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
|
Li3CrPCO7
|
data_[Li6Cr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0994]
_cell_length_b [6.4916]
_cell_length_c [8.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3CrPCO7]
_chemical_formula_sum '[Li6 Cr2 P2 C2 O14]'
_cell_volume [285.0943]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2309 0.0267 0.2108 1
Li Li1 2 0.1510 0.7500 0.5833 1
Cr Cr2 2 0.2403 0.2500 0.8310 1
P P3 2 0.3014 0.7500 0.9181 1
C C4 2 0.3420 0.2500 0.5122 1
O O5 4 0.1954 0.5628 0.8189 1
O O6 2 0.1388 0.2500 0.5958 1
O O7 2 0.2110 0.7500 0.0844 1
O O8 2 0.2862 0.2500 0.3628 1
O O9 2 0.3897 0.2500 0.0644 1
O O10 2 0.4207 0.7500 0.4249 1
]
|
3.008
|
0.075
|
0.5489
|
0.0745
|
MP
|
KLuP2O7
|
data_[K4Lu4P8O28]
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
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 [7.6359]
_cell_length_b [10.8369]
_cell_length_c [8.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLuP2O7]
_chemical_formula_sum '[K4 Lu4 P8 O28]'
_cell_volume [682.5407]
_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 0.1801 0.6782 0.0665 1
Lu Lu1 4 0.2329 0.0965 0.2521 1
P P2 4 0.1310 0.1014 0.8145 1
P P3 4 0.4449 0.1420 0.6902 1
O O4 4 0.0100 0.5007 0.2141 1
O O5 4 0.0730 0.2295 0.7402 1
O O6 4 0.1394 0.0958 0.9921 1
O O7 4 0.3366 0.1127 0.5156 1
O O8 4 0.3372 0.0734 0.8051 1
O O9 4 0.3643 0.5839 0.7601 1
O O10 4 0.4559 0.2206 0.2339 1
]
|
5.212
|
0.0
|
0.6835
|
0.0
|
MP
|
Mg5(C2O9)2
|
data_[Mg10C8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0796]
_cell_length_b [9.1677]
_cell_length_c [8.4036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg5(C2O9)2]
_chemical_formula_sum '[Mg10 C8 O36]'
_cell_volume [708.5562]
_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 4 0.1505 0.5653 0.5085 1
Mg Mg1 4 0.1522 0.5676 0.1419 1
Mg Mg2 2 0.5000 0.0000 0.0000 1
C C3 4 0.0233 0.6683 0.7627 1
C C4 4 0.4165 0.7329 0.7302 1
O O5 4 0.0025 0.5999 0.8862 1
O O6 4 0.0031 0.5995 0.6188 1
O O7 4 0.0650 0.6983 0.2830 1
O O8 4 0.2520 0.1115 0.1883 1
O O9 4 0.2744 0.0793 0.5502 1
O O10 4 0.2762 0.7440 0.6381 1
O O11 4 0.2819 0.5021 0.3896 1
O O12 4 0.4847 0.6734 0.3453 1
O O13 4 0.4852 0.6238 0.7040 1
]
|
0.174
|
0.372
|
0.0977
|
0.2424
|
MP
|
KAl2P2H5O11
|
data_[K4Al8P8H20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5882]
_cell_length_b [9.5894]
_cell_length_c [11.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAl2P2H5O11]
_chemical_formula_sum '[K4 Al8 P8 H20 O44]'
_cell_volume [860.6385]
_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 0.3803 0.2034 0.9020 1
Al Al1 4 0.0184 0.0436 0.1285 1
Al Al2 4 0.2919 0.7252 0.1901 1
P P3 4 0.1585 0.6857 0.8675 1
P P4 4 0.3515 0.0271 0.1479 1
H H5 4 0.0453 0.1998 0.9770 1
H H6 4 0.0793 0.5335 0.1858 1
H H7 4 0.1611 0.0195 0.6060 1
H H8 4 0.1964 0.0794 0.4642 1
H H9 4 0.3543 0.1325 0.6218 1
O O10 4 0.0022 0.7119 0.3046 1
O O11 4 0.0546 0.6364 0.5560 1
O O12 4 0.0776 0.5392 0.7976 1
O O13 4 0.1478 0.5616 0.1525 1
O O14 4 0.2216 0.0111 0.9823 1
O O15 4 0.2239 0.1391 0.5431 1
O O16 4 0.2534 0.0869 0.2031 1
O O17 4 0.2670 0.6704 0.0298 1
O O18 4 0.2869 0.7299 0.8379 1
O O19 4 0.4300 0.6188 0.7177 1
O O20 4 0.4981 0.6221 0.3160 1
]
|
5.391
|
0.008
|
0.692
|
0.0128
|
MP
|
Y3Cr2(GaO4)3
|
data_[Y24Cr16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4502]
_cell_length_b [12.4502]
_cell_length_c [12.4502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Cr2(GaO4)3]
_chemical_formula_sum '[Y24 Cr16 Ga24 O96]'
_cell_volume [1929.8751]
_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 24 0.0000 0.2500 0.1250 1
Cr Cr1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0270 0.0559 0.6511 1
]
|
3.233
|
0.0
|
0.5661
|
0.0
|
MP
|
KBaHg2
|
data_[K2Ba2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.5523]
_cell_length_b [14.4969]
_cell_length_c [19.1174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KBaHg2]
_chemical_formula_sum '[K2 Ba2 Hg4]'
_cell_volume [3755.9384]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Ba Ba1 2 0.0000 0.5000 0.0000 1
Hg Hg2 4 0.0000 0.2474 0.0000 1
]
|
0.161
|
0.955
|
0.0922
|
0.4422
|
MP
|
NaNd(WO4)2
|
data_[Na2Nd2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.3750]
_cell_length_b [5.3750]
_cell_length_c [11.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaNd(WO4)2]
_chemical_formula_sum '[Na2 Nd2 W4 O16]'
_cell_volume [335.6329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Nd Nd1 2 0.0000 0.5000 0.7500 1
W W2 2 0.0000 0.0000 0.5000 1
W W3 2 0.0000 0.5000 0.2500 1
O O4 8 0.1435 0.2406 0.5885 1
O O5 8 0.1562 0.7425 0.1670 1
]
|
4.189
|
0.014
|
0.6291
|
0.0199
|
MP
|
LiVNiO4
|
data_[Li4V4Ni4O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6610]
_cell_length_b [8.6376]
_cell_length_c [6.2651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiVNiO4]
_chemical_formula_sum '[Li4 V4 Ni4 O16]'
_cell_volume [306.3458]
_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 0.3355 0.7500 1
V V1 4 0.0000 0.3527 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.2371 0.0282 1
O O4 8 0.2467 0.4813 0.2500 1
]
|
0.017
|
0.008
|
0.0161
|
0.0128
|
MP
|
KLa5(CCl5)2
|
data_[K4La20C8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6197]
_cell_length_b [15.2756]
_cell_length_c [17.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLa5(CCl5)2]
_chemical_formula_sum '[K4 La20 C8 Cl40]'
_cell_volume [1973.9487]
_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 0.4850 0.5475 0.2374 1
La La1 4 0.0838 0.2403 0.0598 1
La La2 4 0.1200 0.7447 0.2693 1
La La3 4 0.1660 0.5363 0.4153 1
La La4 4 0.1729 0.5596 0.9217 1
La La5 4 0.4635 0.7353 0.5410 1
C C6 4 0.1658 0.6907 0.4177 1
C C7 4 0.1684 0.7126 0.9176 1
Cl Cl8 4 0.1127 0.5574 0.2341 1
Cl Cl9 4 0.1578 0.1864 0.9123 1
Cl Cl10 4 0.1593 0.0548 0.0813 1
Cl Cl11 4 0.1604 0.0717 0.5661 1
Cl Cl12 4 0.1953 0.5721 0.7621 1
Cl Cl13 4 0.2425 0.7268 0.1271 1
Cl Cl14 4 0.2571 0.2387 0.2559 1
Cl Cl15 4 0.4666 0.0805 0.4320 1
Cl Cl16 4 0.4887 0.2303 0.1228 1
Cl Cl17 4 0.4947 0.0510 0.9135 1
]
|
1.954
|
0.0
|
0.45
|
0.0
|
MP
|
Mg2VP3O11
|
data_[Mg8V4P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P2_1/c]
_cell_length_a [6.3277]
_cell_length_b [7.1762]
_cell_length_c [18.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2VP3O11]
_chemical_formula_sum '[Mg8 V4 P12 O44]'
_cell_volume [830.5967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3485 0.5435 0.2722 1
Mg Mg1 4 0.3942 0.5962 0.9240 1
V V2 4 0.0612 0.1609 0.8752 1
P P3 4 0.1771 0.1688 0.0540 1
P P4 4 0.1892 0.5316 0.7835 1
P P5 4 0.4075 0.6842 0.5879 1
O O6 4 0.0006 0.5994 0.4048 1
O O7 4 0.0316 0.0607 0.7672 1
O O8 4 0.0897 0.2465 0.9786 1
O O9 4 0.1475 0.0705 0.3551 1
O O10 4 0.2547 0.7398 0.6409 1
O O11 4 0.2818 0.7186 0.8151 1
O O12 4 0.3067 0.5204 0.5356 1
O O13 4 0.3338 0.2012 0.5979 1
O O14 4 0.3545 0.0732 0.2470 1
O O15 4 0.3836 0.1046 0.8684 1
O O16 4 0.4506 0.6576 0.0359 1
]
|
2.275
|
0.062
|
0.484
|
0.0643
|
MP
|
MoPO5
|
data_[Mo2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [6.2826]
_cell_length_b [6.2826]
_cell_length_c [4.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [MoPO5]
_chemical_formula_sum '[Mo2 P2 O10]'
_cell_volume [182.8089]
_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 0.0000 0.5000 0.2089 1
P P1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0541 0.8077 0.3064 1
O O3 2 0.0000 0.5000 0.8409 1
]
|
2.408
|
0.0
|
0.4969
|
0.0
|
MP
|
K3H3PtS2Br2O7
|
data_[K12H12Pt4S8Br8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8661]
_cell_length_b [7.1398]
_cell_length_c [21.9922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3H3PtS2Br2O7]
_chemical_formula_sum '[K12 H12 Pt4 S8 Br8 O28]'
_cell_volume [1372.6073]
_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 0.1138 0.6035 0.6300 1
K K1 4 0.2712 0.1314 0.5101 1
K K2 4 0.3546 0.0945 0.7385 1
H H3 4 0.0348 0.0336 0.2813 1
H H4 4 0.4432 0.7498 0.5643 1
H H5 4 0.4651 0.1066 0.3903 1
Pt Pt6 4 0.2173 0.7268 0.8723 1
S S7 4 0.0114 0.0831 0.6246 1
S S8 4 0.2747 0.5733 0.7890 1
Br Br9 4 0.1816 0.5997 0.4685 1
Br Br10 4 0.4753 0.6134 0.3786 1
O O11 4 0.0059 0.0561 0.4261 1
O O12 4 0.0657 0.5281 0.1851 1
O O13 4 0.1319 0.0298 0.2524 1
O O14 4 0.1358 0.2186 0.6192 1
O O15 4 0.3285 0.6963 0.7428 1
O O16 4 0.3905 0.0750 0.3098 1
O O17 4 0.4841 0.6234 0.0663 1
]
|
2.852
|
0.114
|
0.5363
|
0.1026
|
MP
|
CoTeO4
|
data_[Co1Te1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1902]
_cell_length_b [3.0915]
_cell_length_c [5.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CoTeO4]
_chemical_formula_sum '[Co1 Te1 O4]'
_cell_volume [81.9309]
_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
[
Co Co0 1 0.5000 0.5000 0.0000 1
Te Te1 1 0.5000 0.0000 0.5000 1
O O2 2 0.2747 0.5000 0.2856 1
O O3 2 0.3167 0.0000 0.7467 1
]
|
0.725
|
0.095
|
0.2599
|
0.0893
|
MP
|
CdO2
|
data_[Cd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.4047]
_cell_length_b [5.4047]
_cell_length_c [5.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CdO2]
_chemical_formula_sum '[Cd4 O8]'
_cell_volume [157.8770]
_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 0.5000 1
O O1 8 0.0803 0.0803 0.0803 1
]
|
1.254
|
0.056
|
0.3576
|
0.0594
|
MP
|
KYH4C4O9
|
data_[K1Y1H4C4O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
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 [P1]
_cell_length_a [6.2502]
_cell_length_b [6.6761]
_cell_length_c [7.3629]
_cell_angle_alpha [108.0246]
_cell_angle_beta [113.6781]
_cell_angle_gamma [97.9456]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KYH4C4O9]
_chemical_formula_sum '[K1 Y1 H4 C4 O9]'
_cell_volume [255.1160]
_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 0.1501 0.6639 0.3933 1
Y Y1 1 0.9973 0.0025 0.9983 1
H H2 1 0.3455 0.1920 0.6947 1
H H3 1 0.5608 0.3854 0.2118 1
H H4 1 0.6305 0.8125 0.3715 1
H H5 1 0.9129 0.4106 0.7162 1
C C6 1 0.0353 0.4744 0.8928 1
C C7 1 0.3173 0.2367 0.5554 1
C C8 1 0.5907 0.2258 0.1400 1
C C9 1 0.7325 0.8608 0.5493 1
O O10 1 0.0946 0.6785 0.0064 1
O O11 1 0.1046 0.3349 0.9690 1
O O12 1 0.1910 0.0808 0.3671 1
O O13 1 0.4088 0.4337 0.5892 1
O O14 1 0.4137 0.0536 0.0581 1
O O15 1 0.6344 0.9413 0.6650 1
O O16 1 0.6707 0.7528 0.9924 1
O O17 1 0.7991 0.2361 0.1483 1
O O18 1 0.9434 0.8340 0.6304 1
]
|
0.635
|
0.374
|
0.2392
|
0.2433
|
MP
|
Ho4C7
|
data_[Ho16C28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6884]
_cell_length_b [12.5369]
_cell_length_c [13.7567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho4C7]
_chemical_formula_sum '[Ho16 C28]'
_cell_volume [628.7716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1233 0.5397 0.8822 1
Ho Ho1 4 0.1331 0.6949 0.2896 1
Ho Ho2 4 0.2635 0.2373 0.9934 1
Ho Ho3 4 0.3006 0.5155 0.6074 1
C C4 4 0.1652 0.1407 0.8257 1
C C5 4 0.2073 0.6167 0.4497 1
C C6 4 0.2441 0.6100 0.0476 1
C C7 4 0.3028 0.1515 0.7436 1
C C8 4 0.3753 0.1716 0.6521 1
C C9 4 0.4093 0.0827 0.2707 1
C C10 4 0.4144 0.6039 0.1396 1
]
|
0.751
|
0.0
|
0.2655
|
0.0
|
MP
|
Cs2ZnBr4
|
data_[Cs8Zn4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4146]
_cell_length_b [7.9450]
_cell_length_c [13.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2ZnBr4]
_chemical_formula_sum '[Cs8 Zn4 Br16]'
_cell_volume [1156.0442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0231 0.7500 0.3290 1
Cs Cs1 4 0.1366 0.2500 0.1011 1
Zn Zn2 4 0.2363 0.2500 0.4222 1
Br Br3 8 0.1736 0.5002 0.8479 1
Br Br4 4 0.0040 0.2500 0.4033 1
Br Br5 4 0.1919 0.7500 0.0882 1
]
|
3.835
|
0.0
|
0.6074
|
0.0
|
MP
|
Ba2BeS(OF)4
|
data_[Ba4Be2S2O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
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_1]
_cell_length_a [6.3468]
_cell_length_b [7.8078]
_cell_length_c [7.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2BeS(OF)4]
_chemical_formula_sum '[Ba4 Be2 S2 O8 F8]'
_cell_volume [365.4878]
_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 0.0777 0.5525 0.3977 1
Ba Ba1 2 0.4787 0.7546 0.9028 1
Be Be2 2 0.4713 0.8508 0.4012 1
S S3 2 0.0180 0.9925 0.0793 1
O O4 2 0.0688 0.1876 0.1658 1
O O5 2 0.0770 0.7375 0.6990 1
O O6 2 0.1896 0.5179 0.0313 1
O O7 2 0.1972 0.0070 0.9539 1
F F8 2 0.2429 0.9014 0.4411 1
F F9 2 0.3909 0.3176 0.4179 1
F F10 2 0.4081 0.4915 0.6959 1
F F11 2 0.4561 0.6894 0.2751 1
]
|
3.816
|
0.556
|
0.6062
|
0.3169
|
MP
|
K2H4PtC6S6(N3O)2
|
data_[K4H8Pt2C12S12N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [P2_1/c]
_cell_length_a [11.4666]
_cell_length_b [11.3221]
_cell_length_c [7.4142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2H4PtC6S6(N3O)2]
_chemical_formula_sum '[K4 H8 Pt2 C12 S12 N12 O4]'
_cell_volume [948.3916]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.5000 0.6531 0.1063 1
H H1 4 0.4157 0.0767 0.8009 1
H H2 4 0.4504 0.5912 0.6220 1
Pt Pt3 2 0.0000 0.0000 0.0000 1
C C4 4 0.2205 0.5595 0.8309 1
C C5 4 0.2338 0.1754 0.0638 1
C C6 4 0.2386 0.5935 0.3454 1
S S7 4 0.1013 0.1790 0.1245 1
S S8 4 0.1141 0.6388 0.7076 1
S S9 4 0.1170 0.5208 0.2563 1
N N10 4 0.2990 0.5100 0.9248 1
N N11 4 0.3285 0.6432 0.3986 1
N N12 4 0.3304 0.1795 0.0300 1
O O13 4 0.4926 0.0866 0.7630 1
]
|
1.552
|
0.207
|
0.4007
|
0.16
|
MP
|
KNd(WO4)2
|
data_[K4Nd4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3896]
_cell_length_b [10.9035]
_cell_length_c [7.5989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNd(WO4)2]
_chemical_formula_sum '[K4 Nd4 W8 O32]'
_cell_volume [699.1251]
_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 0.1890 0.5000 0.5266 1
Nd Nd1 4 0.0000 0.3011 0.0000 1
W W2 4 0.0000 0.1624 0.5000 1
W W3 4 0.2040 0.0000 0.9433 1
O O4 8 0.0459 0.2637 0.3540 1
O O5 8 0.1679 0.1275 0.0647 1
O O6 8 0.2201 0.1265 0.7395 1
O O7 4 0.0163 0.0000 0.3442 1
O O8 4 0.0739 0.5000 0.8923 1
]
|
3.802
|
0.0
|
0.6053
|
0.0
|
MP
|
SnH6Cl4O3
|
data_[Sn4H24Cl16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5268]
_cell_length_b [11.4290]
_cell_length_c [12.1065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH6Cl4O3]
_chemical_formula_sum '[Sn4 H24 Cl16 O12]'
_cell_volume [903.0229]
_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
[
Sn Sn0 4 0.3641 0.7344 0.1643 1
H H1 4 0.1081 0.2486 0.1355 1
H H2 4 0.1168 0.1555 0.5434 1
H H3 4 0.3623 0.2110 0.0088 1
H H4 4 0.3850 0.1517 0.6719 1
H H5 4 0.4259 0.6437 0.4719 1
H H6 4 0.4284 0.5628 0.7924 1
Cl Cl7 4 0.0983 0.6247 0.6412 1
Cl Cl8 4 0.2130 0.6374 0.3244 1
Cl Cl9 4 0.2328 0.5950 0.0300 1
Cl Cl10 4 0.3132 0.1306 0.3138 1
O O11 4 0.2035 0.2072 0.5889 1
O O12 4 0.4764 0.1689 0.9698 1
O O13 4 0.4920 0.1324 0.7294 1
]
|
3.412
|
0.002
|
0.579
|
0.0042
|
MP
|
Y2V2O7
|
data_[Y4V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7200]
_cell_length_b [9.5403]
_cell_length_c [5.2431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2V2O7]
_chemical_formula_sum '[Y4 V4 O14]'
_cell_volume [330.3060]
_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 0.0000 0.3120 0.5000 1
V V1 4 0.2433 0.0000 0.9011 1
O O2 8 0.2291 0.1613 0.7072 1
O O3 4 0.0808 0.5000 0.7789 1
O O4 2 0.0000 0.0000 0.0000 1
]
|
0.487
|
0.082
|
0.2015
|
0.0798
|
MP
|
Sr(SnAs)2
|
data_[Sr3Sn6As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2805]
_cell_length_b [4.2805]
_cell_length_c [27.1750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr(SnAs)2]
_chemical_formula_sum '[Sr3 Sn6 As6]'
_cell_volume [431.2107]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Sn Sn1 6 0.0000 0.0000 0.2099 1
As As2 6 0.0000 0.0000 0.4062 1
]
|
0.009
|
0.0
|
0.0097
|
0.0
|
MP
|
Sm2MgS4
|
data_[Sm8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8388]
_cell_length_b [3.9315]
_cell_length_c [13.8125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2MgS4]
_chemical_formula_sum '[Sm8 Mg4 S16]'
_cell_volume [697.1942]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1206 0.2500 0.9255 1
Sm Sm1 4 0.1340 0.2500 0.2931 1
Mg Mg2 4 0.1079 0.7500 0.5406 1
S S3 4 0.0032 0.7500 0.3857 1
S S4 4 0.0254 0.2500 0.1152 1
S S5 4 0.2286 0.2500 0.7540 1
S S6 4 0.2329 0.2500 0.4837 1
]
|
1.953
|
0.092
|
0.4499
|
0.0871
|
MP
|
BaZnCl4
|
data_[Ba4Zn4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [7.3197]
_cell_length_b [10.1422]
_cell_length_c [9.7325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [BaZnCl4]
_chemical_formula_sum '[Ba4 Zn4 Cl16]'
_cell_volume [722.5196]
_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 0.1819 0.7500 0.7500 1
Zn Zn1 4 0.2500 0.0000 0.1745 1
Cl Cl2 8 0.0061 0.0344 0.6925 1
Cl Cl3 8 0.1647 0.1828 0.0521 1
]
|
4.63
|
0.0
|
0.6539
|
0.0
|
MP
|
TbAgH10C20(N3O4)2
|
data_[Tb4Ag4H40C80N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
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 [C2/c]
_cell_length_a [14.8130]
_cell_length_b [16.9033]
_cell_length_c [9.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbAgH10C20(N3O4)2]
_chemical_formula_sum '[Tb4 Ag4 H40 C80 N24 O32]'
_cell_volume [2063.0422]
_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 0.0000 0.0944 0.7500 1
Ag Ag1 4 0.0000 0.3620 0.7500 1
H H2 8 0.0800 0.2606 0.3789 1
H H3 8 0.1044 0.2702 0.1273 1
H H4 8 0.1739 0.4946 0.7929 1
H H5 8 0.1991 0.0518 0.4803 1
H H6 8 0.2441 0.1833 0.1141 1
C C7 8 0.1092 0.2155 0.6768 1
C C8 8 0.1122 0.3341 0.1289 1
C C9 8 0.1348 0.0595 0.1597 1
C C10 8 0.1377 0.2964 0.4722 1
C C11 8 0.1492 0.4555 0.2105 1
C C12 8 0.1638 0.2811 0.6363 1
C C13 8 0.1850 0.3579 0.4314 1
C C14 8 0.2133 0.1125 0.2856 1
C C15 8 0.2369 0.3276 0.7579 1
C C16 8 0.2392 0.0980 0.4494 1
N N17 8 0.0873 0.3804 0.0006 1
N N18 8 0.1108 0.4576 0.0516 1
N N19 8 0.1522 0.3796 0.2651 1
O O20 8 0.0524 0.1695 0.5639 1
O O21 8 0.0951 0.0062 0.2108 1
O O22 8 0.1179 0.0704 0.0133 1
O O23 8 0.1197 0.2080 0.8225 1
]
|
2.95
|
0.212
|
0.5442
|
0.1628
|
MP
|
Rb3LiZn2(MoO4)4
|
data_[Rb12Li4Zn8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.1444]
_cell_length_b [12.1444]
_cell_length_c [12.0706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Rb3LiZn2(MoO4)4]
_chemical_formula_sum '[Rb12 Li4 Zn8 Mo16 O64]'
_cell_volume [1780.2464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1233 0.2500 0.1250 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Li Li2 4 0.0000 0.0000 0.0000 1
Zn Zn3 8 0.1246 0.7500 0.6250 1
Mo Mo4 16 0.1076 0.1422 0.7683 1
O O5 16 0.0300 0.6469 0.5446 1
O O6 16 0.0584 0.6907 0.9342 1
O O7 16 0.0809 0.6026 0.1522 1
O O8 16 0.1701 0.2205 0.4775 1
]
|
4.027
|
0.002
|
0.6194
|
0.0042
|
MP
|
Cd(ClO2)2
|
data_[Cd8Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1667]
_cell_length_b [13.2281]
_cell_length_c [14.6491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cd(ClO2)2]
_chemical_formula_sum '[Cd8 Cl16 O32]'
_cell_volume [1388.7655]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2377 0.4798 0.9350 1
Cd Cd1 4 0.2485 0.4940 0.6837 1
Cl Cl2 4 0.0020 0.0018 0.6926 1
Cl Cl3 4 0.0073 0.5220 0.5580 1
Cl Cl4 4 0.0117 0.5380 0.0589 1
Cl Cl5 4 0.0255 0.5599 0.3093 1
O O6 4 0.1720 0.2796 0.9828 1
O O7 4 0.1724 0.2906 0.1334 1
O O8 4 0.1828 0.3014 0.4007 1
O O9 4 0.2114 0.2412 0.6660 1
O O10 4 0.2250 0.8149 0.1015 1
O O11 4 0.2331 0.2472 0.0609 1
O O12 4 0.2457 0.7671 0.8560 1
O O13 4 0.2485 0.2163 0.7492 1
]
|
0.074
|
0.53
|
0.0511
|
0.3072
|
MP
|
LiMn2(PO4)3
|
data_[Li4Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.6102]
_cell_length_b [8.4144]
_cell_length_c [8.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMn2(PO4)3]
_chemical_formula_sum '[Li4 Mn8 P12 O48]'
_cell_volume [871.6725]
_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 0.1974 0.1687 0.5486 1
Mn Mn1 4 0.1042 0.2533 0.0723 1
Mn Mn2 4 0.3977 0.2482 0.9321 1
P P3 4 0.1384 0.3898 0.7443 1
P P4 4 0.3614 0.1130 0.2555 1
P P5 4 0.4985 0.4613 0.7534 1
O O6 4 0.0462 0.3213 0.5472 1
O O7 4 0.0712 0.0531 0.9423 1
O O8 4 0.0889 0.1470 0.2632 1
O O9 4 0.1147 0.3718 0.8954 1
O O10 4 0.1579 0.4321 0.2395 1
O O11 4 0.2390 0.2931 0.7822 1
O O12 4 0.2591 0.2043 0.2101 1
O O13 4 0.3403 0.0682 0.7574 1
O O14 4 0.3853 0.1262 0.1032 1
O O15 4 0.4069 0.3633 0.7469 1
O O16 4 0.4372 0.4370 0.0757 1
O O17 4 0.4556 0.1764 0.4507 1
]
|
0.569
|
0.022
|
0.223
|
0.0285
|
MP
|
H2CO
|
data_[H8C4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.0433]
_cell_length_b [4.3171]
_cell_length_c [6.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H2CO]
_chemical_formula_sum '[H8 C4 O4]'
_cell_volume [175.3798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0902 0.2238 0.8709 1
H H1 4 0.4318 0.2715 0.3717 1
C C2 2 0.0000 0.3587 0.7500 1
C C3 2 0.5000 0.1371 0.2500 1
O O4 2 0.0000 0.3588 0.2500 1
O O5 2 0.5000 0.1456 0.7500 1
]
|
2.438
|
0.369
|
0.4998
|
0.2411
|
MP
|
Na3GaP8O23
|
data_[Na12Ga4P32O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [12.1203]
_cell_length_b [12.1203]
_cell_length_c [12.1203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Na3GaP8O23]
_chemical_formula_sum '[Na12 Ga4 P32 O92]'
_cell_volume [1780.4809]
_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 12 0.0441 0.2941 0.1250 1
Ga Ga1 4 0.1250 0.6250 0.8750 1
P P2 24 0.0689 0.3616 0.8544 1
P P3 8 0.0177 0.0177 0.0177 1
O O4 24 0.0114 0.8205 0.5627 1
O O5 24 0.0117 0.4059 0.4225 1
O O6 24 0.0374 0.1213 0.6365 1
O O7 12 0.0168 0.3750 0.7332 1
O O8 8 0.0883 0.0883 0.0883 1
]
|
5.0
|
0.0
|
0.6731
|
0.0
|
MP
|
Cs2ScAuI6
|
data_[Cs8Sc4Au4I24]
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
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9181]
_cell_length_b [11.9181]
_cell_length_c [11.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScAuI6]
_chemical_formula_sum '[Cs8 Sc4 Au4 I24]'
_cell_volume [1692.8584]
_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
Au Au2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2450 1
]
|
1.084
|
0.049
|
0.3297
|
0.0535
|
MP
|
K3Li3P6O19
|
data_[K18Li18P36O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.2625]
_cell_length_b [15.2625]
_cell_length_c [13.0589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3Li3P6O19]
_chemical_formula_sum '[K18 Li18 P36 O114]'
_cell_volume [2634.4443]
_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
[
K K0 18 0.0327 0.8106 0.7517 1
Li Li1 18 0.0145 0.7400 0.2563 1
P P2 18 0.0315 0.8289 0.4712 1
P P3 18 0.0400 0.8380 0.0344 1
O O4 18 0.0083 0.1972 0.8626 1
O O5 18 0.0157 0.7413 0.5360 1
O O6 18 0.0312 0.5771 0.6473 1
O O7 18 0.0416 0.1606 0.0458 1
O O8 18 0.0718 0.1673 0.5417 1
O O9 18 0.0752 0.8427 0.3656 1
O O10 6 0.0000 0.0000 0.2555 1
]
|
0.0
|
0.086
|
0.0
|
0.0827
|
MP
|
Ba2VP2O9
|
data_[Ba8V4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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/c]
_cell_length_a [17.8627]
_cell_length_b [5.5595]
_cell_length_c [9.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2VP2O9]
_chemical_formula_sum '[Ba8 V4 P8 O36]'
_cell_volume [896.9414]
_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 8 0.1633 0.4833 0.3282 1
V V1 4 0.0000 0.0637 0.7500 1
P P2 8 0.1308 0.0296 0.5737 1
O O3 8 0.0569 0.0980 0.4350 1
O O4 8 0.1032 0.0107 0.7128 1
O O5 8 0.1703 0.2095 0.0589 1
O O6 8 0.1902 0.2416 0.6009 1
O O7 4 0.0000 0.3646 0.7500 1
]
|
2.55
|
0.0
|
0.5101
|
0.0
|
MP
|
Tb3Se2ClO8
|
data_[Tb12Se8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4286]
_cell_length_b [15.3077]
_cell_length_c [10.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb3Se2ClO8]
_chemical_formula_sum '[Tb12 Se8 Cl4 O32]'
_cell_volume [907.2004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.0191 0.0750 0.1357 1
Tb Tb1 4 0.0296 0.2500 0.3566 1
Se Se2 8 0.0496 0.5998 0.3751 1
Cl Cl3 4 0.0828 0.2500 0.0072 1
O O4 8 0.1140 0.0112 0.6843 1
O O5 8 0.1168 0.1310 0.4989 1
O O6 8 0.1928 0.0488 0.9412 1
O O7 8 0.2264 0.6574 0.7505 1
]
|
4.086
|
0.0
|
0.623
|
0.0
|
MP
|
SnH21C7S4N(O3F)2
|
data_[Sn2H42C14S8N2O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8232]
_cell_length_b [10.2561]
_cell_length_c [13.9804]
_cell_angle_alpha [96.9777]
_cell_angle_beta [102.6203]
_cell_angle_gamma [108.8606]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH21C7S4N(O3F)2]
_chemical_formula_sum '[Sn2 H42 C14 S8 N2 O12 F4]'
_cell_volume [1013.1903]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3769 0.7461 0.2168 1
H H1 2 0.0013 0.6029 0.1853 1
H H2 2 0.0069 0.4460 0.6283 1
H H3 2 0.0601 0.3518 0.5284 1
H H4 2 0.0738 0.5500 0.0790 1
H H5 2 0.1188 0.9184 0.5487 1
H H6 2 0.1215 0.4810 0.1893 1
H H7 2 0.1508 0.1832 0.9031 1
H H8 2 0.1632 0.1892 0.0333 1
H H9 2 0.1639 0.6241 0.4930 1
H H10 2 0.2386 0.3518 0.9899 1
H H11 2 0.2571 0.2283 0.7269 1
H H12 2 0.2826 0.9787 0.2157 1
H H13 2 0.2911 0.6461 0.8520 1
H H14 2 0.3180 0.0221 0.5116 1
H H15 2 0.3290 0.8761 0.5713 1
H H16 2 0.3391 0.9359 0.1015 1
H H17 2 0.3551 0.2510 0.6224 1
H H18 2 0.4028 0.3998 0.7182 1
H H19 2 0.4420 0.5464 0.8844 1
H H20 2 0.4774 0.9731 0.7854 1
H H21 2 0.4839 0.3033 0.1730 1
C C22 2 0.0518 0.6395 0.4384 1
C C23 2 0.1108 0.5739 0.1610 1
C C24 2 0.2293 0.2416 0.9797 1
C C25 2 0.2395 0.9170 0.5212 1
C C26 2 0.3788 0.2869 0.7028 1
C C27 2 0.3817 0.9464 0.1831 1
C C28 2 0.4360 0.6506 0.8778 1
S S29 2 0.0277 0.8172 0.7780 1
S S30 2 0.1502 0.8021 0.4000 1
S S31 2 0.3200 0.2884 0.3630 1
S S32 2 0.4620 0.2366 0.0003 1
N N33 2 0.1949 0.2381 0.2492 1
O O34 2 0.1005 0.8460 0.8852 1
O O35 2 0.1080 0.7459 0.7157 1
O O36 2 0.2420 0.2116 0.4326 1
O O37 2 0.3282 0.7962 0.3720 1
O O38 2 0.4473 0.6734 0.0688 1
O O39 2 0.4881 0.6850 0.6364 1
F F40 2 0.0818 0.9751 0.7516 1
F F41 2 0.3130 0.4442 0.3949 1
]
|
4.774
|
0.325
|
0.6616
|
0.2208
|
MP
|
NaV4Bi13O30
|
data_[Na8V32Bi104O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [20.1922]
_cell_length_b [11.6909]
_cell_length_c [28.2085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaV4Bi13O30]
_chemical_formula_sum '[Na8 V32 Bi104 O240]'
_cell_volume [6220.6774]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0532 0.3442 0.3137 1
Na Na1 4 0.0566 0.8590 0.8151 1
V V2 4 0.0396 0.5003 0.9368 1
V V3 4 0.0397 0.7204 0.4428 1
V V4 4 0.0955 0.7266 0.1880 1
V V5 4 0.0992 0.5159 0.6905 1
V V6 4 0.1354 0.0028 0.0554 1
V V7 4 0.1403 0.2114 0.5532 1
V V8 4 0.2222 0.5107 0.3116 1
V V9 4 0.2304 0.7060 0.8163 1
Bi Bi10 4 0.0196 0.3755 0.4303 1
Bi Bi11 4 0.0259 0.0630 0.4334 1
Bi Bi12 4 0.0302 0.8385 0.9393 1
Bi Bi13 4 0.0354 0.1760 0.9360 1
Bi Bi14 4 0.0577 0.0191 0.3037 1
Bi Bi15 4 0.0606 0.6923 0.3090 1
Bi Bi16 4 0.0633 0.1814 0.8054 1
Bi Bi17 4 0.0721 0.5118 0.8072 1
Bi Bi18 4 0.0871 0.3689 0.1847 1
Bi Bi19 4 0.0976 0.8459 0.6923 1
Bi Bi20 4 0.1015 0.1598 0.6861 1
Bi Bi21 4 0.1078 0.0559 0.1912 1
Bi Bi22 4 0.1412 0.6553 0.0676 1
Bi Bi23 4 0.1422 0.8725 0.5690 1
Bi Bi24 4 0.1454 0.3369 0.0601 1
Bi Bi25 4 0.1514 0.5413 0.5709 1
Bi Bi26 4 0.1772 0.9971 0.9256 1
Bi Bi27 4 0.1856 0.5399 0.4387 1
Bi Bi28 4 0.1904 0.2249 0.4246 1
Bi Bi29 4 0.1937 0.6662 0.9408 1
Bi Bi30 4 0.1948 0.8964 0.4348 1
Bi Bi31 4 0.2127 0.3170 0.9352 1
Bi Bi32 4 0.2199 0.0223 0.8047 1
Bi Bi33 4 0.2209 0.1955 0.3025 1
Bi Bi34 4 0.2306 0.8684 0.3125 1
Bi Bi35 4 0.2313 0.3536 0.8147 1
O O36 4 0.0038 0.2186 0.3889 1
O O37 4 0.0056 0.3700 0.2189 1
O O38 4 0.0090 0.8507 0.7195 1
O O39 4 0.0199 0.1727 0.7198 1
O O40 4 0.0204 0.0316 0.2187 1
O O41 4 0.0216 0.4560 0.6474 1
O O42 4 0.0278 0.2032 0.1425 1
O O43 4 0.0339 0.8184 0.1456 1
O O44 4 0.0356 0.0033 0.6435 1
O O45 4 0.0416 0.4417 0.0699 1
O O46 4 0.0436 0.5141 0.8758 1
O O47 4 0.0514 0.7155 0.5738 1
O O48 4 0.0519 0.6538 0.2235 1
O O49 4 0.0536 0.6342 0.9663 1
O O50 4 0.0592 0.0080 0.9179 1
O O51 4 0.0610 0.7348 0.3882 1
O O52 4 0.0610 0.0786 0.0557 1
O O53 4 0.0726 0.6389 0.7134 1
O O54 4 0.0773 0.8429 0.4793 1
O O55 4 0.0789 0.2400 0.4918 1
O O56 4 0.0801 0.5930 0.4723 1
O O57 4 0.1067 0.4070 0.9727 1
O O58 4 0.1090 0.8685 0.0248 1
O O59 4 0.1143 0.0782 0.5687 1
O O60 4 0.1180 0.3848 0.4172 1
O O61 4 0.1181 0.8111 0.9160 1
O O62 4 0.1221 0.0459 0.4157 1
O O63 4 0.1278 0.4206 0.7413 1
O O64 4 0.1291 0.2199 0.2313 1
O O65 4 0.1321 0.1910 0.9121 1
O O66 4 0.1322 0.6367 0.1555 1
O O67 4 0.1324 0.3166 0.5939 1
O O68 4 0.1333 0.0039 0.7322 1
O O69 4 0.1400 0.8260 0.3312 1
O O70 4 0.1429 0.0058 0.8420 1
O O71 4 0.1494 0.2201 0.3428 1
O O72 4 0.1503 0.3854 0.8477 1
O O73 4 0.1608 0.8198 0.2260 1
O O74 4 0.1623 0.5392 0.3423 1
O O75 4 0.1632 0.5430 0.6632 1
O O76 4 0.1684 0.0262 0.2791 1
O O77 4 0.1695 0.1941 0.7814 1
O O78 4 0.1734 0.6620 0.8473 1
O O79 4 0.1793 0.4379 0.2545 1
O O80 4 0.1798 0.0826 0.0233 1
O O81 4 0.1865 0.8139 0.7724 1
O O82 4 0.1916 0.2718 0.1427 1
O O83 4 0.1917 0.9775 0.1162 1
O O84 4 0.1975 0.4944 0.0895 1
O O85 4 0.2033 0.7054 0.5890 1
O O86 4 0.2093 0.9147 0.6532 1
O O87 4 0.2134 0.6751 0.0236 1
O O88 4 0.2185 0.5131 0.5219 1
O O89 4 0.2257 0.2104 0.5503 1
O O90 4 0.2345 0.9043 0.5480 1
O O91 4 0.2374 0.7403 0.1167 1
O O92 4 0.2414 0.3139 0.0438 1
O O93 4 0.2428 0.1379 0.6992 1
O O94 4 0.2439 0.9677 0.3835 1
O O95 4 0.2483 0.0958 0.2160 1
]
|
2.814
|
0.0
|
0.5331
|
0.0
|
MP
|
Li2CuPO4
|
data_[Li8Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1659]
_cell_length_b [10.9170]
_cell_length_c [7.9717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CuPO4]
_chemical_formula_sum '[Li8 Cu4 P4 O16]'
_cell_volume [345.8598]
_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 0.3023 0.6645 0.4986 1
Li Li1 4 0.4455 0.5725 0.2441 1
Cu Cu2 4 0.2138 0.1710 0.5010 1
P P3 4 0.0493 0.5875 0.7467 1
O O4 4 0.0636 0.5442 0.2510 1
O O5 4 0.1733 0.6591 0.9553 1
O O6 4 0.2653 0.1525 0.9619 1
O O7 4 0.3393 0.5819 0.7347 1
]
|
1.592
|
0.066
|
0.406
|
0.0675
|
MP
|
Cs2NiO2
|
data_[Cs4Ni2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4949]
_cell_length_b [4.4949]
_cell_length_c [13.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2NiO2]
_chemical_formula_sum '[Cs4 Ni2 O4]'
_cell_volume [275.3922]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.3467 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1263 1
]
|
2.634
|
0.0
|
0.5177
|
0.0
|
MP
|
KNaCu(Si2O5)2
|
data_[K2Na2Cu2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0400]
_cell_length_b [8.1605]
_cell_length_c [9.9156]
_cell_angle_alpha [105.8525]
_cell_angle_beta [99.5806]
_cell_angle_gamma [113.6859]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNaCu(Si2O5)2]
_chemical_formula_sum '[K2 Na2 Cu2 Si8 O20]'
_cell_volume [476.5290]
_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 0.1668 0.7982 0.4962 1
Na Na1 2 0.1638 0.1238 0.9089 1
Si Si2 2 0.0660 0.3534 0.2216 1
Si Si3 2 0.3125 0.1730 0.3570 1
Cu Cu4 2 0.3323 0.8631 0.0870 1
Si Si5 2 0.3438 0.6166 0.7761 1
Si Si6 2 0.4610 0.2898 0.7103 1
O O7 2 0.0531 0.8019 0.9444 1
O O8 2 0.0890 0.5673 0.7050 1
O O9 2 0.1332 0.2538 0.3335 1
O O10 2 0.2160 0.9545 0.2456 1
O O11 2 0.2821 0.5510 0.2438 1
O O12 2 0.3268 0.4059 0.7692 1
O O13 2 0.3591 0.1844 0.5283 1
O O14 2 0.4200 0.1187 0.7701 1
O O15 2 0.4560 0.6715 0.6504 1
O O16 2 0.4662 0.7861 0.9358 1
]
|
0.819
|
0.009
|
0.2799
|
0.014
|
MP
|
AlTl(MoO4)2
|
data_[Al1Tl1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6431]
_cell_length_b [5.6431]
_cell_length_c [7.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [AlTl(MoO4)2]
_chemical_formula_sum '[Al1 Tl1 Mo2 O8]'
_cell_volume [210.9031]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.3333 0.6667 0.7804 1
O O3 6 0.1574 0.3148 0.8530 1
O O4 2 0.3333 0.6667 0.5510 1
]
|
3.87
|
0.0
|
0.6097
|
0.0
|
MP
|
Ti4FeBi3O14
|
data_[Ti12Fe3Bi9O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2825]
_cell_length_b [7.2825]
_cell_length_c [17.6139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti4FeBi3O14]
_chemical_formula_sum '[Ti12 Fe3 Bi9 O42]'
_cell_volume [808.9886]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 9 0.0000 0.5000 0.5000 1
Ti Ti1 3 -0.0000 -0.0000 0.0000 1
Fe Fe2 3 0.0000 0.0000 0.5000 1
Bi Bi3 9 0.0000 0.5000 0.0000 1
O O4 18 0.0631 0.5316 0.6099 1
O O5 18 0.0656 0.5328 0.8577 1
O O6 6 0.0000 0.0000 0.3920 1
]
|
1.273
|
0.084
|
0.3606
|
0.0813
|
MP
|
GdZnPO
|
data_[Gd6Zn6P6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9355]
_cell_length_b [3.9355]
_cell_length_c [30.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GdZnPO]
_chemical_formula_sum '[Gd6 Zn6 P6 O6]'
_cell_volume [411.1440]
_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
[
Gd Gd0 6 0.0000 0.0000 0.3804 1
Zn Zn1 6 0.0000 0.0000 0.1963 1
P P2 6 0.0000 0.0000 0.1125 1
O O3 6 0.0000 0.0000 0.3053 1
]
|
0.576
|
0.0
|
0.2248
|
0.0
|
MP
|
Ho3Cu3Sb4
|
data_[Ho12Cu12Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5608]
_cell_length_b [9.5608]
_cell_length_c [9.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ho3Cu3Sb4]
_chemical_formula_sum '[Ho12 Cu12 Sb16]'
_cell_volume [873.9346]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 12 0.0000 0.2500 0.8750 1
Cu Cu1 12 0.0000 0.2500 0.3750 1
Sb Sb2 16 0.0799 0.5799 0.9201 1
]
|
0.314
|
0.0
|
0.1495
|
0.0
|
MP
|
GaGeS4
|
data_[Ga8Ge8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.0366]
_cell_length_b [16.0497]
_cell_length_c [12.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaGeS4]
_chemical_formula_sum '[Ga8 Ge8 S32]'
_cell_volume [2455.1455]
_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
[
Ga Ga0 4 0.0411 0.2655 0.8633 1
Ga Ga1 4 0.0849 0.3909 0.1371 1
Ge Ge2 4 0.0755 0.4850 0.8693 1
Ge Ge3 4 0.3008 0.3579 0.1300 1
S S4 4 0.0216 0.4944 0.4952 1
S S5 4 0.0228 0.3944 0.2574 1
S S6 4 0.2254 0.2409 0.0056 1
S S7 4 0.2561 0.4736 0.9996 1
S S8 4 0.2699 0.3725 0.2818 1
S S9 4 0.4773 0.3572 0.2442 1
S S10 4 0.4841 0.1209 0.2181 1
S S11 4 0.4905 0.2237 0.4984 1
]
|
0.011
|
0.156
|
0.0114
|
0.1299
|
MP
|
NaMgF3
|
data_[Na4Mg4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5737]
_cell_length_b [7.7681]
_cell_length_c [5.4247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMgF3]
_chemical_formula_sum '[Na4 Mg4 F12]'
_cell_volume [234.8730]
_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 0.0477 0.2500 0.9881 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
F F2 8 0.2049 0.5483 0.2024 1
F F3 4 0.0301 0.7500 0.5922 1
]
|
6.753
|
0.0
|
0.7491
|
0.0
|
MP
|
Na2SnO3
|
data_[Na8Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [5.5941]
_cell_length_b [5.5941]
_cell_length_c [11.1842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Na2SnO3]
_chemical_formula_sum '[Na8 Sn4 O12]'
_cell_volume [303.1058]
_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 6 0.0000 0.3221 0.7500 1
Na Na1 2 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.3333 0.6667 0.0000 1
O O3 12 0.0000 0.3685 0.1055 1
]
|
2.258
|
0.021
|
0.4823
|
0.0275
|
MP
|
LiFeF3
|
data_[Li4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.1348]
_cell_length_b [5.2360]
_cell_length_c [5.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [226.3292]
_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 0.4497 0.2451 0.0987 1
Fe Fe1 4 0.2407 0.2499 0.4726 1
F F2 4 0.1808 0.1046 0.7560 1
F F3 4 0.3405 0.4308 0.2700 1
F F4 4 0.4903 0.0950 0.7674 1
]
|
3.587
|
0.024
|
0.5911
|
0.0305
|
MP
|
Li2TiMnO4
|
data_[Li2Ti1Mn1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2197]
_cell_length_b [3.0075]
_cell_length_c [5.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2TiMnO4]
_chemical_formula_sum '[Li2 Ti1 Mn1 O4]'
_cell_volume [78.7072]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Ti Ti2 1 0.5000 0.0000 0.5000 1
Mn Mn3 1 0.5000 0.5000 0.0000 1
O O4 2 0.2665 0.5000 0.2769 1
O O5 2 0.2756 0.0000 0.7251 1
]
|
0.4
|
0.08
|
0.1766
|
0.0783
|
MP
|
InP2H9(NO4)2
|
data_[In8P16H72N16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.3259]
_cell_length_b [17.8223]
_cell_length_c [9.7554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [InP2H9(NO4)2]
_chemical_formula_sum '[In8 P16 H72 N16 O64]'
_cell_volume [1621.4275]
_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
[
In In0 8 0.0000 0.0000 0.3981 1
P P1 16 0.0374 0.2020 0.3737 1
H H2 16 0.0387 0.1015 0.7139 1
H H3 16 0.0806 0.4102 0.3492 1
H H4 16 0.1001 0.3413 0.2328 1
H H5 16 0.1221 0.1824 0.9352 1
H H6 8 0.0000 0.0000 0.0252 1
N N7 16 0.0673 0.3957 0.2460 1
O O8 16 0.0155 0.3769 0.9121 1
O O9 16 0.0819 0.2486 0.4999 1
O O10 16 0.0842 0.4482 0.5189 1
O O11 16 0.0882 0.2521 0.8095 1
]
|
3.766
|
0.009
|
0.603
|
0.014
|
MP
|
Li4Ti(TeO4)3
|
data_[Li4Ti1Te3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.0656]
_cell_length_b [8.8176]
_cell_length_c [5.2126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li4Ti(TeO4)3]
_chemical_formula_sum '[Li4 Ti1 Te3 O12]'
_cell_volume [232.3347]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.3041 0.0000 1
Li Li1 1 0.0000 0.6965 0.5000 1
Li Li2 1 0.5000 0.1319 0.0000 1
Li Li3 1 0.5000 0.8290 0.5000 1
Ti Ti4 1 0.0000 0.8952 0.0000 1
Te Te5 1 0.0000 0.0792 0.5000 1
Te Te6 1 0.5000 0.3963 0.5000 1
Te Te7 1 0.5000 0.5985 0.0000 1
O O8 2 0.1964 0.9117 0.6851 1
O O9 2 0.2090 0.0587 0.2000 1
O O10 2 0.2169 0.2270 0.6885 1
O O11 2 0.2656 0.7491 0.1367 1
O O12 2 0.2837 0.4391 0.1474 1
O O13 2 0.2975 0.5786 0.6674 1
]
|
1.641
|
0.03
|
0.4124
|
0.0364
|
MP
|
Li24Mn11CrO36
|
data_[Li48Mn22Cr2O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.0124]
_cell_length_b [8.6463]
_cell_length_c [9.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li24Mn11CrO36]
_chemical_formula_sum '[Li48 Mn22 Cr2 O72]'
_cell_volume [1244.6515]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0798 0.0887 0.7482 1
Li Li1 4 0.0803 0.9159 0.2506 1
Li Li2 4 0.0814 0.2533 0.2512 1
Li Li3 4 0.0825 0.5930 0.2492 1
Li Li4 4 0.0840 0.7534 0.7488 1
Li Li5 4 0.0847 0.4125 0.7538 1
Li Li6 4 0.1648 0.2499 0.9987 1
Li Li7 4 0.1660 0.7511 0.4988 1
Li Li8 4 0.2474 0.4097 0.2499 1
Li Li9 4 0.2478 0.5873 0.7505 1
Li Li10 4 0.2493 0.7466 0.2503 1
Li Li11 2 0.0000 0.2514 0.5000 1
Li Li12 2 0.0000 0.7513 0.0000 1
Mn Mn13 4 0.1656 0.5838 0.0004 1
Mn Mn14 4 0.1670 0.4171 0.5022 1
Mn Mn15 4 0.1672 0.0832 0.4991 1
Mn Mn16 4 0.1678 0.9170 0.9988 1
Mn Mn17 2 0.0000 0.0837 0.0000 1
Mn Mn18 2 0.0000 0.4181 0.0000 1
Mn Mn19 2 0.0000 0.9186 0.5000 1
Cr Cr20 2 0.0000 0.5810 0.5000 1
O O21 4 0.0333 0.2513 0.8864 1
O O22 4 0.0339 0.7525 0.3861 1
O O23 4 0.0461 0.5726 0.8885 1
O O24 4 0.0462 0.9301 0.8878 1
O O25 4 0.0464 0.0749 0.3892 1
O O26 4 0.0477 0.4313 0.3886 1
O O27 4 0.1182 0.4296 0.1131 1
O O28 4 0.1196 0.9296 0.6115 1
O O29 4 0.1203 0.5704 0.6143 1
O O30 4 0.1208 0.0713 0.1114 1
O O31 4 0.1307 0.2501 0.6153 1
O O32 4 0.1308 0.7510 0.1139 1
O O33 4 0.2010 0.7513 0.8864 1
O O34 4 0.2013 0.2507 0.3872 1
O O35 4 0.2126 0.4282 0.8891 1
O O36 4 0.2134 0.5720 0.3891 1
O O37 4 0.2138 0.9278 0.3867 1
O O38 4 0.2152 0.0715 0.8872 1
]
|
1.25
|
0.008
|
0.357
|
0.0128
|
MP
|
LuMn2O5
|
data_[Lu4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.2298]
_cell_length_b [8.4731]
_cell_length_c [5.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [LuMn2O5]
_chemical_formula_sum '[Lu4 Mn8 O20]'
_cell_volume [352.9381]
_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
[
Lu Lu0 4 0.1371 0.1696 0.0000 1
Mn Mn1 4 0.0000 0.5000 0.2520 1
Mn Mn2 4 0.0873 0.8476 0.5000 1
O O3 8 0.1112 0.7070 0.2366 1
O O4 4 0.0000 0.0000 0.2657 1
O O5 4 0.1506 0.4283 0.5000 1
O O6 4 0.1663 0.4399 0.0000 1
]
|
0.736
|
0.0
|
0.2623
|
0.0
|
MP
|
Ar
|
data_[Ar2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ar 3.24 0.7100 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9876]
_cell_length_b [3.9876]
_cell_length_c [6.5384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ar]
_chemical_formula_sum '[Ar2]'
_cell_volume [90.0375]
_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
[
Ar Ar0 2 0.3333 0.6667 0.2500 1
]
|
8.49
|
0.003
|
0.8077
|
0.0058
|
MP
|
Y2MgS4
|
data_[Y8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6284]
_cell_length_b [3.8541]
_cell_length_c [13.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2MgS4]
_chemical_formula_sum '[Y8 Mg4 S16]'
_cell_volume [656.3423]
_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 0.1176 0.2500 0.9246 1
Y Y1 4 0.1387 0.2500 0.2951 1
Mg Mg2 4 0.1111 0.7500 0.5478 1
S S3 4 0.0088 0.7500 0.3850 1
S S4 4 0.0275 0.2500 0.1167 1
S S5 4 0.2249 0.2500 0.7514 1
S S6 4 0.2373 0.2500 0.4842 1
]
|
1.949
|
0.064
|
0.4495
|
0.0659
|
MP
|
FeAgO2
|
data_[Fe3Ag3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9478]
_cell_length_b [2.9478]
_cell_length_c [18.2711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [FeAgO2]
_chemical_formula_sum '[Fe3 Ag3 O6]'
_cell_volume [137.4960]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.9985 1
Ag Ag1 3 0.0000 0.0000 0.1600 1
O O2 3 0.0000 0.0000 0.2793 1
O O3 3 0.0000 0.0000 0.7211 1
]
|
0.556
|
0.164
|
0.2197
|
0.1348
|
MP
|
Li2MnCoO4
|
data_[Li4Mn2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0599]
_cell_length_b [5.1335]
_cell_length_c [5.9526]
_cell_angle_alpha [72.8717]
_cell_angle_beta [89.9319]
_cell_angle_gamma [80.6227]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnCoO4]
_chemical_formula_sum '[Li4 Mn2 Co2 O8]'
_cell_volume [145.6089]
_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 0.4963 0.5020 0.7460 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.0000 0.5000 0.5000 1
Mn Mn3 2 0.2494 0.0008 0.8737 1
Co Co4 2 0.2502 0.9994 0.3805 1
O O5 2 0.1082 0.7752 0.1653 1
O O6 2 0.1351 0.7688 0.7051 1
O O7 2 0.3633 0.2362 0.5861 1
O O8 2 0.3942 0.2214 0.0547 1
]
|
1.131
|
0.022
|
0.3377
|
0.0285
|
MP
|
K2Er(NO3)5
|
data_[K8Er4N20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0991]
_cell_length_b [12.1990]
_cell_length_c [14.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Er(NO3)5]
_chemical_formula_sum '[K8 Er4 N20 O60]'
_cell_volume [1400.9079]
_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 0.2023 0.1616 0.9716 1
K K1 4 0.3690 0.6131 0.8918 1
Er Er2 4 0.2509 0.5514 0.2324 1
N N3 4 0.0873 0.0875 0.3769 1
N N4 4 0.1291 0.6436 0.3872 1
N N5 4 0.2415 0.1832 0.7058 1
N N6 4 0.4013 0.6909 0.1139 1
N N7 4 0.4143 0.0121 0.1584 1
O O8 4 0.0255 0.6627 0.1327 1
O O9 4 0.0394 0.5051 0.8376 1
O O10 4 0.0874 0.6846 0.4561 1
O O11 4 0.1146 0.5411 0.3675 1
O O12 4 0.1914 0.7021 0.3288 1
O O13 4 0.2282 0.1335 0.7823 1
O O14 4 0.2315 0.2164 0.1979 1
O O15 4 0.2345 0.1027 0.4213 1
O O16 4 0.2654 0.1206 0.6387 1
O O17 4 0.2718 0.5087 0.6128 1
O O18 4 0.3439 0.5946 0.0859 1
O O19 4 0.3920 0.7170 0.1978 1
O O20 4 0.4600 0.7473 0.5616 1
O O21 4 0.4635 0.5127 0.7465 1
O O22 4 0.4732 0.5609 0.3774 1
]
|
3.458
|
0.0
|
0.5823
|
0.0
|
MP
|
KNaLi2(SO4)2
|
data_[K4Na4Li8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9986]
_cell_length_b [7.8812]
_cell_length_c [19.3323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KNaLi2(SO4)2]
_chemical_formula_sum '[K4 Na4 Li8 S8 O32]'
_cell_volume [761.5902]
_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 0.0024 0.0566 0.0727 1
Na Na1 4 0.0152 0.2493 0.2762 1
Li Li2 4 0.0048 0.7437 0.9112 1
Li Li3 4 0.0357 0.0993 0.8594 1
S S4 4 0.0079 0.5482 0.0593 1
S S5 4 0.0328 0.9679 0.7068 1
O O6 4 0.0184 0.0663 0.5171 1
O O7 4 0.1103 0.1990 0.4053 1
O O8 4 0.1286 0.8107 0.6713 1
O O9 4 0.1309 0.8909 0.4181 1
O O10 4 0.1317 0.1192 0.6677 1
O O11 4 0.1502 0.9728 0.7776 1
O O12 4 0.1996 0.4616 0.5770 1
O O13 4 0.2349 0.5299 0.2902 1
]
|
5.413
|
0.0
|
0.6931
|
0.0
|
MP
|
Er2TeO2
|
data_[Er4Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9015]
_cell_length_b [3.9015]
_cell_length_c [12.4122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Er2TeO2]
_chemical_formula_sum '[Er4 Te2 O4]'
_cell_volume [188.9316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.3364 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
]
|
0.603
|
0.0
|
0.2315
|
0.0
|
MP
|
Tb7RhI12
|
data_[Tb21Rh3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7716]
_cell_length_b [15.7716]
_cell_length_c [10.9895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7RhI12]
_chemical_formula_sum '[Tb21 Rh3 I36]'
_cell_volume [2367.3361]
_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
[
Tb Tb0 18 0.0436 0.1580 0.8618 1
Tb Tb1 3 0.0000 0.0000 0.5000 1
Rh Rh2 3 0.0000 0.0000 0.0000 1
I I3 18 0.0198 0.5866 0.6574 1
I I4 18 0.0493 0.1761 0.3391 1
]
|
0.166
|
0.0
|
0.0943
|
0.0
|
MP
|
Rb3Dy(PO4)2
|
data_[Rb3Dy1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7482]
_cell_length_b [5.7482]
_cell_length_c [8.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3Dy(PO4)2]
_chemical_formula_sum '[Rb3 Dy1 P2 O8]'
_cell_volume [235.8228]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.7582 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Dy Dy2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3333 0.6667 0.2762 1
O O4 6 0.1855 0.3711 0.3417 1
O O5 2 0.3333 0.6667 0.0904 1
]
|
4.648
|
0.0
|
0.6549
|
0.0
|
MP
|
Sr2La6TiCu3O16
|
data_[Sr4La12Ti2Cu6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.4399]
_cell_length_b [13.0894]
_cell_length_c [10.8679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr2La6TiCu3O16]
_chemical_formula_sum '[Sr4 La12 Ti2 Cu6 O32]'
_cell_volume [773.8466]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1444 0.0000 1
La La1 8 0.0000 0.3592 0.2567 1
La La2 4 0.0000 0.1390 0.5000 1
Ti Ti3 2 0.0000 0.5000 0.0000 1
Cu Cu4 4 0.0000 0.0000 0.2492 1
Cu Cu5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0000 0.1867 0.2557 1
O O7 8 0.2453 0.5000 0.1270 1
O O8 8 0.2485 0.0000 0.3747 1
O O9 4 0.0000 0.3160 0.5000 1
O O10 4 0.0000 0.3415 0.0000 1
]
|
0.045
|
0.064
|
0.0347
|
0.0659
|
MP
|
SrLi4NiO4
|
data_[Sr8Li32Ni8O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1696]
_cell_length_b [17.8789]
_cell_length_c [9.5932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrLi4NiO4]
_chemical_formula_sum '[Sr8 Li32 Ni8 O32]'
_cell_volume [886.6756]
_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 0.2376 0.0173 0.3764 1
Li Li1 8 0.0076 0.6810 0.8297 1
Li Li2 8 0.0932 0.7171 0.5459 1
Li Li3 8 0.1921 0.5921 0.6474 1
Li Li4 8 0.2268 0.6902 0.3121 1
Ni Ni5 8 0.2342 0.6279 0.0462 1
O O6 8 0.1228 0.2171 0.1362 1
O O7 8 0.1451 0.1403 0.4808 1
O O8 8 0.1533 0.1309 0.8415 1
O O9 8 0.2374 0.0213 0.1219 1
]
|
2.726
|
0.086
|
0.5257
|
0.0827
|
MP
|
Tb3Ga5O12
|
data_[Tb24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4433]
_cell_length_b [12.4433]
_cell_length_c [12.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Tb3Ga5O12]
_chemical_formula_sum '[Tb24 Ga40 O96]'
_cell_volume [1926.6775]
_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
[
Tb Tb0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0273 0.9447 0.8498 1
]
|
3.486
|
0.0
|
0.5842
|
0.0
|
MP
|
NaFe2PbF9
|
data_[Na4Fe8Pb4F36]
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
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4375]
_cell_length_b [12.5577]
_cell_length_c [7.7449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaFe2PbF9]
_chemical_formula_sum '[Na4 Fe8 Pb4 F36]'
_cell_volume [722.1157]
_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 0.2500 0.2500 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Pb Pb3 4 0.0000 0.4733 0.2500 1
F F4 8 0.0417 0.1518 0.4616 1
F F5 8 0.0776 0.3533 0.5785 1
F F6 8 0.2039 0.3097 0.2699 1
F F7 8 0.2467 0.4619 0.9763 1
F F8 4 0.0000 0.0254 0.7500 1
]
|
1.198
|
0.0
|
0.3487
|
0.0
|
MP
|
Li3Mn2(PO4)3
|
data_[Li12Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.7140]
_cell_length_b [8.7594]
_cell_length_c [8.7118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Mn2(PO4)3]
_chemical_formula_sum '[Li12 Mn8 P12 O48]'
_cell_volume [937.7083]
_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 0.1982 0.5410 0.8969 1
Li Li1 4 0.2488 0.2372 0.7232 1
Li Li2 2 0.0000 0.1673 0.5000 1
Li Li3 2 0.0000 0.8454 0.0000 1
Mn Mn4 4 0.1033 0.2462 0.8983 1
Mn Mn5 4 0.1066 0.7500 0.3926 1
P P6 4 0.1471 0.8958 0.7952 1
P P7 4 0.1486 0.0976 0.3047 1
P P8 2 0.0000 0.4663 0.5000 1
P P9 2 0.0000 0.5449 0.0000 1
O O10 4 0.0381 0.1553 0.2707 1
O O11 4 0.0474 0.8394 0.7909 1
O O12 4 0.0626 0.5643 0.4417 1
O O13 4 0.0634 0.4478 0.9404 1
O O14 4 0.0862 0.6523 0.1531 1
O O15 4 0.0875 0.3611 0.6561 1
O O16 4 0.1453 0.8596 0.6232 1
O O17 4 0.1523 0.9175 0.3047 1
O O18 4 0.1626 0.1345 0.1467 1
O O19 4 0.1644 0.0745 0.8214 1
O O20 4 0.2347 0.1650 0.4917 1
O O21 4 0.2442 0.8246 0.9803 1
]
|
0.582
|
0.056
|
0.2263
|
0.0594
|
MP
|
Li7NbO6
|
data_[Li21Nb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6103]
_cell_length_b [5.6103]
_cell_length_c [14.7742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7NbO6]
_chemical_formula_sum '[Li21 Nb3 O18]'
_cell_volume [402.7300]
_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 0.0095 0.3887 0.1142 1
Li Li1 9 0.0168 0.7295 0.2188 1
Li Li2 3 0.0000 0.0000 0.6546 1
Nb Nb3 3 0.0000 0.0000 0.0002 1
O O4 9 0.0478 0.6759 0.7475 1
O O5 9 0.0545 0.3540 0.5848 1
]
|
3.538
|
0.036
|
0.5878
|
0.042
|
MP
|
Cs2HgSe
|
data_[Cs4Hg2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.3957]
_cell_length_b [14.3575]
_cell_length_c [18.7752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs2HgSe]
_chemical_formula_sum '[Cs4 Hg2 Se2]'
_cell_volume [3611.0181]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2139 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Se Se2 2 0.0000 0.0000 0.0000 1
]
|
0.803
|
0.596
|
0.2766
|
0.3314
|
MP
|
Ca8H3N4
|
data_[Ca40H15N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1813]
_cell_length_b [7.1830]
_cell_length_c [29.6356]
_cell_angle_alpha [96.9174]
_cell_angle_beta [90.0410]
_cell_angle_gamma [119.9434]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca8H3N4]
_chemical_formula_sum '[Ca40 H15 N20]'
_cell_volume [1311.7230]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0178 0.0835 0.6527 1
Ca Ca1 2 0.0298 0.5650 0.1472 1
Ca Ca2 2 0.0334 0.1138 0.1480 1
Ca Ca3 2 0.0514 0.6062 0.6575 1
Ca Ca4 2 0.1438 0.7937 0.9424 1
Ca Ca5 2 0.1663 0.2861 0.4523 1
Ca Ca6 2 0.1692 0.8350 0.4528 1
Ca Ca7 2 0.1805 0.3139 0.9480 1
Ca Ca8 2 0.2178 0.4836 0.2528 1
Ca Ca9 2 0.2308 0.9650 0.7472 1
Ca Ca10 2 0.2338 0.5140 0.7477 1
Ca Ca11 2 0.2514 0.0062 0.2575 1
Ca Ca12 2 0.3486 0.1938 0.5425 1
Ca Ca13 2 0.3650 0.2350 0.0528 1
Ca Ca14 2 0.3654 0.6835 0.0531 1
Ca Ca15 2 0.3822 0.7165 0.5473 1
Ca Ca16 2 0.4180 0.8834 0.8531 1
Ca Ca17 2 0.4308 0.3650 0.3473 1
Ca Ca18 2 0.4338 0.9140 0.3477 1
Ca Ca19 2 0.4500 0.4062 0.8575 1
H H20 2 0.1000 0.2000 0.8000 1
H H21 2 0.1991 0.9000 0.1000 1
H H22 2 0.2000 0.9000 0.6000 1
H H23 2 0.3000 0.6000 0.4000 1
H H24 2 0.3999 0.3000 0.2000 1
H H25 2 0.4000 0.3000 0.7000 1
H H26 1 0.0000 0.0000 0.0000 1
H H27 1 0.0000 0.5000 0.0000 1
H H28 1 0.0000 0.5000 0.5000 1
N N29 2 0.0999 0.7000 0.8000 1
N N30 2 0.1000 0.2000 0.3000 1
N N31 2 0.1000 0.7000 0.3000 1
N N32 2 0.2000 0.3999 0.1001 1
N N33 2 0.2997 0.1000 0.9000 1
N N34 2 0.2999 0.5999 0.9002 1
N N35 2 0.3000 0.1000 0.4000 1
N N36 2 0.4000 0.8000 0.7000 1
N N37 1 0.0000 0.0000 0.5000 1
N N38 1 0.5000 0.0000 0.5000 1
N N39 1 0.5000 0.5000 0.0000 1
N N40 1 0.5000 0.5000 0.5000 1
]
|
0.477
|
0.052
|
0.1988
|
0.056
|
MP
|
Ho4GaSbS9
|
data_[Ho32Ga8Sb8S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [13.5069]
_cell_length_b [13.8390]
_cell_length_c [14.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Ho4GaSbS9]
_chemical_formula_sum '[Ho32 Ga8 Sb8 S72]'
_cell_volume [2629.3506]
_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
[
Ho Ho0 8 0.1006 0.1709 0.9911 1
Ho Ho1 8 0.1037 0.1106 0.4402 1
Ho Ho2 8 0.1834 0.1657 0.7087 1
Ho Ho3 8 0.1875 0.3903 0.4819 1
Ga Ga4 8 0.0913 0.3945 0.2184 1
Sb Sb5 8 0.1132 0.4189 0.7506 1
S S6 8 0.0120 0.1958 0.8122 1
S S7 8 0.0685 0.2536 0.5650 1
S S8 8 0.0819 0.0953 0.2431 1
S S9 8 0.0990 0.4106 0.9261 1
S S10 8 0.1906 0.2999 0.1218 1
S S11 8 0.1971 0.4887 0.3075 1
S S12 8 0.2452 0.2334 0.3762 1
S S13 8 0.2483 0.0576 0.0608 1
S S14 4 0.0000 0.0000 0.6247 1
S S15 4 0.0000 0.0000 0.9998 1
]
|
2.012
|
0.005
|
0.4565
|
0.0088
|
MP
|
CsH7O4
|
data_[Cs4H28O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7720]
_cell_length_b [6.0824]
_cell_length_c [12.4611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsH7O4]
_chemical_formula_sum '[Cs4 H28 O16]'
_cell_volume [530.8581]
_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 0.3363 0.1478 0.2663 1
H H1 4 0.0723 0.6120 0.2361 1
H H2 4 0.0753 0.1921 0.8692 1
H H3 4 0.1387 0.6644 0.0863 1
H H4 4 0.1468 0.5302 0.9811 1
H H5 4 0.1923 0.6251 0.4401 1
H H6 4 0.3838 0.6311 0.3931 1
H H7 4 0.3892 0.1243 0.0183 1
O O8 4 0.0025 0.1683 0.3608 1
O O9 4 0.1979 0.5126 0.3852 1
O O10 4 0.2146 0.6480 0.0509 1
O O11 4 0.4949 0.6974 0.4008 1
]
|
4.752
|
0.0
|
0.6604
|
0.0
|
MP
|
CrP2O7
|
data_[Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6688]
_cell_length_b [5.1588]
_cell_length_c [13.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrP2O7]
_chemical_formula_sum '[Cr4 P8 O28]'
_cell_volume [532.1177]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2728 0.2434 0.0345 1
P P1 4 0.1611 0.7406 0.6398 1
P P2 4 0.3122 0.7307 0.8861 1
O O3 4 0.0244 0.2367 0.4465 1
O O4 4 0.1617 0.7236 0.2611 1
O O5 4 0.2356 0.0323 0.1449 1
O O6 4 0.2706 0.5449 0.1254 1
O O7 4 0.2736 0.5800 0.4591 1
O O8 4 0.2989 0.0510 0.4184 1
O O9 4 0.4804 0.7223 0.3774 1
]
|
0.303
|
0.033
|
0.1458
|
0.0392
|
MP
|
ZnH3CNO3
|
data_[Zn4H12C4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.2907]
_cell_length_b [7.7278]
_cell_length_c [5.5856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ZnH3CNO3]
_chemical_formula_sum '[Zn4 H12 C4 N4 O12]'
_cell_volume [401.0278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1447 0.8344 0.7088 1
H H1 4 0.0377 0.3525 0.9841 1
H H2 4 0.0794 0.7265 0.2862 1
H H3 4 0.1215 0.5558 0.4500 1
C C4 4 0.1235 0.1418 0.4435 1
N N5 4 0.0691 0.6723 0.4532 1
O O6 4 0.0120 0.8989 0.9692 1
O O7 4 0.1582 0.2787 0.3226 1
O O8 4 0.2211 0.0470 0.5425 1
]
|
3.683
|
0.0
|
0.5976
|
0.0
|
MP
|
Na3Fe2(AsO4)3
|
data_[Na24Fe16As24O96]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4262]
_cell_length_b [12.4262]
_cell_length_c [12.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na3Fe2(AsO4)3]
_chemical_formula_sum '[Na24 Fe16 As24 O96]'
_cell_volume [1918.7268]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 24 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
As As2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0381 0.9518 0.8475 1
]
|
2.274
|
0.0
|
0.4839
|
0.0
|
MP
|
CdPSe3
|
data_[Cd6P6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6275]
_cell_length_b [6.6275]
_cell_length_c [21.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdPSe3]
_chemical_formula_sum '[Cd6 P6 Se18]'
_cell_volume [812.7463]
_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
[
Cd Cd0 6 0.0000 0.0000 0.1686 1
P P1 6 0.0000 0.0000 0.4465 1
Se Se2 18 0.0052 0.6827 0.5841 1
]
|
1.049
|
0.0
|
0.3236
|
0.0
|
MP
|
Eu2YTaO6
|
data_[Eu8Y4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4271]
_cell_length_b [8.4271]
_cell_length_c [8.4271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2YTaO6]
_chemical_formula_sum '[Eu8 Y4 Ta4 O24]'
_cell_volume [598.4629]
_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
[
Eu Eu0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2373 1
]
|
0.536
|
0.065
|
0.2146
|
0.0667
|
MP
|
K5Se3
|
data_[K20Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.0407]
_cell_length_b [13.0407]
_cell_length_c [6.1905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [K5Se3]
_chemical_formula_sum '[K20 Se12]'
_cell_volume [1052.7598]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0895 0.2156 0.0000 1
K K1 8 0.0914 0.7749 0.5000 1
K K2 4 0.0000 0.5000 0.2500 1
Se Se3 8 0.1528 0.6560 0.0000 1
Se Se4 4 0.0000 0.0000 0.2973 1
]
|
0.429
|
0.031
|
0.1852
|
0.0374
|
MP
|
Tm(CuTe)3
|
data_[Tm4Cu12Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.7260]
_cell_length_b [7.5975]
_cell_length_c [6.9061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tm(CuTe)3]
_chemical_formula_sum '[Tm4 Cu12 Te12]'
_cell_volume [667.7257]
_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
[
Tm Tm0 4 0.1630 0.7515 0.2349 1
Cu Cu1 4 0.1666 0.1188 0.3713 1
Cu Cu2 4 0.1779 0.3805 0.1235 1
Cu Cu3 2 0.0000 0.6165 0.6232 1
Cu Cu4 2 0.0000 0.8827 0.8727 1
Te Te5 4 0.1619 0.4360 0.5048 1
Te Te6 4 0.1657 0.0674 0.9774 1
Te Te7 2 0.0000 0.5524 0.9975 1
Te Te8 2 0.0000 0.9400 0.4898 1
]
|
0.401
|
0.006
|
0.1769
|
0.0101
|
MP
|
K2ZnCr2(H2O5)2
|
data_[K8Zn4Cr8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1100]
_cell_length_b [5.7481]
_cell_length_c [12.5324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2ZnCr2(H2O5)2]
_chemical_formula_sum '[K8 Zn4 Cr8 H16 O40]'
_cell_volume [986.3300]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1308 0.1813 0.5440 1
Zn Zn1 4 0.0000 0.1546 0.7500 1
Cr Cr2 8 0.1134 0.3427 0.2098 1
H H3 8 0.1501 0.3383 0.9104 1
H H4 8 0.1950 0.1384 0.8664 1
O O5 8 0.0385 0.4276 0.6596 1
O O6 8 0.0491 0.0919 0.1643 1
O O7 8 0.1427 0.1703 0.8929 1
O O8 8 0.1671 0.3533 0.3551 1
O O9 8 0.1961 0.3581 0.1559 1
]
|
2.696
|
0.002
|
0.5231
|
0.0042
|
MP
|
TlCr2FeO8
|
data_[Tl4Cr8Fe4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [Pnma]
_cell_length_a [14.8194]
_cell_length_b [5.5525]
_cell_length_c [8.8744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCr2FeO8]
_chemical_formula_sum '[Tl4 Cr8 Fe4 O32]'
_cell_volume [730.2316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1177 0.7500 0.5566 1
Cr Cr1 4 0.0641 0.2500 0.8165 1
Cr Cr2 4 0.1604 0.2500 0.2564 1
Fe Fe3 4 0.1568 0.7500 0.0044 1
O O4 8 0.1264 0.0012 0.8498 1
O O5 8 0.1891 0.0044 0.1566 1
O O6 4 0.0275 0.7500 0.0759 1
O O7 4 0.0368 0.2500 0.6381 1
O O8 4 0.0532 0.2500 0.2871 1
O O9 4 0.2148 0.2500 0.4244 1
]
|
2.025
|
0.012
|
0.4579
|
0.0176
|
MP
|
Li4TiO4
|
data_[Li32Ti8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2678]
_cell_length_b [9.4244]
_cell_length_c [9.4268]
_cell_angle_alpha [89.6214]
_cell_angle_beta [89.4112]
_cell_angle_gamma [89.5110]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiO4]
_chemical_formula_sum '[Li32 Ti8 O32]'
_cell_volume [823.2813]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0998 0.1336 0.3604 1
Li Li1 1 0.1047 0.6354 0.1360 1
Li Li2 1 0.1243 0.3544 0.1319 1
Li Li3 1 0.1245 0.8597 0.3533 1
Li Li4 1 0.1800 0.9178 0.6348 1
Li Li5 1 0.3068 0.3249 0.5990 1
Li Li6 1 0.3290 0.8443 0.8894 1
Li Li7 1 0.3317 0.5686 0.8646 1
Li Li8 1 0.3762 0.3278 0.1051 1
Li Li9 1 0.3800 0.8359 0.3874 1
Li Li10 1 0.3980 0.1317 0.8616 1
Li Li11 1 0.4027 0.6282 0.6162 1
Li Li12 1 0.5395 0.8929 0.0976 1
Li Li13 1 0.5530 0.3841 0.3957 1
Li Li14 1 0.6008 0.1601 0.6170 1
Li Li15 1 0.6164 0.6642 0.8914 1
Li Li16 1 0.6222 0.1316 0.1508 1
Li Li17 1 0.6278 0.6311 0.3580 1
Li Li18 1 0.6475 0.8929 0.3782 1
Li Li19 1 0.6496 0.3957 0.1239 1
Li Li20 1 0.6727 0.1037 0.8844 1
Li Li21 1 0.6767 0.6026 0.6220 1
Li Li22 1 0.8275 0.1013 0.3843 1
Li Li23 1 0.8322 0.6010 0.1179 1
Li Li24 1 0.8777 0.3933 0.6221 1
Li Li25 1 0.8852 0.6411 0.8564 1
Li Li26 1 0.8870 0.1369 0.6422 1
Li Li27 1 0.8927 0.8973 0.8741 1
Li Li28 1 0.8942 0.1542 0.1145 1
Li Li29 1 0.9053 0.6557 0.3884 1
Li Li30 1 0.9133 0.8764 0.6114 1
Li Li31 1 0.9439 0.3899 0.8878 1
Ti Ti32 1 0.1238 0.6200 0.6318 1
Ti Ti33 1 0.1260 0.1257 0.8654 1
Ti Ti34 1 0.3774 0.1189 0.3618 1
Ti Ti35 1 0.3835 0.6210 0.1484 1
Ti Ti36 1 0.6268 0.8816 0.6536 1
Ti Ti37 1 0.6320 0.3846 0.8507 1
Ti Ti38 1 0.8631 0.8774 0.1514 1
Ti Ti39 1 0.8648 0.3775 0.3479 1
O O40 1 0.0072 0.0087 0.7447 1
O O41 1 0.0199 0.2408 0.9916 1
O O42 1 0.0333 0.7519 0.5109 1
O O43 1 0.2474 0.2345 0.7653 1
O O44 1 0.2506 0.7269 0.7392 1
O O45 1 0.2508 0.9963 0.4495 1
O O46 1 0.2523 0.5104 0.5458 1
O O47 1 0.2552 0.0152 0.9521 1
O O48 1 0.2628 0.5026 0.0535 1
O O49 1 0.2652 0.2299 0.2501 1
O O50 1 0.2656 0.7320 0.2534 1
O O51 1 0.4660 0.7309 0.0058 1
O O52 1 0.4681 0.2329 0.4893 1
O O53 1 0.5124 0.0004 0.2693 1
O O54 1 0.5215 0.5076 0.2374 1
O O55 1 0.5275 0.5204 0.7565 1
O O56 1 0.5343 0.0081 0.7638 1
O O57 1 0.5432 0.7602 0.5197 1
O O58 1 0.5463 0.2644 0.9841 1
O O59 1 0.7423 0.9949 0.5412 1
O O60 1 0.7436 0.2673 0.7398 1
O O61 1 0.7495 0.4966 0.9598 1
O O62 1 0.7506 0.2598 0.2436 1
O O63 1 0.7515 0.9964 0.0399 1
O O64 1 0.7532 0.7698 0.7547 1
O O65 1 0.7562 0.4959 0.4641 1
O O66 1 0.7565 0.7573 0.2629 1
O O67 1 0.9488 0.2510 0.4697 1
O O68 1 0.9500 0.7531 0.0276 1
O O69 1 0.9661 0.9970 0.2622 1
O O70 1 0.9706 0.4976 0.2360 1
O O71 1 0.9848 0.5188 0.7346 1
]
|
3.321
|
0.078
|
0.5725
|
0.0768
|
MP
|
Li2Mn3P9O28
|
data_[Li2Mn3P9O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0845]
_cell_length_b [8.8893]
_cell_length_c [9.1814]
_cell_angle_alpha [110.6588]
_cell_angle_beta [108.9773]
_cell_angle_gamma [98.4759]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn3P9O28]
_chemical_formula_sum '[Li2 Mn3 P9 O28]'
_cell_volume [488.6587]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2881 0.0387 0.7726 1
Mn Mn1 2 0.2406 0.9858 0.2406 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
P P3 2 0.1572 0.6812 0.8932 1
P P4 2 0.2141 0.2387 0.0686 1
P P5 2 0.3011 0.7548 0.4459 1
P P6 2 0.3109 0.2924 0.5786 1
P P7 1 0.0000 0.5000 0.5000 1
O O8 2 0.0685 0.3575 0.1036 1
O O9 2 0.0977 0.0923 0.8925 1
O O10 2 0.1073 0.6278 0.4286 1
O O11 2 0.1194 0.6654 0.7076 1
O O12 2 0.1894 0.1135 0.4397 1
O O13 2 0.2184 0.4321 0.5419 1
O O14 2 0.2278 0.7906 0.2898 1
O O15 2 0.2359 0.5462 0.9341 1
O O16 2 0.2732 0.1881 0.2155 1
O O17 2 0.2852 0.8633 0.0221 1
O O18 2 0.3445 0.2908 0.7489 1
O O19 2 0.4008 0.9082 0.6167 1
O O20 2 0.4123 0.3517 0.0889 1
O O21 2 0.4637 0.6482 0.4261 1
]
|
1.075
|
0.049
|
0.3282
|
0.0535
|
MP
|
SbS2NCl6
|
data_[Sb2S4N2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.2752]
_cell_length_b [8.1901]
_cell_length_c [9.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SbS2NCl6]
_chemical_formula_sum '[Sb2 S4 N2 Cl12]'
_cell_volume [584.3086]
_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
[
Sb Sb0 2 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.1827 0.5000 1
N N2 2 0.0000 0.0000 0.5000 1
Cl Cl3 8 0.2369 0.0000 0.1732 1
Cl Cl4 4 0.0000 0.2936 0.0000 1
]
|
1.665
|
0.128
|
0.4155
|
0.112
|
MP
|
MgH6(BrN)2
|
data_[Mg4H24Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0121]
_cell_length_b [8.0468]
_cell_length_c [12.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgH6(BrN)2]
_chemical_formula_sum '[Mg4 H24 Br8 N8]'
_cell_volume [580.8298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0010 0.7500 0.0001 1
H H1 8 0.1358 0.6489 0.6150 1
H H2 8 0.2392 0.6494 0.1816 1
H H3 4 0.0863 0.2500 0.6016 1
H H4 4 0.2082 0.2500 0.2044 1
Br Br5 8 0.2217 0.5008 0.8868 1
N N6 4 0.2392 0.7500 0.6230 1
N N7 4 0.2481 0.2500 0.6291 1
]
|
4.546
|
0.0
|
0.6494
|
0.0
|
MP
|
P2Pb3O8
|
data_[P4Pb6O16]
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/m]
_cell_length_a [9.5436]
_cell_length_b [5.6411]
_cell_length_c [7.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [P2Pb3O8]
_chemical_formula_sum '[P4 Pb6 O16]'
_cell_volume [369.6970]
_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 4 0.0958 0.0000 0.7917 1
Pb Pb1 4 0.2221 0.5000 0.6417 1
Pb Pb2 2 0.0000 0.5000 0.0000 1
O O3 8 0.0094 0.2245 0.2832 1
O O4 4 0.1760 0.0000 0.0174 1
O O5 4 0.2217 0.0000 0.7114 1
]
|
3.297
|
0.035
|
0.5708
|
0.0411
|
MP
|
YZnAu2
|
data_[Y2Zn2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9481]
_cell_length_b [12.0938]
_cell_length_c [17.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YZnAu2]
_chemical_formula_sum '[Y2 Zn2 Au4]'
_cell_volume [2251.2614]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2497 0.0000 0.0000 1
]
|
0.422
|
1.717
|
0.1831
|
0.6087
|
MP
|
LiMnO2
|
data_[Li8Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2481]
_cell_length_b [8.0191]
_cell_length_c [6.1174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMnO2]
_chemical_formula_sum '[Li8 Mn8 O16]'
_cell_volume [317.8548]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.4470 0.2500 1
Li Li1 4 0.2500 0.2500 0.5000 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Mn Mn3 4 0.2500 0.2500 0.0000 1
O O4 8 0.0195 0.2468 0.0178 1
O O5 8 0.2220 0.0093 0.9728 1
]
|
1.427
|
0.062
|
0.3834
|
0.0643
|
MP
|
W(ClO)2
|
data_[W2Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.3222]
_cell_length_b [3.8746]
_cell_length_c [7.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [W(ClO)2]
_chemical_formula_sum '[W2 Cl4 O4]'
_cell_volume [249.0706]
_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
[
W W0 2 0.0000 0.4712 0.0232 1
Cl Cl1 4 0.2790 0.4902 0.5410 1
O O2 2 0.0000 0.0043 0.5333 1
O O3 2 0.0000 0.4982 0.7836 1
]
|
1.786
|
0.074
|
0.4305
|
0.0737
|
MP
|
LaAg(MoO4)2
|
data_[La2Ag2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4506]
_cell_length_b [5.4506]
_cell_length_c [11.6674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LaAg(MoO4)2]
_chemical_formula_sum '[La2 Ag2 Mo4 O16]'
_cell_volume [346.6232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.0000 0.5000 0.2500 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
Mo Mo3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1410 0.2660 0.6618 1
O O5 8 0.1518 0.7621 0.0822 1
]
|
2.597
|
0.0
|
0.5144
|
0.0
|
MP
|
LaSiBO5
|
data_[La3Si3B3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [P3_1]
_cell_length_a [6.9238]
_cell_length_b [6.9238]
_cell_length_c [6.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [LaSiBO5]
_chemical_formula_sum '[La3 Si3 B3 O15]'
_cell_volume [282.3211]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.3336 0.2594 0.8346 1
Si Si1 3 0.3333 0.2509 0.3341 1
B B2 3 0.2205 0.5641 0.1878 1
O O3 3 0.1419 0.8110 0.8568 1
O O4 3 0.1912 0.0631 0.4983 1
O O5 3 0.2883 0.6731 0.3780 1
O O6 3 0.4732 0.1999 0.1732 1
O O7 3 0.4872 0.4743 0.4759 1
]
|
4.298
|
0.0
|
0.6355
|
0.0
|
MP
|
LiSiBiO4
|
data_[Li4Si4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7913]
_cell_length_b [6.8252]
_cell_length_c [4.9248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li4 Si4 Bi4 O16]'
_cell_volume [362.7298]
_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
Si Si1 4 0.0804 0.2500 0.3958 1
Bi Bi2 4 0.2217 0.7500 0.4499 1
O O3 8 0.1583 0.0628 0.2558 1
O O4 4 0.0581 0.7500 0.7460 1
O O5 4 0.0765 0.2500 0.7248 1
]
|
3.456
|
0.021
|
0.5821
|
0.0275
|
MP
|
Ti6Tl5AgSe27
|
data_[Ti12Tl10Ag2Se54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [13.4068]
_cell_length_b [13.4068]
_cell_length_c [13.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ti6Tl5AgSe27]
_chemical_formula_sum '[Ti12 Tl10 Ag2 Se54]'
_cell_volume [2178.5339]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0123 0.3391 0.1363 1
Ti Ti1 6 0.0155 0.3500 0.3961 1
Tl Tl2 6 0.0622 0.6923 0.2666 1
Tl Tl3 2 0.3333 0.6667 0.0668 1
Tl Tl4 2 0.3333 0.6667 0.4334 1
Ag Ag5 2 0.0000 0.0000 0.0119 1
Se Se6 6 0.0180 0.4978 0.5211 1
Se Se7 6 0.0817 0.1986 0.3914 1
Se Se8 6 0.1020 0.2110 0.1220 1
Se Se9 6 0.1205 0.3247 0.7659 1
Se Se10 6 0.1287 0.5504 0.9006 1
Se Se11 6 0.1409 0.4822 0.2627 1
Se Se12 6 0.1594 0.3481 0.5125 1
Se Se13 6 0.1624 0.3669 0.0116 1
Se Se14 6 0.1887 0.5017 0.6786 1
]
|
0.679
|
0.0
|
0.2495
|
0.0
|
MP
|
Li6Br3N
|
data_[Li96Br48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [11.5244]
_cell_length_b [11.6125]
_cell_length_c [22.7899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Li6Br3N]
_chemical_formula_sum '[Li96 Br48 N16]'
_cell_volume [3049.9011]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0665 0.3939 0.4419 1
Li Li1 16 0.1067 0.1129 0.5352 1
Li Li2 16 0.1125 0.0666 0.0540 1
Li Li3 16 0.1345 0.1413 0.7800 1
Li Li4 16 0.1471 0.1781 0.1925 1
Li Li5 16 0.1825 0.3560 0.8069 1
Br Br6 16 0.2320 0.4889 0.3728 1
Br Br7 8 0.0000 0.2500 0.1142 1
Br Br8 8 0.0000 0.2500 0.3632 1
Br Br9 8 0.0290 0.0000 0.2500 1
Br Br10 8 0.2500 0.2303 0.0000 1
N N11 8 0.0000 0.0000 0.0000 1
N N12 8 0.2500 0.2500 0.2500 1
]
|
2.273
|
0.014
|
0.4838
|
0.0199
|
MP
|
Li3NiPCO7
|
data_[Li12Ni4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4118]
_cell_length_b [6.3291]
_cell_length_c [9.7444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3NiPCO7]
_chemical_formula_sum '[Li12 Ni4 P4 C4 O28]'
_cell_volume [521.5760]
_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 0.0999 0.2500 0.6830 1
Li Li1 4 0.2782 0.0093 0.5086 1
Li Li2 4 0.3476 0.7485 0.8137 1
Ni Ni3 4 0.2743 0.0094 0.0124 1
P P4 4 0.4091 0.2478 0.3151 1
C C5 4 0.0389 0.7402 0.6215 1
O O6 4 0.0691 0.7486 0.2619 1
O O7 4 0.1099 0.2350 0.9850 1
O O8 4 0.1493 0.7395 0.5765 1
O O9 4 0.3085 0.0590 0.8204 1
O O10 4 0.3157 0.0544 0.3244 1
O O11 4 0.4192 0.2442 0.1590 1
O O12 4 0.4204 0.7410 0.5552 1
]
|
2.985
|
0.08
|
0.547
|
0.0783
|
MP
|
KAs4BrO6
|
data_[K1As4Br1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3471]
_cell_length_b [5.3471]
_cell_length_c [9.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [KAs4BrO6]
_chemical_formula_sum '[K1 As4 Br1 O6]'
_cell_volume [228.5749]
_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 0.0000 0.0000 0.5000 1
As As1 4 0.3333 0.6667 0.7922 1
Br Br2 1 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.5000 0.3159 1
]
|
2.739
|
0.0
|
0.5268
|
0.0
|
MP
|
NaLiTiAl(PO4)3
|
data_[Na4Li4Ti4Al4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.8428]
_cell_length_b [8.5269]
_cell_length_c [8.7761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaLiTiAl(PO4)3]
_chemical_formula_sum '[Na4 Li4 Ti4 Al4 P12 O48]'
_cell_volume [914.1122]
_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 0.2434 0.7451 0.2527 1
Li Li1 4 0.2010 0.0463 0.0021 1
Ti Ti2 4 0.1086 0.2492 0.3243 1
Al Al3 4 0.1006 0.7469 0.8077 1
P P4 4 0.1415 0.6078 0.5045 1
P P5 4 0.1440 0.3945 0.0000 1
P P6 2 0.0000 0.0306 0.5000 1
P P7 2 0.0000 0.9578 0.0000 1
O O8 4 0.0392 0.6746 0.3312 1
O O9 4 0.0425 0.3208 0.8283 1
O O10 4 0.0716 0.9353 0.6792 1
O O11 4 0.0727 0.0612 0.1732 1
O O12 4 0.0809 0.1375 0.4887 1
O O13 4 0.0823 0.8606 0.9833 1
O O14 4 0.1442 0.3658 0.1726 1
O O15 4 0.1488 0.4272 0.4909 1
O O16 4 0.1518 0.6370 0.6865 1
O O17 4 0.1556 0.5732 0.9833 1
O O18 4 0.2403 0.6814 0.5135 1
O O19 4 0.2438 0.3168 0.0136 1
]
|
2.575
|
0.027
|
0.5124
|
0.0335
|
MP
|
Y2O3
|
data_[Y32O48]
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 [Ia-3]
_cell_length_a [10.7039]
_cell_length_b [10.7039]
_cell_length_c [10.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Y2O3]
_chemical_formula_sum '[Y32 O48]'
_cell_volume [1226.3796]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 24 0.0000 0.2500 0.2827 1
Y Y1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0983 0.1410 0.6298 1
]
|
4.097
|
0.0
|
0.6236
|
0.0
|
MP
|
Ba2TeO
|
data_[Ba4Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.1237]
_cell_length_b [5.1237]
_cell_length_c [10.1629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2TeO]
_chemical_formula_sum '[Ba4 Te2 O2]'
_cell_volume [266.7991]
_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 0.0000 0.0000 0.5000 1
Ba Ba1 2 0.0000 0.5000 0.1682 1
Te Te2 2 0.0000 0.5000 0.8005 1
O O3 2 0.0000 0.5000 0.4122 1
]
|
1.783
|
0.0
|
0.4301
|
0.0
|
MP
|
La2TeO6
|
data_[La8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5551]
_cell_length_b [9.5475]
_cell_length_c [10.4841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [La2TeO6]
_chemical_formula_sum '[La8 Te4 O24]'
_cell_volume [556.0487]
_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 0.0244 0.3957 0.0443 1
La La1 4 0.0296 0.2826 0.6410 1
Te Te2 4 0.0394 0.0040 0.1408 1
O O3 4 0.0737 0.6486 0.4768 1
O O4 4 0.1686 0.5523 0.2177 1
O O5 4 0.1779 0.8647 0.2533 1
O O6 4 0.1993 0.8626 0.6752 1
O O7 4 0.2191 0.3878 0.4358 1
O O8 4 0.2449 0.9159 0.0081 1
]
|
2.962
|
0.0
|
0.5452
|
0.0
|
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