 1
S S12 2 0.3390 0.7629 0.0320 1
N N13 2 0.0001 0.9903 0.1937 1
N N14 2 0.0352 0.2897 0.7811 1
N N15 2 0.1655 0.4908 0.1277 1
N N16 2 0.2844 0.1172 0.6561 1
O O17 2 0.0062 0.7196 0.6820 1
O O18 2 0.1822 0.6579 0.4820 1
O O19 2 0.4067 0.4946 0.6457 1
O O20 2 0.4874 0.2108 0.3955 1
] | 3.323 | 0.031 | 0.5727 | 0.0374 |
MP | InGaCuAgSe4 | data_[In2Ga2Cu2Ag2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.9533]
_cell_length_b [5.9533]
_cell_length_c [11.5587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [InGaCuAgSe4]
_chemical_formula_sum '[In2 Ga2 Cu2 Ag2 Se8]'
_cell_volume [409.6664]
_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
[
In In0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.2500 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Ag Ag3 2 0.0000 0.5000 0.7500 1
Se Se4 8 0.2210 0.7507 0.1245 1
] | 0.002 | 0.005 | 0.0029 | 0.0088 |
MP | Ba2CeC3O9F | data_[Ba4Ce2C6O18F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6990]
_cell_length_b [5.1626]
_cell_length_c [13.2988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2CeC3O9F]
_chemical_formula_sum '[Ba4 Ce2 C6 O18 F2]'
_cell_volume [448.6888]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2146 0.2500 0.9250 1
Ba Ba1 2 0.2734 0.2500 0.5835 1
Ce Ce2 2 0.2282 0.2500 0.2392 1
C C3 2 0.2146 0.7500 0.7270 1
C C4 2 0.2535 0.7500 0.4261 1
C C5 2 0.3319 0.7500 0.1288 1
O O6 4 0.1210 0.5341 0.7372 1
O O7 4 0.3201 0.5316 0.3964 1
O O8 4 0.4012 0.5306 0.1044 1
O O9 2 0.1356 0.7500 0.4906 1
O O10 2 0.1924 0.7500 0.1840 1
O O11 2 0.3911 0.7500 0.7026 1
F F12 2 0.0142 0.7500 0.9256 1
] | 0.077 | 0.0 | 0.0527 | 0.0 |
MP | Zn7(SbO6)2 | data_[Zn28Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7348]
_cell_length_b [8.7342]
_cell_length_c [13.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn7(SbO6)2]
_chemical_formula_sum '[Zn28 Sb8 O48]'
_cell_volume [997.8766]
_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 8 0.0756 0.2579 0.6597 1
Zn Zn1 8 0.1574 0.1439 0.0760 1
Zn Zn2 4 0.0000 0.3601 0.2500 1
Zn Zn3 4 0.0000 0.5000 0.0000 1
Zn Zn4 4 0.2500 0.2500 0.5000 1
Sb Sb5 8 0.1725 0.0029 0.8353 1
O O6 8 0.0177 0.2687 0.5056 1
O O7 8 0.0730 0.0019 0.6761 1
O O8 8 0.1029 0.4997 0.6707 1
O O9 8 0.1583 0.2328 0.8268 1
O O10 8 0.1745 0.2257 0.3357 1
O O11 8 0.2411 0.0016 0.9878 1
] | 0.948 | 0.009 | 0.3053 | 0.014 |
MP | Ca2GaSi2O7 | data_[Ca4Ga2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.0292]
_cell_length_b [8.0292]
_cell_length_c [5.0545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ca2GaSi2O7]
_chemical_formula_sum '[Ca4 Ga2 Si4 O14]'
_cell_volume [325.8508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1662 0.3338 0.5055 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1390 0.6390 0.0612 1
O O3 8 0.0826 0.8114 0.2192 1
O O4 4 0.1392 0.6392 0.7427 1
O O5 2 0.0000 0.5000 0.1813 1
] | 0.195 | 0.168 | 0.1062 | 0.1372 |
MP | Na2HgBi | data_[Na4Hg2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.3898]
_cell_length_b [12.7750]
_cell_length_c [18.0102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2HgBi]
_chemical_formula_sum '[Na4 Hg2 Bi2]'
_cell_volume [2850.6443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2401 0.5000 0.5000 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.007 | 0.885 | 0.0079 | 0.4229 |
MP | Li9Co3P8O29 | data_[Li18Co6P16O58]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [9.6649]
_cell_length_b [9.6649]
_cell_length_c [13.6865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Co3P8O29]
_chemical_formula_sum '[Li18 Co6 P16 O58]'
_cell_volume [1107.1742]
_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 12 0.1002 0.3367 0.4360 1
Li Li1 4 0.3333 0.6667 0.1197 1
Li Li2 2 0.0000 0.0000 0.0000 1
Co Co3 6 0.0000 0.4338 0.2500 1
P P4 12 0.0923 0.3211 0.6574 1
P P5 4 0.3333 0.6667 0.3712 1
O O6 12 0.0026 0.2283 0.5668 1
O O7 12 0.0775 0.3360 0.1577 1
O O8 12 0.1075 0.4864 0.6680 1
O O9 12 0.1856 0.5086 0.3343 1
O O10 6 0.0000 0.2125 0.7500 1
O O11 4 0.3333 0.6667 0.4822 1
] | 1.208 | 0.015 | 0.3503 | 0.021 |
MP | La6Sm2Cr5(FeO8)3 | data_[La6Sm2Cr5Fe3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.8420]
_cell_length_b [7.8416]
_cell_length_c [7.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La6Sm2Cr5(FeO8)3]
_chemical_formula_sum '[La6 Sm2 Cr5 Fe3 O24]'
_cell_volume [482.3177]
_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 2 0.2503 0.2503 0.7492 1
La La1 2 0.7497 0.2503 0.2509 1
La La2 2 0.7497 0.2503 0.7492 1
Sm Sm3 2 0.2503 0.2503 0.2509 1
Cr Cr4 1 0.0005 0.5000 0.4996 1
Cr Cr5 1 0.0005 0.0000 0.4996 1
Cr Cr6 1 0.4995 0.5000 0.4995 1
Cr Cr7 1 0.4995 0.0000 0.4996 1
Cr Cr8 1 0.4996 0.5000 0.0005 1
Fe Fe9 1 0.0006 0.0000 0.0007 1
Fe Fe10 1 0.0007 0.5000 0.0007 1
Fe Fe11 1 0.4994 0.0000 0.0007 1
O O12 2 0.0013 0.2503 0.0013 1
O O13 2 0.0015 0.2501 0.4985 1
O O14 2 0.4985 0.2502 0.4985 1
O O15 2 0.4986 0.2505 0.0014 1
O O16 1 0.0002 0.0000 0.7490 1
O O17 1 0.0002 0.5000 0.7491 1
O O18 1 0.0026 0.0000 0.2510 1
O O19 1 0.0026 0.5000 0.2509 1
O O20 1 0.2501 0.0000 0.4972 1
O O21 1 0.2502 0.5000 0.4972 1
O O22 1 0.2503 0.0000 0.0025 1
O O23 1 0.2506 0.5000 0.0026 1
O O24 1 0.4972 0.5000 0.2505 1
O O25 1 0.4974 0.0000 0.2509 1
O O26 1 0.4998 0.0000 0.7491 1
O O27 1 0.4999 0.5000 0.7495 1
O O28 1 0.7495 0.5000 0.0002 1
O O29 1 0.7497 0.0000 0.0002 1
O O30 1 0.7498 0.5000 0.4999 1
O O31 1 0.7499 0.0000 0.4999 1
] | 1.457 | 0.122 | 0.3877 | 0.108 |
MP | La3InS6 | data_[La12In4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [14.0291]
_cell_length_b [17.0219]
_cell_length_c [4.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [La3InS6]
_chemical_formula_sum '[La12 In4 S24]'
_cell_volume [979.3286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0369 0.7802 0.2551 1
La La1 4 0.1899 0.3571 0.2411 1
La La2 4 0.2493 0.6095 0.2590 1
In In3 2 0.0000 0.0000 0.5868 1
In In4 2 0.0000 0.5000 0.7536 1
S S5 4 0.0200 0.6025 0.2533 1
S S6 4 0.1020 0.0878 0.2342 1
S S7 4 0.1081 0.8926 0.7547 1
S S8 4 0.1130 0.2555 0.7493 1
S S9 4 0.1772 0.7171 0.7586 1
S S10 4 0.1865 0.4827 0.7511 1
] | 1.359 | 0.0 | 0.3736 | 0.0 |
MP | HfTiO4 | data_[Hf2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.7531]
_cell_length_b [5.1030]
_cell_length_c [5.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [HfTiO4]
_chemical_formula_sum '[Hf2 Ti2 O8]'
_cell_volume [137.3650]
_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 2 0.0000 0.0000 0.0777 1
Ti Ti1 2 0.0000 0.5000 0.4303 1
O O2 4 0.2197 0.3374 0.1470 1
O O3 4 0.2346 0.8251 0.3732 1
] | 2.599 | 0.051 | 0.5145 | 0.0552 |
MP | LiMgBi | data_[Li4Mg4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8494]
_cell_length_b [6.8494]
_cell_length_c [6.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiMgBi]
_chemical_formula_sum '[Li4 Mg4 Bi4]'
_cell_volume [321.3380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.2500 0.2500 0.7500 1
] | 0.359 | 0.0 | 0.164 | 0.0 |
MP | Mo4H2N2O13 | data_[Mo8H4N4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1947]
_cell_length_b [9.7941]
_cell_length_c [9.8439]
_cell_angle_alpha [65.5639]
_cell_angle_beta [71.1522]
_cell_angle_gamma [78.0275]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo4H2N2O13]
_chemical_formula_sum '[Mo8 H4 N4 O26]'
_cell_volume [678.2266]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.1557 0.0881 0.0072 1
Mo Mo1 2 0.1841 0.7072 0.1551 1
Mo Mo2 2 0.2263 0.2817 0.6073 1
Mo Mo3 2 0.2513 0.8880 0.7801 1
H H4 2 0.0566 0.4013 0.4027 1
H H5 2 0.2528 0.1891 0.1645 1
N N6 2 0.1801 0.8918 0.4694 1
N N7 2 0.3637 0.4684 0.8324 1
O O8 2 0.0135 0.0758 0.8511 1
O O9 2 0.0279 0.3893 0.7048 1
O O10 2 0.0507 0.7770 0.9354 1
O O11 2 0.1094 0.3019 0.4591 1
O O12 2 0.1154 0.8936 0.5940 1
O O13 2 0.2701 0.0947 0.1477 1
O O14 2 0.2776 0.2133 0.8243 1
O O15 2 0.2793 0.7118 0.2848 1
O O16 2 0.2958 0.8915 0.9686 1
O O17 2 0.2968 0.5625 0.0980 1
O O18 2 0.3249 0.0882 0.6218 1
O O19 2 0.3810 0.4043 0.5039 1
O O20 2 0.4222 0.7727 0.7255 1
] | 0.427 | 0.473 | 0.1846 | 0.2851 |
MP | Gd2V2O7 | data_[Gd16V16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1883]
_cell_length_b [10.1883]
_cell_length_c [10.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Gd2V2O7]
_chemical_formula_sum '[Gd16 V16 O56]'
_cell_volume [1057.5573]
_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
[
Gd Gd0 16 0.1250 0.1250 0.1250 1
V V1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2957 1
O O3 8 0.0000 0.0000 0.0000 1
] | 0.982 | 0.101 | 0.3116 | 0.0936 |
MP | MgFeO3 | data_[Mg2Fe2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9929]
_cell_length_b [5.0671]
_cell_length_c [5.4062]
_cell_angle_alpha [62.4034]
_cell_angle_beta [89.3479]
_cell_angle_gamma [62.7578]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgFeO3]
_chemical_formula_sum '[Mg2 Fe2 O6]'
_cell_volume [104.2150]
_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 0.1430 0.7173 0.4251 1
Fe Fe1 2 0.3471 0.3005 0.0395 1
O O2 2 0.0747 0.2021 0.2468 1
O O3 2 0.2656 0.1904 0.7654 1
O O4 2 0.4581 0.4825 0.2369 1
] | 0.2 | 0.113 | 0.1082 | 0.1019 |
MP | Ba2P7Br | data_[Ba4P14Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3842]
_cell_length_b [6.9628]
_cell_length_c [12.0544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2P7Br]
_chemical_formula_sum '[Ba4 P14 Br2]'
_cell_volume [533.0027]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0676 0.2500 0.3523 1
Ba Ba1 2 0.2884 0.2500 0.9536 1
P P2 4 0.3599 0.0808 0.6859 1
P P3 4 0.3745 0.5066 0.1977 1
P P4 2 0.1684 0.7500 0.4054 1
P P5 2 0.1693 0.7500 0.2236 1
P P6 2 0.4949 0.2500 0.5519 1
Br Br7 2 0.1551 0.7500 0.9145 1
] | 1.653 | 0.0 | 0.4139 | 0.0 |
MP | Ta2Mo2O11 | data_[Ta6Mo6O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7112]
_cell_length_b [5.7112]
_cell_length_c [25.9879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ta2Mo2O11]
_chemical_formula_sum '[Ta6 Mo6 O33]'
_cell_volume [734.0949]
_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
[
Ta Ta0 6 0.0000 0.0000 0.3719 1
Mo Mo1 6 0.0000 0.0000 0.1128 1
O O2 18 0.0115 0.5057 0.2446 1
O O3 9 0.0000 0.5000 0.0000 1
O O4 6 0.0000 0.0000 0.1795 1
] | 2.585 | 0.0 | 0.5133 | 0.0 |
MP | UH17C10N3O10 | data_[U6H102C60N18O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
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 [P-3]
_cell_length_a [23.3995]
_cell_length_b [23.3995]
_cell_length_c [6.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [UH17C10N3O10]
_chemical_formula_sum '[U6 H102 C60 N18 O60]'
_cell_volume [3130.3306]
_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
[
U U0 6 0.1720 0.3784 0.6623 1
H H1 6 0.0018 0.4196 0.5905 1
H H2 6 0.0029 0.7528 0.2545 1
H H3 6 0.0094 0.3315 0.9576 1
H H4 6 0.0144 0.4372 0.2393 1
H H5 6 0.0277 0.7756 0.7431 1
H H6 6 0.0365 0.5325 0.7746 1
H H7 6 0.0438 0.2539 0.0984 1
H H8 6 0.0639 0.7135 0.9300 1
H H9 6 0.0709 0.8127 0.1066 1
H H10 6 0.0748 0.5567 0.2148 1
H H11 6 0.0768 0.6192 0.5305 1
H H12 6 0.0927 0.5245 0.4371 1
H H13 6 0.1663 0.5120 0.1332 1
H H14 6 0.1898 0.5412 0.8822 1
H H15 6 0.1999 0.4350 0.0841 1
H H16 6 0.2307 0.6996 0.1104 1
H H17 6 0.2644 0.7101 0.8623 1
C C18 6 0.0098 0.2670 0.1716 1
C C19 6 0.0341 0.5716 0.4897 1
C C20 6 0.0462 0.7619 0.1645 1
C C21 6 0.0490 0.3256 0.3133 1
C C22 6 0.0552 0.5318 0.3602 1
C C23 6 0.0952 0.7523 0.2923 1
C C24 6 0.0987 0.4503 0.9013 1
C C25 6 0.1622 0.6820 0.8674 1
C C26 6 0.1686 0.4966 0.9773 1
C C27 6 0.2314 0.7194 0.9585 1
N N28 6 0.0022 0.5355 0.6817 1
N N29 6 0.0237 0.7156 0.9892 1
N N30 6 0.2094 0.4653 0.9614 1
O O31 6 0.0493 0.3783 0.2832 1
O O32 6 0.0544 0.4644 0.9236 1
O O33 6 0.0795 0.3135 0.4546 1
O O34 6 0.0898 0.3966 0.8139 1
O O35 6 0.1135 0.7136 0.2348 1
O O36 6 0.1136 0.7885 0.4541 1
O O37 6 0.1303 0.6209 0.8731 1
O O38 6 0.1417 0.7192 0.7836 1
O O39 6 0.1473 0.3113 0.8453 1
O O40 6 0.1979 0.4490 0.4953 1
] | 2.054 | 0.148 | 0.4611 | 0.1249 |
MP | KMgF3 | data_[K1Mg1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0534]
_cell_length_b [4.0534]
_cell_length_c [4.0534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KMgF3]
_chemical_formula_sum '[K1 Mg1 F3]'
_cell_volume [66.5998]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.0000 0.5000 1
] | 6.954 | 0.0 | 0.7566 | 0.0 |
MP | La7Cr2BO17 | data_[La28Cr8B4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0827]
_cell_length_b [18.3121]
_cell_length_c [13.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La7Cr2BO17]
_chemical_formula_sum '[La28 Cr8 B4 O68]'
_cell_volume [1658.0879]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1859 0.6552 0.4260 1
La La1 4 0.2004 0.7239 0.1788 1
La La2 4 0.2030 0.5193 0.2107 1
La La3 4 0.2201 0.6301 0.9368 1
La La4 4 0.2887 0.0534 0.0138 1
La La5 4 0.2888 0.2269 0.5957 1
La La6 4 0.3057 0.1076 0.3026 1
Cr Cr7 4 0.2203 0.5636 0.6830 1
Cr Cr8 4 0.2887 0.1970 0.8354 1
B B9 4 0.2509 0.0695 0.5010 1
O O10 4 0.0129 0.5308 0.7038 1
O O11 4 0.0502 0.6319 0.2421 1
O O12 4 0.0997 0.7311 0.9921 1
O O13 4 0.1085 0.1727 0.7175 1
O O14 4 0.1316 0.5633 0.5473 1
O O15 4 0.1624 0.0797 0.5728 1
O O16 4 0.1663 0.2374 0.9081 1
O O17 4 0.1945 0.0168 0.4223 1
O O18 4 0.2025 0.1449 0.1198 1
O O19 4 0.2932 0.6426 0.7491 1
O O20 4 0.3202 0.6097 0.1249 1
O O21 4 0.3651 0.5427 0.4046 1
O O22 4 0.3705 0.7404 0.3728 1
O O23 4 0.4019 0.1210 0.5016 1
O O24 4 0.4134 0.0025 0.2243 1
O O25 4 0.4326 0.2391 0.2987 1
O O26 4 0.4409 0.1301 0.9122 1
] | 1.277 | 0.02 | 0.3612 | 0.0264 |
MP | Na2SO4 | data_[Na8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6664]
_cell_length_b [7.0659]
_cell_length_c [5.3412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2SO4]
_chemical_formula_sum '[Na8 S4 O16]'
_cell_volume [364.8137]
_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 0.5000 1
Na Na1 4 0.1494 0.2500 0.9776 1
S S2 4 0.1772 0.7500 0.9827 1
O O3 8 0.1214 0.5780 0.8580 1
O O4 4 0.1350 0.7500 0.2526 1
O O5 4 0.1678 0.2500 0.4606 1
] | 5.033 | 0.006 | 0.6748 | 0.0101 |
MP | Ta2SnO7 | data_[Ta8Sn4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7316]
_cell_length_b [4.9567]
_cell_length_c [5.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta2SnO7]
_chemical_formula_sum '[Ta8 Sn4 O28]'
_cell_volume [429.5877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1629 0.2279 0.8032 1
Sn Sn1 4 0.0000 0.2272 0.2500 1
O O2 8 0.0810 0.0117 0.0247 1
O O3 8 0.1423 0.4557 0.5102 1
O O4 8 0.2240 0.0901 0.1628 1
O O5 4 0.0000 0.3807 0.7500 1
] | 1.491 | 0.195 | 0.3924 | 0.1532 |
MP | HfTi(PbO3)2 | data_[Hf2Ti2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.7082]
_cell_length_b [5.7082]
_cell_length_c [8.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [HfTi(PbO3)2]
_chemical_formula_sum '[Hf2 Ti2 Pb4 O12]'
_cell_volume [274.5546]
_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 2 0.0000 0.0000 0.2705 1
Ti Ti1 2 0.0000 0.0000 0.7706 1
Pb Pb2 4 0.0000 0.5000 0.4945 1
O O3 8 0.2441 0.2441 0.8056 1
O O4 2 0.0000 0.0000 0.0390 1
O O5 2 0.0000 0.0000 0.5524 1
] | 2.203 | 0.026 | 0.4767 | 0.0325 |
MP | NaFeO2 | data_[Na4Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.6552]
_cell_length_b [5.6552]
_cell_length_c [7.2787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [NaFeO2]
_chemical_formula_sum '[Na4 Fe4 O8]'
_cell_volume [232.7862]
_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 0.1975 0.1975 0.5000 1
Fe Fe1 4 0.1868 0.1868 0.0000 1
O O2 8 0.1456 0.7782 0.4627 1
] | 0.781 | 0.027 | 0.272 | 0.0335 |
MP | K2Ca4U(SiO4)4 | data_[K2Ca4U1Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7223]
_cell_length_b [6.7657]
_cell_length_c [9.8106]
_cell_angle_alpha [98.6743]
_cell_angle_beta [93.1741]
_cell_angle_gamma [112.4348]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Ca4U(SiO4)4]
_chemical_formula_sum '[K2 Ca4 U1 Si4 O16]'
_cell_volume [404.5829]
_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 0.3283 0.6784 0.4552 1
Ca Ca1 2 0.2256 0.9682 0.8866 1
Ca Ca2 2 0.2583 0.5162 0.0718 1
U U3 1 0.0000 0.0000 0.5000 1
Si Si4 2 0.2459 0.4774 0.7659 1
Si Si5 2 0.3259 0.0849 0.2120 1
O O6 2 0.0803 0.5525 0.8551 1
O O7 2 0.1468 0.3456 0.6062 1
O O8 2 0.1588 0.9262 0.6342 1
O O9 2 0.1632 0.1570 0.1215 1
O O10 2 0.2556 0.0258 0.3641 1
O O11 2 0.3543 0.3576 0.8614 1
O O12 2 0.3743 0.8949 0.1144 1
O O13 2 0.4390 0.7038 0.7385 1
] | 2.077 | 0.002 | 0.4635 | 0.0042 |
MP | LiP5W3O19 | data_[Li2P10W6O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5925]
_cell_length_b [14.7030]
_cell_length_c [6.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiP5W3O19]
_chemical_formula_sum '[Li2 P10 W6 O38]'
_cell_volume [887.7518]
_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 0.0946 0.0000 0.5335 1
P P1 4 0.4587 0.1482 0.7280 1
P P2 4 0.4986 0.3136 0.9962 1
P P3 2 0.1771 0.5000 0.3044 1
W W4 4 0.3680 0.1258 0.1798 1
W W5 2 0.2624 0.5000 0.8415 1
O O6 4 0.0877 0.4118 0.2659 1
O O7 4 0.1056 0.3994 0.7761 1
O O8 4 0.1548 0.1677 0.1167 1
O O9 4 0.3570 0.1123 0.8537 1
O O10 4 0.3739 0.1490 0.4951 1
O O11 4 0.4235 0.2606 0.1357 1
O O12 4 0.4235 0.4016 0.9038 1
O O13 4 0.4969 0.2533 0.7894 1
O O14 2 0.2814 0.5000 0.5359 1
O O15 2 0.2820 0.5000 0.1601 1
O O16 2 0.3253 0.0000 0.1953 1
] | 1.024 | 0.097 | 0.3192 | 0.0907 |
MP | Nb4Ag2O11 | data_[Nb24Ag12O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.3010]
_cell_length_b [6.3010]
_cell_length_c [37.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Nb4Ag2O11]
_chemical_formula_sum '[Nb24 Ag12 O66]'
_cell_volume [1292.1018]
_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
[
Nb Nb0 18 0.0000 0.3639 0.7500 1
Nb Nb1 6 0.0000 0.0000 0.0000 1
Ag Ag2 12 0.0000 0.0000 0.1715 1
O O3 36 0.0327 0.2760 0.0310 1
O O4 18 0.0000 0.2487 0.2500 1
O O5 12 0.0000 0.0000 0.0935 1
] | 2.084 | 0.033 | 0.4643 | 0.0392 |
MP | Ba2ZrO4 | data_[Ba4Zr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2491]
_cell_length_b [4.2491]
_cell_length_c [13.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2ZrO4]
_chemical_formula_sum '[Ba4 Zr2 O8]'
_cell_volume [245.9560]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3530 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1575 1
O O3 4 0.0000 0.5000 0.0000 1
] | 2.979 | 0.0 | 0.5466 | 0.0 |
MP | Cu(NCl2)2 | data_[Cu4N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.4201]
_cell_length_b [7.6315]
_cell_length_c [7.6159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cu(NCl2)2]
_chemical_formula_sum '[Cu4 N8 Cl16]'
_cell_volume [838.1126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
N N1 8 0.1442 0.0000 0.5000 1
Cl Cl2 8 0.0000 0.1992 0.1996 1
Cl Cl3 8 0.1488 0.0000 0.0000 1
] | 0.005 | 1.438 | 0.0061 | 0.5553 |
MP | Ba3Si2(B3O8)2 | data_[Ba3Si2B6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0836]
_cell_length_b [7.6819]
_cell_length_c [8.6301]
_cell_angle_alpha [77.1810]
_cell_angle_beta [77.7018]
_cell_angle_gamma [87.2932]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3Si2(B3O8)2]
_chemical_formula_sum '[Ba3 Si2 B6 O16]'
_cell_volume [321.0793]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3814 0.4203 0.7651 1
Ba Ba1 1 0.5000 0.0000 0.5000 1
Si Si2 2 0.2404 0.8261 0.9400 1
B B3 2 0.0219 0.9095 0.2463 1
B B4 2 0.0311 0.6971 0.5242 1
B B5 2 0.1836 0.2391 0.2039 1
O O6 2 0.0021 0.2941 0.0852 1
O O7 2 0.0946 0.2264 0.6050 1
O O8 2 0.1363 0.0547 0.2937 1
O O9 2 0.1451 0.3580 0.3221 1
O O10 2 0.2146 0.8219 0.1331 1
O O11 2 0.2210 0.0271 0.8270 1
O O12 2 0.2987 0.6756 0.5059 1
O O13 2 0.4718 0.2734 0.1111 1
] | 5.403 | 0.0 | 0.6926 | 0.0 |
MP | P2Pb3O8 | data_[P8Pb12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0132]
_cell_length_b [5.9519]
_cell_length_c [9.4919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2Pb3O8]
_chemical_formula_sum '[P8 Pb12 O32]'
_cell_volume [774.8319]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0993 0.2493 0.4449 1
Pb Pb1 8 0.1789 0.1758 0.1519 1
Pb Pb2 4 0.0000 0.2982 0.7500 1
O O3 8 0.0129 0.2730 0.0772 1
O O4 8 0.1285 0.0344 0.3668 1
O O5 8 0.1415 0.2187 0.6102 1
O O6 8 0.1423 0.4596 0.3834 1
] | 3.532 | 0.004 | 0.5874 | 0.0073 |
MP | Tm2Zr2O7 | data_[Tm16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5058]
_cell_length_b [10.5058]
_cell_length_c [10.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2Zr2O7]
_chemical_formula_sum '[Tm16 Zr16 O56]'
_cell_volume [1159.5490]
_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
[
Tm Tm0 16 0.1250 0.1250 0.6250 1
Zr Zr1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2189 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.394 | 0.101 | 0.4956 | 0.0936 |
MP | Li6PBrO5 | data_[Li24P4Br4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.4008]
_cell_length_b [8.4008]
_cell_length_c [8.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li6PBrO5]
_chemical_formula_sum '[Li24 P4 Br4 O20]'
_cell_volume [592.8649]
_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 24 0.0181 0.2500 0.2500 1
P P1 4 0.0000 0.0000 0.5000 1
Br Br2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1074 0.1074 0.6074 1
O O4 4 0.2500 0.2500 0.2500 1
] | 5.109 | 0.0 | 0.6785 | 0.0 |
MP | Se5SO3F | data_[Se40S8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
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 [P2_12_12_1]
_cell_length_a [8.8627]
_cell_length_b [13.6074]
_cell_length_c [15.5158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Se5SO3F]
_chemical_formula_sum '[Se40 S8 O24 F8]'
_cell_volume [1871.1747]
_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
[
Se Se0 4 0.0308 0.1195 0.4984 1
Se Se1 4 0.0638 0.8005 0.4310 1
Se Se2 4 0.0863 0.1404 0.2636 1
Se Se3 4 0.1278 0.6356 0.1378 1
Se Se4 4 0.1431 0.0005 0.8937 1
Se Se5 4 0.1607 0.3882 0.0304 1
Se Se6 4 0.1771 0.9828 0.2704 1
Se Se7 4 0.2229 0.4673 0.1568 1
Se Se8 4 0.2400 0.8384 0.9455 1
Se Se9 4 0.2491 0.1130 0.0014 1
S S10 4 0.0227 0.2808 0.7742 1
S S11 4 0.1045 0.4193 0.4138 1
O O12 4 0.0159 0.3616 0.3536 1
O O13 4 0.0170 0.3188 0.6860 1
O O14 4 0.0385 0.5129 0.4395 1
O O15 4 0.1218 0.7621 0.6845 1
O O16 4 0.1413 0.3225 0.8268 1
O O17 4 0.1744 0.3637 0.4841 1
F F18 4 0.0852 0.1658 0.7587 1
F F19 4 0.2485 0.5465 0.8574 1
] | 1.459 | 0.0 | 0.388 | 0.0 |
MP | Cs2ScCuF6 | data_[Cs8Sc4Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8674]
_cell_length_b [8.8674]
_cell_length_c [8.8674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScCuF6]
_chemical_formula_sum '[Cs8 Sc4 Cu4 F24]'
_cell_volume [697.2482]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2320 1
] | 1.831 | 0.085 | 0.4358 | 0.082 |
MP | Nd3HoZr4O14 | data_[Nd9Ho3Zr12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5888]
_cell_length_b [7.5888]
_cell_length_c [18.5681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd3HoZr4O14]
_chemical_formula_sum '[Nd9 Ho3 Zr12 O42]'
_cell_volume [926.0849]
_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
[
Nd Nd0 9 0.0000 0.5000 0.0000 1
Ho Ho1 3 -0.0000 -0.0000 0.5000 1
Zr Zr2 9 0.0000 0.5000 0.5000 1
Zr Zr3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0491 0.5245 0.8615 1
O O5 18 0.0510 0.5255 0.6123 1
O O6 6 0.0000 0.0000 0.3795 1
] | 3.239 | 0.02 | 0.5665 | 0.0264 |
MP | ScSnAu | data_[Sc4Sn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5218]
_cell_length_b [6.5218]
_cell_length_c [6.5218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScSnAu]
_chemical_formula_sum '[Sc4 Sn4 Au4]'
_cell_volume [277.3972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.2500 0.2500 0.7500 1
] | 0.122 | 0.0 | 0.0749 | 0.0 |
MP | AgAsF6 | data_[Ag4As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4527]
_cell_length_b [8.4527]
_cell_length_c [8.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AgAsF6]
_chemical_formula_sum '[Ag4 As4 F24]'
_cell_volume [603.9327]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2106 1
] | 1.681 | 0.0 | 0.4175 | 0.0 |
MP | Sr2V4Te2H2O17 | data_[Sr8V16Te8H8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
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 [C2/c]
_cell_length_a [21.3315]
_cell_length_b [5.2135]
_cell_length_c [16.5609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr2V4Te2H2O17]
_chemical_formula_sum '[Sr8 V16 Te8 H8 O68]'
_cell_volume [1616.0467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0183 0.3538 0.8820 1
V V1 8 0.1281 0.1271 0.1414 1
V V2 8 0.1758 0.1307 0.4895 1
Te Te3 8 0.1685 0.4208 0.8153 1
H H4 8 0.0409 0.1159 0.2685 1
O O5 8 0.0526 0.2801 0.0670 1
O O6 8 0.0759 0.4694 0.2814 1
O O7 8 0.1045 0.1529 0.6753 1
O O8 8 0.1132 0.3368 0.4795 1
O O9 8 0.1369 0.1014 0.9085 1
O O10 8 0.1841 0.0585 0.0922 1
O O11 8 0.1841 0.3154 0.2422 1
O O12 8 0.2166 0.3487 0.4277 1
O O13 4 0.0000 0.0011 0.7500 1
] | 2.609 | 0.0 | 0.5154 | 0.0 |
MP | Zr3N4 | data_[Zr12N16]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9046]
_cell_length_b [3.3017]
_cell_length_c [10.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3N4]
_chemical_formula_sum '[Zr12 N16]'
_cell_volume [356.4737]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0697 0.2500 0.8754 1
Zr Zr1 4 0.1071 0.2500 0.4066 1
Zr Zr2 4 0.2295 0.2500 0.1469 1
N N3 4 0.0063 0.2500 0.2255 1
N N4 4 0.1028 0.7500 0.5287 1
N N5 4 0.1431 0.7500 0.0180 1
N N6 4 0.2369 0.7500 0.2854 1
] | 0.97 | 0.0 | 0.3094 | 0.0 |
MP | BeO | data_[Be4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6492]
_cell_length_b [3.6492]
_cell_length_c [3.6492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be4 O4]'
_cell_volume [48.5969]
_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
O O1 4 0.0000 0.0000 0.5000 1
] | 8.168 | 0.481 | 0.7978 | 0.2883 |
MP | Sr7SiB3NO13 | data_[Sr14Si2B6N2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0451]
_cell_length_b [10.8028]
_cell_length_c [10.8435]
_cell_angle_alpha [60.1997]
_cell_angle_beta [89.4965]
_cell_angle_gamma [89.7225]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr7SiB3NO13]
_chemical_formula_sum '[Sr14 Si2 B6 N2 O26]'
_cell_volume [716.1088]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0108 0.6674 0.6668 1
Sr Sr1 1 0.1489 0.4892 0.4694 1
Sr Sr2 1 0.1491 0.0410 0.4926 1
Sr Sr3 1 0.1510 0.4704 0.0410 1
Sr Sr4 1 0.3346 0.8748 0.8662 1
Sr Sr5 1 0.3360 0.2613 0.8683 1
Sr Sr6 1 0.3408 0.8671 0.2617 1
Sr Sr7 1 0.5135 0.3336 0.3330 1
Sr Sr8 1 0.6490 0.5099 0.5337 1
Sr Sr9 1 0.6497 0.9563 0.5076 1
Sr Sr10 1 0.6502 0.5318 0.9577 1
Sr Sr11 1 0.8119 0.1309 0.7285 1
Sr Sr12 1 0.8252 0.7288 0.1399 1
Sr Sr13 1 0.8364 0.1371 0.1336 1
Si Si14 1 0.4236 0.6659 0.6686 1
Si Si15 1 0.9242 0.3339 0.3328 1
B B16 1 0.3542 0.1836 0.6319 1
B B17 1 0.3568 0.6354 0.1817 1
B B18 1 0.3593 0.1817 0.1845 1
B B19 1 0.8578 0.8206 0.8181 1
B B20 1 0.8606 0.3621 0.8213 1
B B21 1 0.8633 0.8169 0.3637 1
N N22 1 0.0651 0.0003 0.9968 1
N N23 1 0.4669 0.0003 0.9937 1
O O24 1 0.1586 0.3352 0.3321 1
O O25 1 0.1806 0.1231 0.6911 1
O O26 1 0.1867 0.7012 0.1794 1
O O27 1 0.1950 0.1730 0.1198 1
O O28 1 0.3428 0.8155 0.6555 1
O O29 1 0.3438 0.5297 0.8175 1
O O30 1 0.3443 0.6518 0.5333 1
O O31 1 0.4072 0.3172 0.6101 1
O O32 1 0.4088 0.0735 0.3192 1
O O33 1 0.4092 0.6113 0.0715 1
O O34 1 0.4771 0.3008 0.1141 1
O O35 1 0.4784 0.5910 0.2979 1
O O36 1 0.4804 0.1111 0.5893 1
O O37 1 0.6581 0.6659 0.6678 1
O O38 1 0.7030 0.2768 0.8430 1
O O39 1 0.7038 0.8435 0.8849 1
O O40 1 0.7069 0.8835 0.2792 1
O O41 1 0.8380 0.3498 0.4662 1
O O42 1 0.8408 0.4671 0.1836 1
O O43 1 0.8434 0.1836 0.3482 1
O O44 1 0.9027 0.9203 0.6785 1
O O45 1 0.9077 0.6778 0.3997 1
O O46 1 0.9119 0.3957 0.9249 1
O O47 1 0.9674 0.4146 0.6970 1
O O48 1 0.9675 0.6978 0.8902 1
O O49 1 0.9745 0.8889 0.4131 1
] | 0.624 | 0.146 | 0.2366 | 0.1236 |
MP | CdSe2 | data_[Cd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.7469]
_cell_length_b [6.7469]
_cell_length_c [6.7469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CdSe2]
_chemical_formula_sum '[Cd4 Se8]'
_cell_volume [307.1257]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1025 0.6025 0.8975 1
] | 0.614 | 0.0 | 0.2342 | 0.0 |
MP | RbFeP2O7 | data_[Rb4Fe4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6300]
_cell_length_b [10.1581]
_cell_length_c [8.4130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbFeP2O7]
_chemical_formula_sum '[Rb4 Fe4 P8 O28]'
_cell_volume [627.0823]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1869 0.6867 0.0518 1
Fe Fe1 4 0.2385 0.1005 0.2585 1
P P2 4 0.1303 0.0958 0.8308 1
P P3 4 0.4317 0.1313 0.6862 1
O O4 4 0.0087 0.0017 0.2722 1
O O5 4 0.0852 0.2352 0.7601 1
O O6 4 0.1511 0.0875 0.0143 1
O O7 4 0.3217 0.1040 0.5090 1
O O8 4 0.3256 0.0533 0.8027 1
O O9 4 0.3762 0.5728 0.7677 1
O O10 4 0.4422 0.2229 0.2376 1
] | 2.501 | 0.0 | 0.5057 | 0.0 |
MP | K2S2NO7 | data_[K4S4N2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2844]
_cell_length_b [7.4506]
_cell_length_c [7.7988]
_cell_angle_alpha [67.7949]
_cell_angle_beta [81.1949]
_cell_angle_gamma [82.1097]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2S2NO7]
_chemical_formula_sum '[K4 S4 N2 O14]'
_cell_volume [385.7978]
_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 0.1921 0.7218 0.0765 1
K K1 2 0.3077 0.1496 0.3395 1
S S2 2 0.1839 0.6902 0.6254 1
S S3 2 0.3566 0.2611 0.8281 1
N N4 2 0.3402 0.4753 0.6103 1
O O5 2 0.0396 0.6072 0.7788 1
O O6 2 0.1160 0.7793 0.4431 1
O O7 2 0.1795 0.1727 0.8753 1
O O8 2 0.3051 0.8061 0.6673 1
O O9 2 0.3557 0.4445 0.4600 1
O O10 2 0.3958 0.3484 0.9565 1
O O11 2 0.4874 0.8566 0.2277 1
] | 1.961 | 0.208 | 0.4508 | 0.1606 |
MP | Y3Ge6N11 | data_[Y6Ge12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.3696]
_cell_length_b [10.3696]
_cell_length_c [5.1653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Y3Ge6N11]
_chemical_formula_sum '[Y6 Ge12 N22]'
_cell_volume [555.4156]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1833 0.3167 0.9681 1
Y Y1 2 0.0000 0.0000 0.9653 1
Ge Ge2 8 0.0812 0.7941 0.5282 1
Ge Ge3 4 0.1212 0.6212 0.0465 1
N N4 8 0.0778 0.1834 0.6752 1
N N5 8 0.0871 0.7885 0.1689 1
N N6 4 0.1531 0.6531 0.6957 1
N N7 2 0.0000 0.5000 0.0937 1
] | 2.673 | 0.041 | 0.5211 | 0.0465 |
MP | Cs2CaV2O7 | data_[Cs8Ca4V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7474]
_cell_length_b [6.1859]
_cell_length_c [15.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2CaV2O7]
_chemical_formula_sum '[Cs8 Ca4 V8 O28]'
_cell_volume [932.7225]
_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 0.0334 0.7279 0.6719 1
Cs Cs1 4 0.4852 0.7329 0.8503 1
Ca Ca2 4 0.2363 0.7440 0.4854 1
V V3 4 0.1713 0.2289 0.6219 1
V V4 4 0.3346 0.2383 0.8678 1
O O5 4 0.0057 0.2199 0.6140 1
O O6 4 0.1883 0.0707 0.0531 1
O O7 4 0.2217 0.5191 0.0981 1
O O8 4 0.2533 0.5000 0.3711 1
O O9 4 0.2747 0.0458 0.4075 1
O O10 4 0.2962 0.1969 0.2444 1
O O11 4 0.4868 0.7150 0.5721 1
] | 3.402 | 0.0 | 0.5783 | 0.0 |
MP | Li8CeO6 | data_[Li24Ce3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6561]
_cell_length_b [5.6561]
_cell_length_c [16.2235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8CeO6]
_chemical_formula_sum '[Li24 Ce3 O18]'
_cell_volume [449.4747]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0194 0.3122 0.2098 1
Li Li1 6 0.0000 0.0000 0.3535 1
Ce Ce2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0078 0.3560 0.7517 1
] | 2.516 | 0.002 | 0.507 | 0.0042 |
MP | CaTlHg2 | data_[Ca2Tl2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.5915]
_cell_length_b [13.2641]
_cell_length_c [17.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaTlHg2]
_chemical_formula_sum '[Ca2 Tl2 Hg4]'
_cell_volume [2970.0663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.0000 1
Hg Hg2 4 0.0000 0.2533 0.0000 1
] | 0.001 | 1.134 | 0.0017 | 0.4879 |
MP | MnBiO3 | data_[Mn8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8166]
_cell_length_b [5.5782]
_cell_length_c [10.0222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnBiO3]
_chemical_formula_sum '[Mn8 Bi8 O24]'
_cell_volume [510.9941]
_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
[
Mn Mn0 4 0.2533 0.0240 0.7418 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
Bi Bi3 4 0.1126 0.0310 0.3758 1
Bi Bi4 4 0.3772 0.0215 0.1414 1
O O5 4 0.1014 0.6690 0.1038 1
O O6 4 0.1317 0.0639 0.8915 1
O O7 4 0.1445 0.1730 0.1642 1
O O8 4 0.3354 0.0610 0.5582 1
O O9 4 0.3904 0.7366 0.3275 1
O O10 4 0.4206 0.2469 0.3410 1
] | 1.901 | 0.026 | 0.444 | 0.0325 |
MP | Fe3C10SeO10 | data_[Fe12C40Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8805]
_cell_length_b [10.3445]
_cell_length_c [17.7399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3C10SeO10]
_chemical_formula_sum '[Fe12 C40 Se4 O40]'
_cell_volume [1507.2001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1027 0.2336 0.0983 1
Fe Fe1 4 0.2879 0.2463 0.0124 1
Fe Fe2 4 0.4073 0.1780 0.6669 1
C C3 4 0.0099 0.6811 0.8523 1
C C4 4 0.0574 0.7110 0.4987 1
C C5 4 0.0693 0.0830 0.1392 1
C C6 4 0.1546 0.2063 0.4114 1
Se Se7 4 0.1943 0.0708 0.5627 1
C C8 4 0.3088 0.0869 0.9783 1
C C9 4 0.3281 0.1461 0.1193 1
C C10 4 0.3494 0.1471 0.7510 1
C C11 4 0.4165 0.7307 0.2740 1
C C12 4 0.4702 0.5377 0.8300 1
C C13 4 0.4749 0.1930 0.5123 1
O O14 4 0.0465 0.5132 0.6659 1
O O15 4 0.0730 0.1759 0.3458 1
O O16 4 0.0894 0.6283 0.8234 1
O O17 4 0.1674 0.6982 0.5599 1
O O18 4 0.3023 0.6715 0.2366 1
O O19 4 0.3176 0.5168 0.4562 1
O O20 4 0.3176 0.1279 0.8076 1
O O21 4 0.3752 0.0376 0.1402 1
O O22 4 0.3909 0.0529 0.3257 1
O O23 4 0.4042 0.6554 0.9904 1
] | 2.322 | 0.692 | 0.4886 | 0.3642 |
MP | LiVP2O7 | data_[Li4V4P8O28]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9832]
_cell_length_b [8.4593]
_cell_length_c [6.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiVP2O7]
_chemical_formula_sum '[Li4 V4 P8 O28]'
_cell_volume [506.1322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3285 0.0000 1
V V1 4 0.0000 0.1883 0.5000 1
P P2 4 0.1963 0.0000 0.9465 1
P P3 4 0.2216 0.5000 0.5480 1
O O4 8 0.1042 0.1511 0.8355 1
O O5 8 0.1299 0.3506 0.4594 1
O O6 4 0.1416 0.0000 0.5050 1
O O7 4 0.1443 0.5000 0.0214 1
O O8 4 0.1962 0.0000 0.1870 1
] | 2.039 | 0.029 | 0.4594 | 0.0354 |
MP | Zn2Te3O8 | data_[Zn8Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8455]
_cell_length_b [5.3009]
_cell_length_c [12.0555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn2Te3O8]
_chemical_formula_sum '[Zn8 Te12 O32]'
_cell_volume [809.2362]
_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 8 0.2272 0.2212 0.3405 1
Te Te1 8 0.1380 0.2012 0.0537 1
Te Te2 4 0.0000 0.1264 0.7500 1
O O3 8 0.0814 0.0931 0.3557 1
O O4 8 0.1143 0.1014 0.6422 1
O O5 8 0.1955 0.3909 0.1851 1
O O6 8 0.2334 0.4801 0.9600 1
] | 3.296 | 0.0 | 0.5707 | 0.0 |
MP | LiBiCSO7 | data_[Li2Bi2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [5.4450]
_cell_length_b [6.9721]
_cell_length_c [9.2096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiBiCSO7]
_chemical_formula_sum '[Li2 Bi2 C2 S2 O14]'
_cell_volume [349.5902]
_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 0.2687 0.0003 0.1748 1
Bi Bi1 2 0.2230 0.7532 0.6470 1
C C2 2 0.2795 0.7346 0.9353 1
S S3 2 0.2751 0.2597 0.5930 1
O O4 2 0.0600 0.7371 0.8666 1
O O5 2 0.1214 0.4226 0.6476 1
O O6 2 0.2045 0.0881 0.6793 1
O O7 2 0.2151 0.2295 0.4335 1
O O8 2 0.3071 0.7745 0.0656 1
O O9 2 0.4612 0.8041 0.3926 1
O O10 2 0.4654 0.6941 0.8467 1
] | 3.754 | 0.07 | 0.6022 | 0.0706 |
MP | BaCaMg14O16 | data_[Ba1Ca1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.5290]
_cell_length_b [8.7464]
_cell_length_c [8.9721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [BaCaMg14O16]
_chemical_formula_sum '[Ba1 Ca1 Mg14 O16]'
_cell_volume [355.4072]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2611 0.2443 1
Mg Mg3 2 0.5000 0.0000 0.2402 1
Mg Mg4 2 0.5000 0.2579 0.0000 1
Mg Mg5 2 0.5000 0.2644 0.5000 1
Mg Mg6 2 0.5000 0.5000 0.2486 1
Mg Mg7 1 0.0000 0.5000 0.0000 1
Mg Mg8 1 0.0000 0.5000 0.5000 1
O O9 4 0.5000 0.2513 0.2494 1
O O10 2 0.0000 0.0000 0.2335 1
O O11 2 0.0000 0.2669 0.0000 1
O O12 2 0.0000 0.2817 0.5000 1
O O13 2 0.0000 0.5000 0.2444 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.596 | 0.225 | 0.2298 | 0.17 |
MP | Y2CdS4 | data_[Y16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3140]
_cell_length_b [11.3140]
_cell_length_c [11.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2CdS4]
_chemical_formula_sum '[Y16 Cd8 S32]'
_cell_volume [1448.2597]
_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
[
Y Y0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1177 0.1177 0.3823 1
] | 1.111 | 0.0 | 0.3344 | 0.0 |
MP | Na3H5(CO2)4 | data_[Na3H5C4O8]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5725]
_cell_length_b [8.5552]
_cell_length_c [8.6844]
_cell_angle_alpha [66.3434]
_cell_angle_beta [86.8374]
_cell_angle_gamma [79.6879]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3H5(CO2)4]
_chemical_formula_sum '[Na3 H5 C4 O8]'
_cell_volume [239.1523]
_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 2 0.2843 0.4631 0.8328 1
Na Na1 1 0.0000 0.0000 0.0000 1
H H2 2 0.0824 0.1610 0.6164 1
H H3 2 0.4371 0.1376 0.3438 1
H H4 1 0.5000 0.5000 0.5000 1
C C5 2 0.1111 0.7260 0.3757 1
C C6 2 0.3889 0.1940 0.2043 1
O O7 2 0.1375 0.7061 0.2402 1
O O8 2 0.2890 0.3573 0.1344 1
O O9 2 0.2949 0.6237 0.5139 1
O O10 2 0.4403 0.0898 0.1323 1
] | 4.476 | 0.108 | 0.6455 | 0.0985 |
MP | YCuS2 | data_[Y4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.9617]
_cell_length_b [6.2646]
_cell_length_c [13.4843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [YCuS2]
_chemical_formula_sum '[Y4 Cu4 S8]'
_cell_volume [334.6573]
_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 0.2462 0.7501 0.6335 1
Cu Cu1 4 0.2435 0.1242 0.4554 1
S S2 4 0.2455 0.5025 0.4605 1
S S3 4 0.2465 0.9917 0.2964 1
] | 1.791 | 0.0 | 0.4311 | 0.0 |
MP | Na2UP2O9 | data_[Na8U4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4290]
_cell_length_b [8.2803]
_cell_length_c [7.0498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2UP2O9]
_chemical_formula_sum '[Na8 U4 P8 O36]'
_cell_volume [783.9014]
_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 0.0277 0.9788 0.5077 1
Na Na1 4 0.1637 0.7322 0.2371 1
U U2 4 0.1985 0.2481 0.2441 1
P P3 4 0.0787 0.6537 0.7432 1
P P4 4 0.0984 0.2883 0.7438 1
O O5 4 0.0116 0.1713 0.7450 1
O O6 4 0.0202 0.2540 0.2482 1
O O7 4 0.0459 0.4665 0.7340 1
O O8 4 0.1426 0.7006 0.5701 1
O O9 4 0.1464 0.6842 0.9145 1
O O10 4 0.1624 0.2814 0.9239 1
O O11 4 0.1643 0.2706 0.5667 1
O O12 4 0.1713 0.0314 0.2450 1
O O13 4 0.2246 0.4628 0.2486 1
] | 2.247 | 0.0 | 0.4812 | 0.0 |
MP | V2Zn3H2O11 | data_[V4Zn6H4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.6330]
_cell_length_b [6.1047]
_cell_length_c [7.2090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V2Zn3H2O11]
_chemical_formula_sum '[V4 Zn6 H4 O22]'
_cell_volume [467.9452]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.9998 0.2500 1
Zn Zn1 4 0.2498 0.7490 0.5006 1
Zn Zn2 2 0.0000 0.4992 0.5000 1
H H3 4 0.1661 0.4977 0.2341 1
O O4 4 0.0764 0.7678 0.6687 1
O O5 4 0.0774 0.2320 0.6698 1
O O6 4 0.1537 0.9983 0.3323 1
O O7 4 0.1664 0.4987 0.3724 1
O O8 4 0.1874 0.5597 0.9984 1
O O9 2 0.0000 0.9990 0.0000 1
] | 0.029 | 0.264 | 0.0246 | 0.1907 |
MP | Te7IrBr7 | data_[Te14Ir2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8995]
_cell_length_b [10.4916]
_cell_length_c [12.0704]
_cell_angle_alpha [94.4476]
_cell_angle_beta [113.2466]
_cell_angle_gamma [112.1366]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te7IrBr7]
_chemical_formula_sum '[Te14 Ir2 Br14]'
_cell_volume [1028.5579]
_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
[
Te Te0 2 0.0653 0.7581 0.7276 1
Te Te1 2 0.0685 0.3427 0.0258 1
Te Te2 2 0.0773 0.9493 0.2886 1
Te Te3 2 0.2097 0.0469 0.0308 1
Te Te4 2 0.2265 0.2802 0.8914 1
Te Te5 2 0.2420 0.8413 0.1856 1
Te Te6 2 0.3801 0.3342 0.3397 1
Ir Ir7 2 0.0830 0.1498 0.1596 1
Br Br8 2 0.1110 0.5266 0.3154 1
Br Br9 2 0.1404 0.2672 0.5048 1
Br Br10 2 0.2754 0.0366 0.7375 1
Br Br11 2 0.2952 0.7381 0.9629 1
Br Br12 2 0.4093 0.6940 0.7205 1
Br Br13 2 0.4188 0.5454 0.2085 1
Br Br14 2 0.4357 0.1463 0.4775 1
] | 1.307 | 0.049 | 0.3658 | 0.0535 |
MP | Te3(PdBr)4 | data_[Te6Pd8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6270]
_cell_length_b [8.7193]
_cell_length_c [9.0068]
_cell_angle_alpha [72.7781]
_cell_angle_beta [81.9442]
_cell_angle_gamma [88.7830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te3(PdBr)4]
_chemical_formula_sum '[Te6 Pd8 Br8]'
_cell_volume [640.6029]
_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
[
Te Te0 2 0.1527 0.2798 0.0289 1
Te Te1 2 0.1933 0.4763 0.2909 1
Te Te2 2 0.3854 0.1468 0.3018 1
Pd Pd3 2 0.0783 0.1849 0.3365 1
Pd Pd4 2 0.2156 0.5769 0.9909 1
Pd Pd5 2 0.4440 0.2127 0.0039 1
Pd Pd6 2 0.4852 0.4231 0.2963 1
Br Br7 2 0.0235 0.1044 0.6420 1
Br Br8 2 0.2211 0.6571 0.6877 1
Br Br9 2 0.2687 0.8647 0.9893 1
Br Br10 2 0.4605 0.2883 0.7035 1
] | 0.77 | 0.0 | 0.2696 | 0.0 |
MP | Pr2S3O20 | data_[Pr8S12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1491]
_cell_length_b [6.7737]
_cell_length_c [18.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr2S3O20]
_chemical_formula_sum '[Pr8 S12 O80]'
_cell_volume [1616.0891]
_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
[
Pr Pr0 8 0.1736 0.0202 0.3838 1
S S1 8 0.1967 0.0294 0.0892 1
S S2 4 0.0000 0.3255 0.2500 1
O O3 8 0.0078 0.1634 0.8766 1
O O4 8 0.0464 0.4535 0.1950 1
O O5 8 0.0568 0.3035 0.4628 1
O O6 8 0.0792 0.1990 0.2903 1
O O7 8 0.0973 0.4292 0.5051 1
O O8 8 0.1148 0.0481 0.1388 1
O O9 8 0.1568 0.0698 0.0109 1
O O10 8 0.2091 0.4569 0.2080 1
O O11 8 0.2232 0.3214 0.8861 1
O O12 8 0.2434 0.1707 0.5920 1
] | 0.622 | 0.716 | 0.2361 | 0.3719 |
MP | La2Ti2SiO9 | data_[La8Ti8Si4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1084]
_cell_length_b [5.7896]
_cell_length_c [7.7381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Ti2SiO9]
_chemical_formula_sum '[La8 Ti8 Si4 O36]'
_cell_volume [714.4534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1061 0.0000 0.6942 1
La La1 4 0.2117 0.0000 0.3067 1
Ti Ti2 4 0.0000 0.2407 0.0000 1
Ti Ti3 4 0.0812 0.5000 0.4471 1
Si Si4 4 0.1625 0.5000 0.9800 1
O O5 8 0.1173 0.2569 0.0129 1
O O6 8 0.1610 0.2601 0.4827 1
O O7 4 0.0000 0.2771 0.5000 1
O O8 4 0.0244 0.0000 0.1780 1
O O9 4 0.0279 0.5000 0.1865 1
O O10 4 0.1553 0.5000 0.7647 1
O O11 4 0.2443 0.0000 0.8664 1
] | 2.602 | 0.004 | 0.5148 | 0.0073 |
MP | Li4CoO4 | data_[Li32Co8O32]
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
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.2112]
_cell_length_b [5.2585]
_cell_length_c [15.9898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4CoO4]
_chemical_formula_sum '[Li32 Co8 O32]'
_cell_volume [774.0376]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0190 0.3330 0.4481 1
Li Li1 2 0.0547 0.2022 0.2583 1
Li Li2 2 0.1427 0.1405 0.0055 1
Li Li3 2 0.1609 0.3523 0.8290 1
Li Li4 2 0.1939 0.1634 0.6487 1
Li Li5 2 0.2988 0.3085 0.1401 1
Li Li6 2 0.3176 0.1331 0.3246 1
Li Li7 2 0.3235 0.3625 0.4975 1
Li Li8 2 0.4179 0.3547 0.7540 1
Li Li9 2 0.4529 0.1835 0.9453 1
Li Li10 2 0.6127 0.1154 0.2571 1
Li Li11 2 0.6401 0.3771 0.0870 1
Li Li12 2 0.7203 0.1962 0.5165 1
Li Li13 2 0.7513 0.3001 0.7153 1
Li Li14 2 0.8063 0.3582 0.3384 1
Li Li15 2 0.8480 0.0954 0.1486 1
Co Co16 2 0.0312 0.4430 0.1233 1
Co Co17 2 0.4637 0.0998 0.6165 1
Co Co18 2 0.5355 0.4013 0.3792 1
Co Co19 2 0.9350 0.0897 0.8641 1
O O20 2 0.0555 0.0982 0.1268 1
O O21 2 0.1262 0.0248 0.3593 1
O O22 2 0.1369 0.4683 0.5353 1
O O23 2 0.1519 0.4741 0.7127 1
O O24 2 0.3436 0.0172 0.0333 1
O O25 2 0.3487 0.4735 0.8737 1
O O26 2 0.3726 0.0077 0.2100 1
O O27 2 0.4452 0.4385 0.6205 1
O O28 2 0.5187 0.0631 0.3696 1
O O29 2 0.6140 0.4946 0.9750 1
O O30 2 0.6248 0.4949 0.2843 1
O O31 2 0.6512 0.0019 0.6190 1
O O32 2 0.8403 0.0357 0.2704 1
O O33 2 0.8408 0.4948 0.1299 1
O O34 2 0.8702 0.0775 0.4507 1
O O35 2 0.9620 0.4270 0.8651 1
] | 1.015 | 0.11 | 0.3176 | 0.0999 |
MP | Na3Te(PO7)2 | data_[Na6Te2P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [8.1664]
_cell_length_b [8.1664]
_cell_length_c [10.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Na3Te(PO7)2]
_chemical_formula_sum '[Na6 Te2 P4 O28]'
_cell_volume [627.1605]
_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 6 0.0514 0.5257 0.7500 1
Te Te1 2 0.0000 0.0000 0.2500 1
P P2 4 0.3333 0.6667 0.4791 1
O O3 12 0.0182 0.2223 0.6691 1
O O4 12 0.1476 0.5048 0.0785 1
O O5 4 0.3333 0.6667 0.6186 1
] | 0.025 | 0.362 | 0.0219 | 0.2379 |
MP | CeSe2 | data_[Ce12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [18.8485]
_cell_length_b [18.8485]
_cell_length_c [7.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce12 Se24]'
_cell_volume [2339.3889]
_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
[
Ce Ce0 12 0.1551 0.4666 0.2198 1
Se Se1 6 0.0000 0.3850 0.3472 1
Se Se2 6 0.1780 0.5890 0.0000 1
Se Se3 6 0.1864 0.3728 0.0000 1
Se Se4 6 0.2575 0.7425 0.5000 1
] | 0.814 | 0.525 | 0.2789 | 0.3054 |
MP | Sr2LiTaN3F | data_[Sr16Li8Ta8N24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6655]
_cell_length_b [16.0033]
_cell_length_c [10.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sr2LiTaN3F]
_chemical_formula_sum '[Sr16 Li8 Ta8 N24 F8]'
_cell_volume [982.5468]
_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 0.2074 0.5851 0.4500 1
Sr Sr1 8 0.2181 0.7158 0.1295 1
Li Li2 8 0.2121 0.5205 0.1655 1
Ta Ta3 8 0.1653 0.6348 0.8444 1
N N4 8 0.1782 0.1128 0.6797 1
N N5 8 0.1943 0.7481 0.3822 1
N N6 8 0.2480 0.0754 0.9931 1
F F7 8 0.0378 0.0814 0.2549 1
] | 2.934 | 0.0 | 0.543 | 0.0 |
MP | Ba6Y2Co4O15 | data_[Ba12Y4Co8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0841]
_cell_length_b [6.0611]
_cell_length_c [18.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Y2Co4O15]
_chemical_formula_sum '[Ba12 Y4 Co8 O30]'
_cell_volume [907.0118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0201 0.2507 0.0885 1
Ba Ba1 4 0.4969 0.2501 0.4221 1
Ba Ba2 2 0.0000 0.2837 0.7500 1
Ba Ba3 2 0.5000 0.3263 0.7500 1
Y Y4 4 0.2464 0.2513 0.9108 1
Co Co5 4 0.2315 0.2271 0.2635 1
Co Co6 4 0.2468 0.2524 0.5627 1
O O7 4 0.0424 0.2333 0.6064 1
O O8 4 0.2357 0.4911 0.0022 1
O O9 4 0.2365 0.0130 0.4939 1
O O10 4 0.2504 0.4584 0.3353 1
O O11 4 0.2798 0.0341 0.8103 1
O O12 4 0.3017 0.3510 0.1813 1
O O13 4 0.4671 0.2460 0.5897 1
O O14 2 0.0000 0.1926 0.2500 1
] | 1.209 | 0.0 | 0.3505 | 0.0 |
MP | Ba(H2O3)2 | data_[Ba4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.5826]
_cell_length_b [9.7662]
_cell_length_c [6.4602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ba(H2O3)2]
_chemical_formula_sum '[Ba4 H16 O24]'
_cell_volume [539.0403]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.1695 0.5000 1
Ba Ba1 2 0.0000 0.8339 0.0000 1
H H2 4 0.1188 0.5038 0.2212 1
H H3 4 0.1420 0.2193 0.0466 1
H H4 4 0.2128 0.8015 0.5767 1
H H5 4 0.2427 0.5796 0.1098 1
O O6 4 0.0670 0.1202 0.9350 1
O O7 4 0.1576 0.5969 0.1994 1
O O8 4 0.1660 0.9597 0.3312 1
O O9 4 0.1909 0.7438 0.7034 1
O O10 4 0.1944 0.3085 0.1406 1
O O11 4 0.2172 0.3725 0.6077 1
] | 0.256 | 0.066 | 0.1293 | 0.0675 |
MP | KLu(MoO4)2 | data_[K4Lu4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7031]
_cell_length_b [10.2651]
_cell_length_c [7.6524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLu(MoO4)2]
_chemical_formula_sum '[K4 Lu4 Mo8 O32]'
_cell_volume [634.7610]
_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 0.1994 0.7500 1
Lu Lu1 4 0.0000 0.2284 0.2500 1
Mo Mo2 8 0.1979 0.4995 0.7376 1
O O3 8 0.0225 0.3887 0.4661 1
O O4 8 0.1246 0.0829 0.1921 1
O O5 8 0.1918 0.4208 0.9415 1
O O6 8 0.2212 0.1591 0.6177 1
] | 3.051 | 0.029 | 0.5522 | 0.0354 |
MP | Mg3(GaN2)2 | data_[Mg12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6809]
_cell_length_b [7.8677]
_cell_length_c [5.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3(GaN2)2]
_chemical_formula_sum '[Mg12 Ga8 N16]'
_cell_volume [408.2615]
_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 8 0.1123 0.1275 0.0627 1
Mg Mg1 4 0.0000 0.3665 0.7500 1
Ga Ga2 8 0.1977 0.3805 0.3776 1
N N3 8 0.1075 0.1637 0.5003 1
N N4 8 0.1550 0.4020 0.0264 1
] | 1.543 | 0.145 | 0.3995 | 0.123 |
MP | Te2W3Se4 | data_[Te2W3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3961]
_cell_length_b [3.3961]
_cell_length_c [31.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2W3Se4]
_chemical_formula_sum '[Te2 W3 Se4]'
_cell_volume [314.3768]
_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
[
Te Te0 1 0.3333 0.6667 0.5185 1
Te Te1 1 0.3333 0.6667 0.6382 1
W W2 1 0.0000 0.0000 0.1157 1
W W3 1 0.0000 0.0000 0.5783 1
W W4 1 0.3333 0.6667 0.3470 1
Se Se5 1 0.0000 0.0000 0.2944 1
Se Se6 1 0.0000 0.0000 0.3996 1
Se Se7 1 0.3333 0.6667 0.0631 1
Se Se8 1 0.3333 0.6667 0.1682 1
] | 0.147 | 0.036 | 0.0861 | 0.042 |
MP | Dy10Ti6O27 | data_[Dy20Ti12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9495]
_cell_length_b [7.2783]
_cell_length_c [12.5532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy10Ti6O27]
_chemical_formula_sum '[Dy20 Ti12 O54]'
_cell_volume [1106.6965]
_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
[
Dy Dy0 4 0.4745 0.2464 0.7314 1
Dy Dy1 4 0.4961 0.2457 0.2532 1
Dy Dy2 2 0.0184 0.0000 0.9906 1
Dy Dy3 2 0.2425 0.5000 0.2749 1
Dy Dy4 2 0.2504 0.5000 0.7677 1
Dy Dy5 2 0.2543 0.0000 0.2340 1
Dy Dy6 2 0.4801 0.0000 0.9963 1
Dy Dy7 2 0.4837 0.0000 0.5031 1
Ti Ti8 4 0.2363 0.2441 0.4941 1
Ti Ti9 4 0.2417 0.2631 0.0043 1
Ti Ti10 2 0.2522 0.0000 0.7569 1
Ti Ti11 2 0.4985 0.5000 0.5063 1
O O12 4 0.0874 0.2859 0.9426 1
O O13 4 0.0885 0.2319 0.4768 1
O O14 4 0.1829 0.2094 0.3172 1
O O15 4 0.2618 0.1817 0.8633 1
O O16 4 0.2803 0.2539 0.6602 1
O O17 4 0.2893 0.2880 0.1641 1
O O18 4 0.4185 0.2986 0.5377 1
O O19 4 0.4447 0.2787 0.0649 1
O O20 2 0.0635 0.5000 0.1867 1
O O21 2 0.0682 0.5000 0.6897 1
O O22 2 0.0940 0.0000 0.6742 1
O O23 2 0.2108 0.0000 0.0413 1
O O24 2 0.2323 0.5000 0.4569 1
O O25 2 0.2626 0.5000 0.9520 1
O O26 2 0.3031 0.0000 0.4990 1
O O27 2 0.4131 0.0000 0.7956 1
O O28 2 0.4298 0.0000 0.3151 1
O O29 2 0.4356 0.5000 0.8109 1
O O30 2 0.4407 0.5000 0.3418 1
] | 2.597 | 0.096 | 0.5144 | 0.09 |
MP | Li8CoO6 | data_[Li16Co2O12]
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
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.5561]
_cell_length_b [5.5561]
_cell_length_c [10.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8CoO6]
_chemical_formula_sum '[Li16 Co2 O12]'
_cell_volume [291.3414]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.3125 0.2677 1
Li Li1 6 0.0000 0.3886 0.6274 1
Li Li2 4 0.3333 0.6667 0.9070 1
Co Co3 2 0.0000 0.0000 0.4960 1
O O4 6 0.0000 0.3095 0.4492 1
O O5 4 0.3333 0.6667 0.7168 1
O O6 2 0.0000 0.0000 0.1655 1
] | 1.074 | 0.008 | 0.328 | 0.0128 |
MP | LuTa7O19 | data_[Lu2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2481]
_cell_length_b [6.2481]
_cell_length_c [20.0397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [LuTa7O19]
_chemical_formula_sum '[Lu2 Ta14 O38]'
_cell_volume [677.5045]
_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 0.6667 0.3333 0.0000 1
Ta Ta1 12 0.3338 0.0275 0.6552 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0860 0.4189 0.1531 1
O O4 12 0.2933 0.0532 0.5549 1
O O5 6 0.3763 0.0831 0.7500 1
O O6 4 0.0000 0.0000 0.1659 1
O O7 4 0.6667 0.3333 0.1305 1
] | 3.188 | 0.029 | 0.5627 | 0.0354 |
MP | Li4Mn3Ni3(SnO8)2 | data_[Li8Mn6Ni6Sn4O32]
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
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3188]
_cell_length_b [5.8102]
_cell_length_c [9.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Ni3(SnO8)2]
_chemical_formula_sum '[Li8 Mn6 Ni6 Sn4 O32]'
_cell_volume [578.7617]
_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 0.0027 0.0000 0.0069 1
Li Li1 2 0.1684 0.5000 0.6088 1
Li Li2 2 0.3383 0.0000 0.1094 1
Li Li3 2 0.4976 0.5000 0.5043 1
Mn Mn4 4 0.4149 0.2465 0.7848 1
Mn Mn5 2 0.3301 0.5000 0.2833 1
Ni Ni6 4 0.0845 0.2532 0.2857 1
Ni Ni7 2 0.1695 0.0000 0.7848 1
Sn Sn8 2 0.1650 0.5000 0.0097 1
Sn Sn9 2 0.3281 0.0000 0.5068 1
O O10 4 0.0747 0.2418 0.9008 1
O O11 4 0.2503 0.2779 0.1606 1
O O12 4 0.2653 0.2311 0.6616 1
O O13 4 0.4120 0.2624 0.3994 1
O O14 2 0.0206 0.5000 0.1676 1
O O15 2 0.1518 0.0000 0.3999 1
O O16 2 0.1688 0.5000 0.3842 1
O O17 2 0.3409 0.5000 0.8946 1
O O18 2 0.3450 0.0000 0.8905 1
O O19 2 0.4836 0.0000 0.6692 1
O O20 2 0.4904 0.5000 0.6910 1
O O21 2 0.4975 0.5000 0.1951 1
] | 0.019 | 0.019 | 0.0176 | 0.0254 |
MP | Li2P4WO13 | data_[Li4P8W2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1853]
_cell_length_b [8.0588]
_cell_length_c [13.6782]
_cell_angle_alpha [78.0733]
_cell_angle_beta [83.9349]
_cell_angle_gamma [79.9953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2P4WO13]
_chemical_formula_sum '[Li4 P8 W2 O26]'
_cell_volume [549.2871]
_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 0.0694 0.3172 0.5106 1
Li Li1 2 0.3766 0.3286 0.9822 1
P P2 2 0.0098 0.9036 0.6439 1
P P3 2 0.1192 0.7953 0.1338 1
P P4 2 0.3060 0.6619 0.8010 1
P P5 2 0.3359 0.5718 0.3194 1
W W6 2 0.4450 0.0532 0.7589 1
O O7 2 0.0493 0.7512 0.7466 1
O O8 2 0.0898 0.8209 0.5557 1
O O9 2 0.1296 0.6462 0.2374 1
O O10 2 0.1626 0.0445 0.6582 1
O O11 2 0.1825 0.1437 0.8694 1
O O12 2 0.1937 0.5240 0.4190 1
O O13 2 0.2441 0.7149 0.0481 1
O O14 2 0.2495 0.5195 0.8831 1
O O15 2 0.2500 0.9410 0.1537 1
O O16 2 0.2889 0.0319 0.3455 1
O O17 2 0.4350 0.8020 0.8303 1
O O18 2 0.4687 0.3026 0.6870 1
O O19 2 0.4946 0.3996 0.2888 1
] | 3.014 | 0.05 | 0.5493 | 0.0544 |
MP | SiO2 | data_[Si40O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.8153]
_cell_length_b [26.0375]
_cell_length_c [8.4768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si40 O80]'
_cell_volume [2166.3815]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.2067 0.3594 0.5619 1
Si Si1 8 0.0000 0.1643 0.5638 1
Si Si2 8 0.0000 0.2775 0.0658 1
Si Si3 8 0.0000 0.4412 0.0592 1
O O4 16 0.1329 0.1387 0.0189 1
O O5 16 0.1361 0.3113 0.0303 1
O O6 16 0.1365 0.4133 0.5084 1
O O7 8 0.0000 0.2264 0.5431 1
O O8 8 0.1863 0.3512 0.7500 1
O O9 4 0.0000 0.1507 0.7500 1
O O10 4 0.0000 0.2600 0.2500 1
O O11 4 0.0000 0.4385 0.2500 1
O O12 4 0.0000 0.5000 0.0000 1
] | 5.499 | 0.016 | 0.697 | 0.0221 |
MP | Na3Sr(BO2)5 | data_[Na6Sr2B10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3458]
_cell_length_b [7.6953]
_cell_length_c [9.8286]
_cell_angle_alpha [81.5561]
_cell_angle_beta [70.9700]
_cell_angle_gamma [62.0269]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Sr(BO2)5]
_chemical_formula_sum '[Na6 Sr2 B10 O20]'
_cell_volume [463.8510]
_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 0.1564 0.4987 0.8349 1
Na Na1 2 0.2077 0.2809 0.4522 1
Na Na2 2 0.2790 0.0138 0.1150 1
Sr Sr3 2 0.2160 0.9476 0.7764 1
B B4 2 0.1373 0.6778 0.0828 1
B B5 2 0.1617 0.7500 0.5477 1
B B6 2 0.2981 0.6269 0.2901 1
B B7 2 0.3819 0.3396 0.1377 1
B B8 2 0.4879 0.7733 0.3779 1
O O9 2 0.0156 0.7955 0.9997 1
O O10 2 0.0274 0.7772 0.6816 1
O O11 2 0.1556 0.6530 0.4405 1
O O12 2 0.1654 0.7507 0.1926 1
O O13 2 0.2316 0.4713 0.0650 1
O O14 2 0.3204 0.8203 0.5114 1
O O15 2 0.3420 0.1931 0.6444 1
O O16 2 0.4004 0.4151 0.2516 1
O O17 2 0.4669 0.6867 0.2724 1
O O18 2 0.4996 0.8503 0.8962 1
] | 4.561 | 0.0 | 0.6502 | 0.0 |
MP | Hg(Mo3Cl7)2 | data_[Hg4Mo24Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [13.0779]
_cell_length_b [13.0779]
_cell_length_c [13.0779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Hg(Mo3Cl7)2]
_chemical_formula_sum '[Hg4 Mo24 Cl56]'
_cell_volume [2236.7453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2500 0.2500 0.7500 1
Mo Mo1 24 0.1133 0.2747 0.2195 1
Cl Cl2 24 0.0660 0.3127 0.8286 1
Cl Cl3 24 0.0688 0.1739 0.3740 1
Cl Cl4 8 0.1151 0.1151 0.1151 1
] | 1.73 | 0.0 | 0.4236 | 0.0 |
MP | KSnAsO5 | data_[K8Sn8As8O40]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.7040]
_cell_length_b [6.8205]
_cell_length_c [11.1448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KSnAsO5]
_chemical_formula_sum '[K8 Sn8 As8 O40]'
_cell_volume [1041.6832]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1121 0.6895 0.5614 1
K K1 4 0.1300 0.2753 0.2983 1
Sn Sn2 4 0.1260 0.9998 0.9990 1
Sn Sn3 4 0.2498 0.7539 0.2504 1
As As4 4 0.0023 0.1661 0.7477 1
As As5 4 0.1772 0.5023 0.0015 1
O O6 4 0.0101 0.9949 0.1292 1
O O7 4 0.0109 0.0168 0.8728 1
O O8 4 0.0966 0.6828 0.2708 1
O O9 4 0.0996 0.3209 0.7257 1
O O10 4 0.0999 0.3080 0.0285 1
O O11 4 0.1014 0.6967 0.9735 1
O O12 4 0.2233 0.9748 0.1348 1
O O13 4 0.2328 0.0447 0.8775 1
O O14 4 0.2408 0.9701 0.3863 1
O O15 4 0.2470 0.0233 0.6246 1
] | 2.253 | 0.0 | 0.4818 | 0.0 |
MP | LiCoSnO4 | data_[Li4Co4Sn4O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.0883]
_cell_length_b [6.0883]
_cell_length_c [8.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiCoSnO4]
_chemical_formula_sum '[Li4 Co4 Sn4 O16]'
_cell_volume [318.7897]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2841 0.5000 0.7500 1
Co Co1 4 0.2547 0.2547 0.1250 1
Sn Sn2 4 0.0000 0.2691 0.5000 1
O O3 8 0.0173 0.2426 0.7430 1
O O4 8 0.2438 0.4964 0.0011 1
] | 1.263 | 0.098 | 0.359 | 0.0914 |
MP | Cs2KAuF6 | data_[Cs8K4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
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 [9.4584]
_cell_length_b [9.4584]
_cell_length_c [9.4584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KAuF6]
_chemical_formula_sum '[Cs8 K4 Au4 F24]'
_cell_volume [846.1557]
_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
K K1 4 0.0000 0.0000 0.5000 1
Au Au2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2281 1
] | 0.788 | 0.035 | 0.2734 | 0.0411 |
MP | Al3Bi(BO3)4 | data_[Al9Bi3B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.4259]
_cell_length_b [9.4259]
_cell_length_c [7.3618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Al3Bi(BO3)4]
_chemical_formula_sum '[Al9 Bi3 B12 O36]'
_cell_volume [566.4498]
_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
[
Al Al0 9 0.0000 0.5559 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.5000 1
B B2 9 0.0000 0.4435 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0333 0.2205 0.6913 1
O O5 9 0.0000 0.5911 0.0000 1
O O6 9 0.0000 0.8516 0.0000 1
] | 0.0 | 0.013 | 0.0 | 0.0188 |
MP | Y2O3 | data_[Y2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6876]
_cell_length_b [3.6876]
_cell_length_c [5.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Y2O3]
_chemical_formula_sum '[Y2 O3]'
_cell_volume [69.7081]
_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
[
Y Y0 2 0.3333 0.6667 0.2496 1
O O1 2 0.3333 0.6667 0.6463 1
O O2 1 0.0000 0.0000 0.0000 1
] | 4.084 | 0.057 | 0.6229 | 0.0602 |
MP | Li3VF7 | data_[Li9V3F21]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1343]
_cell_length_b [6.1343]
_cell_length_c [13.8071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li3VF7]
_chemical_formula_sum '[Li9 V3 F21]'
_cell_volume [449.9488]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0092 0.5046 0.8811 1
V V1 3 0.0000 0.0000 0.0017 1
F F2 9 0.0407 0.5203 0.7404 1
F F3 9 0.1825 0.3650 0.5876 1
F F4 3 0.0000 0.0000 0.2473 1
] | 1.921 | 0.053 | 0.4463 | 0.0569 |
MP | Gd3RuO7 | data_[Gd12Ru4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6765]
_cell_length_b [7.3812]
_cell_length_c [7.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Gd3RuO7]
_chemical_formula_sum '[Gd12 Ru4 O28]'
_cell_volume [590.0820]
_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 8 0.2240 0.2978 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1277 0.3105 0.5389 1
O O4 8 0.1324 0.0242 0.2500 1
O O5 4 0.0000 0.4128 0.2500 1
] | 0.139 | 0.0 | 0.0826 | 0.0 |
MP | KTb(MoO4)2 | data_[K4Tb4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8161]
_cell_length_b [10.4641]
_cell_length_c [7.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTb(MoO4)2]
_chemical_formula_sum '[K4 Tb4 Mo8 O32]'
_cell_volume [662.0155]
_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 0.2001 0.7500 1
Tb Tb1 4 0.0000 0.2292 0.2500 1
Mo Mo2 8 0.1962 0.4986 0.7391 1
O O3 8 0.0237 0.3911 0.4707 1
O O4 8 0.1270 0.0796 0.1912 1
O O5 8 0.1910 0.4220 0.9390 1
O O6 8 0.2258 0.1577 0.6247 1
] | 3.256 | 0.015 | 0.5678 | 0.021 |
MP | SrCaTi2O6 | data_[Sr2Ca2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.8139]
_cell_length_b [5.5247]
_cell_length_c [5.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrCaTi2O6]
_chemical_formula_sum '[Sr2 Ca2 Ti4 O12]'
_cell_volume [238.6831]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.2544 0.9853 1
Ca Ca1 2 0.0000 0.2484 0.0174 1
Ti Ti2 4 0.2451 0.2514 0.4987 1
O O3 4 0.2142 0.0251 0.7764 1
O O4 4 0.2701 0.4765 0.2269 1
O O5 2 0.0000 0.3140 0.4901 1
O O6 2 0.5000 0.2068 0.5032 1
] | 2.1 | 0.013 | 0.466 | 0.0188 |
MP | NaSiBO4 | data_[Na12Si12B12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0828]
_cell_length_b [7.7915]
_cell_length_c [16.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaSiBO4]
_chemical_formula_sum '[Na12 Si12 B12 O48]'
_cell_volume [889.5841]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0031 0.0109 0.2496 1
Na Na1 4 0.2944 0.0338 0.0677 1
Na Na2 4 0.3592 0.0293 0.5880 1
Si Si3 4 0.0249 0.7029 0.9191 1
Si Si4 4 0.3187 0.7106 0.7387 1
Si Si5 4 0.3389 0.2037 0.9074 1
B B6 4 0.0185 0.1724 0.4183 1
B B7 4 0.3184 0.1701 0.2396 1
B B8 4 0.3417 0.6731 0.4096 1
O O9 4 0.0647 0.2471 0.5121 1
O O10 4 0.0990 0.5041 0.9331 1
O O11 4 0.1130 0.2237 0.8773 1
O O12 4 0.1370 0.2331 0.6920 1
O O13 4 0.1900 0.6672 0.1463 1
O O14 4 0.2096 0.6720 0.4483 1
O O15 4 0.2569 0.7287 0.8206 1
O O16 4 0.2761 0.5103 0.7033 1
O O17 4 0.3756 0.0051 0.8883 1
O O18 4 0.3938 0.1713 0.3432 1
O O19 4 0.4549 0.2437 0.2134 1
O O20 4 0.4715 0.2485 0.5204 1
] | 5.778 | 0.0 | 0.7095 | 0.0 |
MP | TiNiO3 | data_[Ti6Ni6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0574]
_cell_length_b [5.4968]
_cell_length_c [12.5947]
_cell_angle_alpha [93.2107]
_cell_angle_beta [90.1572]
_cell_angle_gamma [117.1588]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiNiO3]
_chemical_formula_sum '[Ti6 Ni6 O18]'
_cell_volume [310.8811]
_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
[
Ti Ti0 1 0.1393 0.2825 0.7181 1
Ti Ti1 1 0.4730 0.9487 0.3805 1
Ti Ti2 1 0.4771 0.9371 0.8920 1
Ti Ti3 1 0.5250 0.0458 0.6174 1
Ti Ti4 1 0.8240 0.6032 0.0493 1
Ti Ti5 1 0.8541 0.7127 0.2845 1
Ni Ni6 1 0.1313 0.2673 0.2154 1
Ni Ni7 1 0.1909 0.3873 0.9512 1
Ni Ni8 1 0.1994 0.3975 0.4509 1
Ni Ni9 1 0.5351 0.0618 0.1176 1
Ni Ni10 1 0.7972 0.5978 0.5503 1
Ni Ni11 1 0.8614 0.7270 0.7819 1
O O12 1 0.0261 0.6729 0.9207 1
O O13 1 0.0827 0.8804 0.1452 1
O O14 1 0.1222 0.5767 0.3174 1
O O15 1 0.2102 0.0896 0.3512 1
O O16 1 0.2480 0.7789 0.5229 1
O O17 1 0.3178 0.0001 0.7507 1
O O18 1 0.3527 0.3239 0.5928 1
O O19 1 0.4150 0.5516 0.8103 1
O O20 1 0.4633 0.2151 0.9755 1
O O21 1 0.5486 0.7585 0.0140 1
O O22 1 0.5767 0.4495 0.1876 1
O O23 1 0.6413 0.6681 0.4106 1
O O24 1 0.6900 0.9960 0.2578 1
O O25 1 0.7476 0.2159 0.4808 1
O O26 1 0.7885 0.9061 0.6473 1
O O27 1 0.8719 0.0896 0.8496 1
O O28 1 0.8792 0.4230 0.6847 1
O O29 1 0.9620 0.3386 0.0840 1
] | 2.272 | 0.018 | 0.4837 | 0.0243 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.