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 | CsCrH24(SeO10)2 | data_[Cs4Cr4H96Se8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.7116]
_cell_length_b [12.7116]
_cell_length_c [12.7116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsCrH24(SeO10)2]
_chemical_formula_sum '[Cs4 Cr4 H96 Se8 O80]'
_cell_volume [2053.9905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0017 0.7033 0.7251 1
H H3 24 0.0233 0.5518 0.7939 1
H H4 24 0.0298 0.0760 0.3073 1
H H5 24 0.1187 0.6670 0.7156 1
Se Se6 8 0.1853 0.1853 0.1853 1
O O7 24 0.0046 0.0096 0.3422 1
O O8 24 0.0458 0.6404 0.7101 1
O O9 24 0.0630 0.1794 0.2346 1
O O10 8 0.2383 0.7383 0.7617 1
] | 3.957 | 0.0 | 0.6151 | 0.0 |
MP | LaNdZr2O7 | data_[La4Nd4Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6647]
_cell_length_b [7.6683]
_cell_length_c [10.8425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LaNdZr2O7]
_chemical_formula_sum '[La4 Nd4 Zr8 O28]'
_cell_volume [637.2780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.5000 1
Nd Nd1 4 0.2500 0.2500 0.2500 1
Zr Zr2 4 0.0000 0.0000 0.0000 1
Zr Zr3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2086 0.4602 0.8742 1
O O5 4 0.0000 0.2500 0.0853 1
O O6 4 0.0000 0.2500 0.3724 1
O O7 4 0.0000 0.2500 0.6666 1
] | 3.62 | 0.0 | 0.5934 | 0.0 |
MP | Te2As(SeF2)3 | data_[Te16As8Se24F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [15.2546]
_cell_length_b [11.0142]
_cell_length_c [13.7810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Te2As(SeF2)3]
_chemical_formula_sum '[Te16 As8 Se24 F48]'
_cell_volume [2315.4383]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.0667 0.2292 0.3635 1
Te Te1 8 0.1684 0.1000 0.2284 1
As As2 8 0.1699 0.4120 0.0186 1
Se Se3 8 0.0400 0.0635 0.1024 1
Se Se4 8 0.0694 0.2266 0.7102 1
Se Se5 8 0.1579 0.1143 0.8130 1
F F6 8 0.0652 0.3553 0.9854 1
F F7 8 0.1304 0.4377 0.5158 1
F F8 8 0.1426 0.3992 0.1437 1
F F9 8 0.1996 0.4244 0.8932 1
F F10 8 0.2125 0.2619 0.0204 1
F F11 8 0.2234 0.0331 0.5514 1
] | 1.108 | 0.068 | 0.3338 | 0.069 |
MP | Li9Mn21O40 | data_[Li9Mn21O40]
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 [P1]
_cell_length_a [6.0495]
_cell_length_b [6.0509]
_cell_length_c [21.0794]
_cell_angle_alpha [97.6932]
_cell_angle_beta [97.3536]
_cell_angle_gamma [93.9337]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Mn21O40]
_chemical_formula_sum '[Li9 Mn21 O40]'
_cell_volume [755.4712]
_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 0.0644 0.8373 0.6502 1
Li Li1 1 0.1358 0.3624 0.7496 1
Li Li2 1 0.2708 0.0301 0.0485 1
Li Li3 1 0.4661 0.2316 0.4519 1
Li Li4 1 0.5389 0.7645 0.5508 1
Li Li5 1 0.6615 0.4366 0.8488 1
Li Li6 1 0.7352 0.9633 0.9479 1
Li Li7 1 0.8816 0.6168 0.2527 1
Li Li8 1 0.9264 0.1750 0.3516 1
Mn Mn9 1 0.0003 0.0006 0.4999 1
Mn Mn10 1 0.0010 0.5003 0.5017 1
Mn Mn11 1 0.0940 0.1008 0.2017 1
Mn Mn12 1 0.1987 0.6987 0.8978 1
Mn Mn13 1 0.2011 0.1990 0.8986 1
Mn Mn14 1 0.2059 0.6950 0.4031 1
Mn Mn15 1 0.3003 0.2993 0.6004 1
Mn Mn16 1 0.3214 0.5847 0.1496 1
Mn Mn17 1 0.3939 0.4037 0.3023 1
Mn Mn18 1 0.3962 0.9081 0.3043 1
Mn Mn19 1 0.3996 0.8986 0.7990 1
Mn Mn20 1 0.4987 0.5046 0.9981 1
Mn Mn21 1 0.5994 0.0995 0.6998 1
Mn Mn22 1 0.5998 0.6000 0.6996 1
Mn Mn23 1 0.6034 0.1071 0.2010 1
Mn Mn24 1 0.7056 0.6919 0.4001 1
Mn Mn25 1 0.8001 0.2994 0.6005 1
Mn Mn26 1 0.8025 0.2900 0.0966 1
Mn Mn27 1 0.8072 0.8013 0.1005 1
Mn Mn28 1 0.9001 0.8995 0.7991 1
Mn Mn29 1 0.9940 0.4992 0.9955 1
O O30 1 0.0289 0.5293 0.0900 1
O O31 1 0.0305 0.5342 0.5948 1
O O32 1 0.0330 0.0870 0.5952 1
O O33 1 0.0447 0.0384 0.1087 1
O O34 1 0.1588 0.1649 0.2950 1
O O35 1 0.1673 0.1112 0.8037 1
O O36 1 0.1687 0.6651 0.8041 1
O O37 1 0.1864 0.6428 0.3080 1
O O38 1 0.2136 0.2670 0.5057 1
O O39 1 0.2272 0.7330 0.9910 1
O O40 1 0.2318 0.2881 0.9932 1
O O41 1 0.2350 0.7322 0.4957 1
O O42 1 0.3384 0.3427 0.2084 1
O O43 1 0.3407 0.8922 0.2075 1
O O44 1 0.3671 0.8676 0.7051 1
O O45 1 0.3865 0.3322 0.6948 1
O O46 1 0.4117 0.4666 0.9028 1
O O47 1 0.4322 0.9296 0.8924 1
O O48 1 0.4360 0.4793 0.3968 1
O O49 1 0.4364 0.9280 0.3977 1
O O50 1 0.5672 0.5120 0.6048 1
O O51 1 0.5699 0.0661 0.6059 1
O O52 1 0.5699 0.5596 0.0940 1
O O53 1 0.5716 0.0635 0.1066 1
O O54 1 0.6066 0.1686 0.2980 1
O O55 1 0.6297 0.1328 0.7933 1
O O56 1 0.6313 0.6384 0.3065 1
O O57 1 0.6327 0.6864 0.7941 1
O O58 1 0.7616 0.2681 0.0012 1
O O59 1 0.7665 0.7143 0.0029 1
O O60 1 0.7687 0.2684 0.5064 1
O O61 1 0.7883 0.7338 0.4952 1
O O62 1 0.8129 0.8675 0.7044 1
O O63 1 0.8325 0.3316 0.6939 1
O O64 1 0.8618 0.8648 0.1975 1
O O65 1 0.8648 0.3126 0.1955 1
O O66 1 0.9651 0.4672 0.9026 1
O O67 1 0.9729 0.9089 0.4043 1
O O68 1 0.9738 0.4652 0.4085 1
O O69 1 0.9864 0.9321 0.8935 1
] | 0.366 | 0.005 | 0.1662 | 0.0088 |
MP | MgTiO3 | data_[Mg1Ti1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8425]
_cell_length_b [3.8425]
_cell_length_c [3.8425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgTiO3]
_chemical_formula_sum '[Mg1 Ti1 O3]'
_cell_volume [56.7334]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.91 | 0.455 | 0.445 | 0.2778 |
MP | Fe3O4 | data_[Fe12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.9427]
_cell_length_b [9.7664]
_cell_length_c [9.9903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe12 O16]'
_cell_volume [287.1117]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.1158 0.2398 1
Fe Fe1 4 0.0000 0.3657 0.4239 1
Fe Fe2 4 0.0000 0.3709 0.0733 1
O O3 4 0.0000 0.0074 0.0097 1
O O4 4 0.0000 0.2634 0.6100 1
O O5 4 0.0000 0.2770 0.8861 1
O O6 4 0.0000 0.4621 0.2534 1
] | 0.566 | 0.108 | 0.2223 | 0.0985 |
MP | H5BrNO | data_[H20Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
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 [6.7273]
_cell_length_b [7.3307]
_cell_length_c [7.8303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5BrNO]
_chemical_formula_sum '[H20 Br4 N4 O4]'
_cell_volume [358.8565]
_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 0.1296 0.1953 0.1343 1
H H1 4 0.2383 0.0930 0.0141 1
H H2 4 0.3448 0.6471 0.9045 1
H H3 4 0.4034 0.0427 0.3007 1
H H4 4 0.4052 0.1282 0.5952 1
Br Br5 4 0.1603 0.6071 0.2905 1
N N6 4 0.4666 0.5496 0.9145 1
O O7 4 0.2706 0.1773 0.1225 1
] | 4.355 | 0.083 | 0.6387 | 0.0805 |
MP | Na2CoO3 | data_[Na8Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9674]
_cell_length_b [5.9268]
_cell_length_c [6.2229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CoO3]
_chemical_formula_sum '[Na8 Co4 O12]'
_cell_volume [347.1269]
_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 0.1483 0.5000 0.2256 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.0000 0.5000 1
Co Co3 4 0.1628 0.5000 0.7394 1
O O4 8 0.0835 0.2763 0.8123 1
O O5 4 0.2056 0.0000 0.3759 1
] | 0.285 | 0.109 | 0.1396 | 0.0992 |
MP | UBr5 | data_[U2Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4049]
_cell_length_b [8.0294]
_cell_length_c [10.8470]
_cell_angle_alpha [109.5969]
_cell_angle_beta [90.8141]
_cell_angle_gamma [116.2328]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UBr5]
_chemical_formula_sum '[U2 Br10]'
_cell_volume [534.8242]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.1009 0.2067 0.2108 1
Br Br1 2 0.0636 0.8145 0.5777 1
Br Br2 2 0.1053 0.6209 0.8434 1
Br Br3 2 0.2333 0.1766 0.9590 1
Br Br4 2 0.2968 0.0160 0.2484 1
Br Br5 2 0.4286 0.5582 0.3317 1
] | 0.582 | 0.0 | 0.2263 | 0.0 |
MP | Ho2Zr8O19 | data_[Ho2Zr8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.6384]
_cell_length_b [3.6384]
_cell_length_c [25.6918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ho2Zr8O19]
_chemical_formula_sum '[Ho2 Zr8 O19]'
_cell_volume [340.1105]
_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
[
Ho Ho0 2 0.0000 0.5000 0.0562 1
Zr Zr1 2 0.0000 0.5000 0.2516 1
Zr Zr2 2 0.0000 0.5000 0.4503 1
Zr Zr3 2 0.0000 0.5000 0.6490 1
Zr Zr4 2 0.0000 0.5000 0.8477 1
O O5 2 0.0000 0.0000 0.1085 1
O O6 2 0.0000 0.0000 0.2072 1
O O7 2 0.0000 0.0000 0.3052 1
O O8 2 0.0000 0.0000 0.4028 1
O O9 2 0.5000 0.5000 0.0969 1
O O10 2 0.5000 0.5000 0.1966 1
O O11 2 0.5000 0.5000 0.2972 1
O O12 2 0.5000 0.5000 0.3983 1
O O13 1 0.0000 0.0000 0.0000 1
O O14 1 0.0000 0.0000 0.5000 1
O O15 1 0.5000 0.5000 0.5000 1
] | 2.165 | 0.107 | 0.4728 | 0.0978 |
MP | CsBi | data_[Cs16Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6567]
_cell_length_b [7.8920]
_cell_length_c [14.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBi]
_chemical_formula_sum '[Cs16 Bi16]'
_cell_volume [1670.6508]
_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
[
Cs Cs0 4 0.1216 0.6271 0.6357 1
Cs Cs1 4 0.1528 0.1346 0.4475 1
Cs Cs2 4 0.3412 0.0748 0.8115 1
Cs Cs3 4 0.3954 0.6994 0.0329 1
Bi Bi4 4 0.0638 0.1470 0.6840 1
Bi Bi5 4 0.0994 0.6126 0.3511 1
Bi Bi6 4 0.4037 0.5613 0.7693 1
Bi Bi7 4 0.4305 0.2024 0.1272 1
] | 0.245 | 0.0 | 0.1253 | 0.0 |
MP | Te6Cl2O11 | data_[Te24Cl8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.9260]
_cell_length_b [6.9606]
_cell_length_c [15.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Te6Cl2O11]
_chemical_formula_sum '[Te24 Cl8 O44]'
_cell_volume [1301.6511]
_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
[
Te Te0 16 0.1566 0.3669 0.0860 1
Te Te1 8 0.0000 0.0752 0.6420 1
Cl Cl2 8 0.1608 0.2910 0.7500 1
O O3 16 0.1199 0.0785 0.0950 1
O O4 16 0.1510 0.3348 0.5362 1
O O5 8 0.0000 0.4233 0.1148 1
O O6 4 0.0000 0.0707 0.2500 1
] | 3.015 | 0.002 | 0.5494 | 0.0042 |
MP | RbNiW(OF)3 | data_[Rb4Ni4W4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2458]
_cell_length_b [10.5337]
_cell_length_c [7.3928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbNiW(OF)3]
_chemical_formula_sum '[Rb4 Ni4 W4 O12 F12]'
_cell_volume [580.4767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3625 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
W W2 4 0.2500 0.2500 0.0000 1
O O3 8 0.1885 0.1222 0.1021 1
O O4 4 0.0000 0.3041 0.7500 1
F F5 8 0.2122 0.1334 0.7541 1
F F6 4 0.0000 0.0796 0.2500 1
] | 2.24 | 0.082 | 0.4805 | 0.0798 |
MP | Li5NiOF5 | data_[Li20Ni4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [30.9917]
_cell_length_b [3.1702]
_cell_length_c [5.4950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5NiOF5]
_chemical_formula_sum '[Li20 Ni4 O4 F20]'
_cell_volume [531.4422]
_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 0.0003 0.2497 0.9165 1
Li Li1 4 0.0812 0.2498 0.6645 1
Li Li2 4 0.1627 0.2480 0.0791 1
Li Li3 4 0.3386 0.2515 0.2556 1
Li Li4 4 0.4193 0.2499 0.0025 1
Ni Ni5 4 0.2460 0.2595 0.8280 1
O O6 4 0.2281 0.2424 0.1441 1
F F7 4 0.0623 0.2497 0.9788 1
F F8 4 0.1433 0.2512 0.7267 1
F F9 4 0.3202 0.2494 0.9043 1
F F10 4 0.4005 0.2506 0.3170 1
F F11 4 0.4814 0.2503 0.0645 1
] | 2.006 | 0.074 | 0.4558 | 0.0737 |
MP | CaYAl3O7 | data_[Ca2Y2Al6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1055]
_cell_length_b [7.7441]
_cell_length_c [7.7861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaYAl3O7]
_chemical_formula_sum '[Ca2 Y2 Al6 O14]'
_cell_volume [307.8433]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4852 0.1612 0.4183 1
Y Y1 2 0.4802 0.8398 0.0953 1
Al Al2 2 0.0016 0.0005 0.7521 1
Al Al3 2 0.0416 0.6434 0.8991 1
Al Al4 2 0.0439 0.3554 0.6106 1
O O5 2 0.1854 0.4021 0.4103 1
O O6 2 0.1949 0.8439 0.8585 1
O O7 2 0.1956 0.5012 0.7548 1
O O8 2 0.2084 0.1618 0.6685 1
O O9 2 0.2114 0.5917 0.0929 1
O O10 2 0.2973 0.8591 0.3714 1
O O11 2 0.3007 0.1398 0.0916 1
] | 4.276 | 0.023 | 0.6342 | 0.0295 |
MP | LaAsO4 | data_[La4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.2416]
_cell_length_b [5.2416]
_cell_length_c [11.9979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LaAsO4]
_chemical_formula_sum '[La4 As4 O16]'
_cell_volume [329.6394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1296 0.7520 0.4235 1
] | 3.799 | 0.004 | 0.6051 | 0.0073 |
MP | Na2FeH8(SO6)2 | data_[Na4Fe2H16S4O24]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6147]
_cell_length_b [8.2795]
_cell_length_c [11.3449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2FeH8(SO6)2]
_chemical_formula_sum '[Na4 Fe2 H16 S4 O24]'
_cell_volume [518.7426]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3693 0.5698 0.1375 1
Fe Fe1 2 0.5000 0.0000 0.0000 1
H H2 4 0.1785 0.2008 0.8515 1
H H3 4 0.2634 0.2152 0.4739 1
H H4 4 0.2709 0.5516 0.6865 1
H H5 4 0.2740 0.1400 0.1587 1
S S6 4 0.1269 0.7124 0.8654 1
O O7 4 0.1336 0.1767 0.6285 1
O O8 4 0.1459 0.7260 0.7349 1
O O9 4 0.1874 0.6293 0.4270 1
O O10 4 0.2876 0.5836 0.9235 1
O O11 4 0.3253 0.2207 0.9130 1
O O12 4 0.3732 0.0392 0.1665 1
] | 4.292 | 0.005 | 0.6351 | 0.0088 |
MP | CeF4 | data_[Ce12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8103]
_cell_length_b [10.7789]
_cell_length_c [8.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CeF4]
_chemical_formula_sum '[Ce12 F48]'
_cell_volume [935.0877]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.2038 0.4277 0.8293 1
Ce Ce1 4 0.0000 0.2121 0.2500 1
F F2 8 0.1094 0.2948 0.5730 1
F F3 8 0.1179 0.3791 0.2823 1
F F4 8 0.1194 0.0539 0.4554 1
F F5 8 0.1237 0.1528 0.1524 1
F F6 8 0.2112 0.4710 0.1048 1
F F7 4 0.0000 0.3963 0.7500 1
F F8 4 0.2500 0.2500 0.0000 1
] | 2.147 | 0.0 | 0.4709 | 0.0 |
MP | Cs2MgFe(CN)6 | data_[Cs8Mg4Fe4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4749]
_cell_length_b [10.4749]
_cell_length_c [10.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2MgFe(CN)6]
_chemical_formula_sum '[Cs8 Mg4 Fe4 C24 N24]'
_cell_volume [1149.3470]
_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
Mg Mg1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
C C3 24 0.0000 0.0000 0.1797 1
N N4 24 0.0000 0.0000 0.2924 1
] | 4.178 | 0.0 | 0.6285 | 0.0 |
MP | Sr2V11NiO22 | data_[Sr4V22Ni2O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [13.2270]
_cell_length_b [5.9643]
_cell_length_c [10.2059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr2V11NiO22]
_chemical_formula_sum '[Sr4 V22 Ni2 O44]'
_cell_volume [805.1386]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3344 1
Sr Sr1 2 0.5000 0.0000 0.6645 1
V V2 8 0.2491 0.2491 0.2492 1
V V3 4 0.1069 0.0000 0.0032 1
V V4 4 0.2514 0.0000 0.4974 1
V V5 4 0.3990 0.0000 0.9949 1
V V6 2 0.0000 0.0000 0.6689 1
Ni Ni7 2 0.5000 0.0000 0.3339 1
O O8 8 0.1687 0.2331 0.4145 1
O O9 8 0.3316 0.2373 0.5845 1
O O10 4 0.0000 0.2338 0.0745 1
O O11 4 0.1605 0.0000 0.6621 1
O O12 4 0.1668 0.0000 0.1754 1
O O13 4 0.3334 0.0000 0.8332 1
O O14 4 0.3348 0.0000 0.3394 1
O O15 4 0.5000 0.2176 0.9290 1
O O16 2 0.0000 0.0000 0.8461 1
O O17 2 0.5000 0.0000 0.1410 1
] | 0.771 | 0.04 | 0.2698 | 0.0456 |
MP | Li4TiCr2Ni3(PO4)6 | data_[Li4Ti1Cr2Ni3P6O24]
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
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5280]
_cell_length_b [8.5523]
_cell_length_c [8.7302]
_cell_angle_alpha [61.2076]
_cell_angle_beta [61.1722]
_cell_angle_gamma [61.7502]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiCr2Ni3(PO4)6]
_chemical_formula_sum '[Li4 Ti1 Cr2 Ni3 P6 O24]'
_cell_volume [464.1333]
_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 0.1498 0.7000 0.3610 1
Li Li1 1 0.3567 0.1436 0.6975 1
Li Li2 1 0.6391 0.8501 0.2548 1
Li Li3 1 0.7040 0.3653 0.1535 1
Ti Ti4 1 0.1503 0.1529 0.1498 1
Cr Cr5 1 0.0082 0.9953 0.9880 1
Cr Cr6 1 0.4993 0.4925 0.5126 1
Ni Ni7 1 0.3510 0.3522 0.3514 1
Ni Ni8 1 0.6463 0.6467 0.6439 1
Ni Ni9 1 0.8532 0.8518 0.8566 1
P P10 1 0.0397 0.4541 0.7564 1
P P11 1 0.2497 0.9496 0.5476 1
P P12 1 0.4542 0.7602 0.0456 1
P P13 1 0.5598 0.2555 0.9551 1
P P14 1 0.7508 0.0429 0.4524 1
P P15 1 0.9546 0.5527 0.2518 1
O O16 1 0.0191 0.3902 0.1788 1
O O17 1 0.0929 0.2403 0.8969 1
O O18 1 0.0988 0.9122 0.7356 1
O O19 1 0.1026 0.5238 0.3206 1
O O20 1 0.1800 0.0147 0.3811 1
O O21 1 0.2348 0.4564 0.5890 1
O O22 1 0.2407 0.9035 0.0949 1
O O23 1 0.3099 0.1058 0.5218 1
O O24 1 0.3881 0.1862 0.0172 1
O O25 1 0.4207 0.7692 0.5235 1
O O26 1 0.4419 0.5837 0.2255 1
O O27 1 0.4913 0.7406 0.8666 1
O O28 1 0.5325 0.3105 0.1113 1
O O29 1 0.5539 0.4159 0.7724 1
O O30 1 0.5788 0.2335 0.4574 1
O O31 1 0.5951 0.8268 0.0395 1
O O32 1 0.7067 0.8927 0.4445 1
O O33 1 0.7476 0.0910 0.9372 1
O O34 1 0.7566 0.5543 0.4005 1
O O35 1 0.8162 0.9784 0.6106 1
O O36 1 0.8889 0.4769 0.6965 1
O O37 1 0.8976 0.1098 0.2530 1
O O38 1 0.9273 0.7505 0.1009 1
O O39 1 0.9886 0.5908 0.8466 1
] | 1.366 | 0.098 | 0.3746 | 0.0914 |
MP | CsGd2Cl7 | data_[Cs4Gd8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8058]
_cell_length_b [7.1255]
_cell_length_c [12.8854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsGd2Cl7]
_chemical_formula_sum '[Cs4 Gd8 Cl28]'
_cell_volume [1267.5887]
_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 0.0421 0.2500 0.8040 1
Gd Gd1 4 0.2371 0.2500 0.4597 1
Gd Gd2 4 0.2497 0.7500 0.6562 1
Cl Cl3 8 0.1244 0.0090 0.5757 1
Cl Cl4 8 0.1359 0.0093 0.0402 1
Cl Cl5 8 0.1767 0.0136 0.3063 1
Cl Cl6 4 0.1123 0.7500 0.8111 1
] | 2.621 | 0.0 | 0.5165 | 0.0 |
MP | PbS2 | data_[Pb1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8752]
_cell_length_b [3.8752]
_cell_length_c [6.0997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PbS2]
_chemical_formula_sum '[Pb1 S2]'
_cell_volume [79.3305]
_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
[
Pb Pb0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2527 1
] | 0.444 | 0.334 | 0.1895 | 0.2251 |
MP | NaPrTe2 | data_[Na16Pr16Te32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.0007]
_cell_length_b [13.0007]
_cell_length_c [13.0007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaPrTe2]
_chemical_formula_sum '[Na16 Pr16 Te32]'
_cell_volume [2197.3549]
_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
[
Na Na0 16 0.1250 0.1250 0.6250 1
Pr Pr1 16 0.1250 0.1250 0.1250 1
Te Te2 32 0.1222 0.1222 0.8778 1
] | 1.06 | 0.0 | 0.3256 | 0.0 |
MP | Ba2AgSb | data_[Ba8Ag4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3932]
_cell_length_b [8.3932]
_cell_length_c [8.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2AgSb]
_chemical_formula_sum '[Ba8 Ag4 Sb4]'
_cell_volume [591.2560]
_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 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.207 | 0.024 | 0.1109 | 0.0305 |
MP | Mg30CoSnO32 | data_[Mg30Co1Sn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5809]
_cell_length_b [8.5809]
_cell_length_c [8.5766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CoSnO32]
_chemical_formula_sum '[Mg30 Co1 Sn1 O32]'
_cell_volume [631.5106]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2529 0.2424 1
Mg Mg1 8 0.2499 0.5000 0.2488 1
Mg Mg2 4 0.2478 0.2478 0.0000 1
Mg Mg3 4 0.2545 0.2545 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Co Co8 1 0.0000 0.0000 0.0000 1
Sn Sn9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2491 0.2491 0.2512 1
O O11 4 0.0000 0.2609 0.0000 1
O O12 4 0.0000 0.2618 0.5000 1
O O13 4 0.0000 0.5000 0.2504 1
O O14 4 0.2511 0.5000 0.0000 1
O O15 4 0.2513 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2462 1
O O17 2 0.5000 0.5000 0.2506 1
] | 0.239 | 0.065 | 0.1231 | 0.0667 |
MP | Cd2Ni(ClO2)6 | data_[Cd16Ni8Cl48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [19.4913]
_cell_length_b [21.5846]
_cell_length_c [7.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Cd2Ni(ClO2)6]
_chemical_formula_sum '[Cd16 Ni8 Cl48 O96]'
_cell_volume [3275.8702]
_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 16 0.0095 0.2466 0.2440 1
Ni Ni1 8 0.0000 0.0000 0.2516 1
Cl Cl2 16 0.0305 0.3204 0.4960 1
Cl Cl3 16 0.0874 0.3032 0.9852 1
Cl Cl4 16 0.0960 0.1663 0.3747 1
O O5 16 0.0407 0.4235 0.7712 1
O O6 16 0.0430 0.0723 0.7250 1
O O7 16 0.0534 0.0125 0.0631 1
O O8 16 0.0553 0.0081 0.4394 1
O O9 16 0.0587 0.1675 0.6799 1
O O10 16 0.0941 0.4136 0.0518 1
] | 0.274 | 1.167 | 0.1358 | 0.4957 |
MP | CeTh9O20 | data_[Ce1Th9O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8641]
_cell_length_b [7.9238]
_cell_length_c [8.8594]
_cell_angle_alpha [102.9233]
_cell_angle_beta [97.4229]
_cell_angle_gamma [106.7741]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeTh9O20]
_chemical_formula_sum '[Ce1 Th9 O20]'
_cell_volume [439.8772]
_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
[
Ce Ce0 1 0.0000 0.5000 0.0000 1
Th Th1 2 0.1995 0.4000 0.3989 1
Th Th2 2 0.1995 0.8991 0.3989 1
Th Th3 2 0.3989 0.7993 0.8003 1
Th Th4 2 0.4003 0.3008 0.8006 1
Th Th5 1 0.0000 0.0000 0.0000 1
O O6 2 0.0496 0.7230 0.8515 1
O O7 2 0.0498 0.2277 0.8516 1
O O8 2 0.1501 0.1751 0.5502 1
O O9 2 0.1501 0.6750 0.5501 1
O O10 2 0.2476 0.6236 0.2475 1
O O11 2 0.2495 0.1250 0.2497 1
O O12 2 0.3469 0.5742 0.9506 1
O O13 2 0.3497 0.0751 0.9499 1
O O14 2 0.4500 0.0252 0.6502 1
O O15 2 0.4502 0.5250 0.6503 1
] | 2.008 | 0.002 | 0.456 | 0.0042 |
MP | UH10N2O7 | data_[U4H40N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.8174]
_cell_length_b [11.5715]
_cell_length_c [11.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [UH10N2O7]
_chemical_formula_sum '[U4 H40 N8 O28]'
_cell_volume [789.2990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0216 0.4153 0.9164 1
H H2 8 0.0801 0.2594 0.3023 1
H H3 8 0.1497 0.2938 0.9658 1
H H4 8 0.1618 0.4221 0.1919 1
H H5 8 0.2236 0.0389 0.2401 1
N N6 8 0.1736 0.3796 0.9444 1
O O7 8 0.1600 0.1148 0.3562 1
O O8 8 0.1600 0.1263 0.9463 1
O O9 8 0.2370 0.4960 0.1676 1
O O10 4 0.0000 0.3134 0.2500 1
] | 2.405 | 0.152 | 0.4967 | 0.1274 |
MP | MnH6(NCl)2 | data_[Mn2H12N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.2734]
_cell_length_b [8.3072]
_cell_length_c [3.8291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MnH6(NCl)2]
_chemical_formula_sum '[Mn2 H12 N4 Cl4]'
_cell_volume [263.0335]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0008 0.0000 1
H H1 4 0.1798 0.4655 0.1971 1
H H2 4 0.1802 0.5950 0.8740 1
H H3 4 0.1987 0.4018 0.7979 1
N N4 4 0.2344 0.4917 0.9674 1
Cl Cl5 2 0.0000 0.2170 0.5000 1
Cl Cl6 2 0.0000 0.7841 0.5000 1
] | 1.553 | 0.0 | 0.4008 | 0.0 |
MP | GeI2 | data_[Ge3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3046]
_cell_length_b [4.3046]
_cell_length_c [23.3704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GeI2]
_chemical_formula_sum '[Ge3 I6]'
_cell_volume [375.0319]
_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
[
Ge Ge0 3 0.0000 0.0000 0.0000 1
I I1 6 0.0000 0.0000 0.2587 1
] | 2.009 | 0.001 | 0.4561 | 0.0024 |
MP | CsCu5S3 | data_[Cs2Cu10S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.6071]
_cell_length_b [3.9150]
_cell_length_c [9.0149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsCu5S3]
_chemical_formula_sum '[Cs2 Cu10 S6]'
_cell_volume [339.0631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2500 0.0000 0.0590 1
Cu Cu1 4 0.0781 0.0000 0.6400 1
Cu Cu2 4 0.1133 0.5000 0.4232 1
Cu Cu3 2 0.2500 0.5000 0.7144 1
S S4 4 0.0280 0.5000 0.7797 1
S S5 2 0.2500 0.0000 0.4575 1
] | 0.327 | 0.033 | 0.1537 | 0.0392 |
MP | InCuO2 | data_[In3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3650]
_cell_length_b [3.3650]
_cell_length_c [17.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [InCuO2]
_chemical_formula_sum '[In3 Cu3 O6]'
_cell_volume [171.5862]
_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
[
In In0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1059 1
] | 0.24 | 0.005 | 0.1235 | 0.0088 |
MP | V3OF11 | data_[V6O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [5.1989]
_cell_length_b [5.3510]
_cell_length_c [15.0292]
_cell_angle_alpha [79.7454]
_cell_angle_beta [89.6931]
_cell_angle_gamma [88.3661]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3OF11]
_chemical_formula_sum '[V6 O2 F22]'
_cell_volume [411.2492]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0001 0.3337 0.3332 1
V V1 2 0.4999 0.8337 0.3332 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.5000 0.5000 0.0000 1
O O4 2 0.2316 0.7264 0.0127 1
F F5 2 0.0748 0.0719 0.8823 1
F F6 2 0.0918 0.3620 0.2189 1
F F7 2 0.0920 0.6953 0.5519 1
F F8 2 0.1865 0.3426 0.6950 1
F F9 2 0.1867 0.0096 0.3624 1
F F10 2 0.2730 0.2150 0.0268 1
F F11 2 0.3098 0.8477 0.6901 1
F F12 2 0.3103 0.5154 0.3571 1
F F13 2 0.4071 0.2109 0.5517 1
F F14 2 0.4091 0.8812 0.2186 1
F F15 2 0.4261 0.5323 0.8826 1
] | 0.732 | 0.049 | 0.2614 | 0.0535 |
MP | Nd4Si2S3O7 | data_[Nd32Si16S24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.0382]
_cell_length_b [12.0382]
_cell_length_c [14.2203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Nd4Si2S3O7]
_chemical_formula_sum '[Nd32 Si16 S24 O56]'
_cell_volume [2060.7896]
_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
[
Nd Nd0 16 0.0000 0.2368 0.9681 1
Nd Nd1 16 0.1715 0.1715 0.5000 1
Si Si2 16 0.0000 0.1242 0.7225 1
S S3 16 0.1486 0.2500 0.1250 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1194 0.1407 0.6685 1
O O7 16 0.0000 0.2274 0.7997 1
O O8 8 0.0000 0.0000 0.2285 1
] | 2.593 | 0.0 | 0.514 | 0.0 |
MP | Al2Sb5(Se2Br3)3 | data_[Al16Sb40Se48Br72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [27.7323]
_cell_length_b [9.7798]
_cell_length_c [23.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Al2Sb5(Se2Br3)3]
_chemical_formula_sum '[Al16 Sb40 Se48 Br72]'
_cell_volume [6352.4333]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0427 0.2305 0.5964 1
Al Al1 4 0.1936 0.2622 0.9624 1
Al Al2 4 0.3132 0.2263 0.3553 1
Al Al3 4 0.4359 0.2594 0.0862 1
Sb Sb4 4 0.0407 0.4518 0.3784 1
Sb Sb5 4 0.0660 0.0775 0.4054 1
Sb Sb6 4 0.1483 0.2771 0.3143 1
Sb Sb7 4 0.2013 0.2413 0.6273 1
Sb Sb8 4 0.3005 0.0840 0.5494 1
Sb Sb9 4 0.3009 0.4699 0.5745 1
Sb Sb10 4 0.3461 0.2348 0.7127 1
Sb Sb11 4 0.4126 0.4260 0.8528 1
Sb Sb12 4 0.4356 0.0478 0.8429 1
Sb Sb13 2 0.0000 0.2033 0.2500 1
Sb Sb14 2 0.5000 0.2916 0.7500 1
Se Se15 4 0.0162 0.2297 0.1360 1
Se Se16 4 0.0633 0.4247 0.2738 1
Se Se17 4 0.0970 0.0497 0.3086 1
Se Se18 4 0.1138 0.3087 0.4364 1
Se Se19 4 0.2432 0.2922 0.5106 1
Se Se20 4 0.2627 0.0314 0.6378 1
Se Se21 4 0.2677 0.4370 0.6694 1
Se Se22 4 0.3586 0.2018 0.8465 1
Se Se23 4 0.3693 0.2651 0.6073 1
Se Se24 4 0.4011 0.4586 0.7411 1
Se Se25 4 0.4349 0.0760 0.7305 1
Se Se26 4 0.4943 0.2698 0.8700 1
Br Br27 4 0.0076 0.1649 0.6735 1
Br Br28 4 0.0213 0.2699 0.9808 1
Br Br29 4 0.0870 0.4312 0.6206 1
Br Br30 4 0.0936 0.0558 0.5780 1
Br Br31 4 0.1411 0.3355 0.8783 1
Br Br32 4 0.1616 0.2474 0.2123 1
Br Br33 4 0.1773 0.0295 0.9750 1
Br Br34 4 0.1814 0.3823 0.0420 1
Br Br35 4 0.1903 0.1997 0.7297 1
Br Br36 4 0.2457 0.0857 0.3563 1
Br Br37 4 0.2754 0.2787 0.9590 1
Br Br38 4 0.2878 0.4516 0.3379 1
Br Br39 4 0.3505 0.1562 0.2806 1
Br Br40 4 0.3659 0.2213 0.1241 1
Br Br41 4 0.3716 0.2040 0.4391 1
Br Br42 4 0.4206 0.4373 0.0209 1
Br Br43 4 0.4542 0.0570 0.0450 1
Br Br44 4 0.4984 0.3162 0.3384 1
] | 1.81 | 0.0 | 0.4333 | 0.0 |
MP | Ba6Nd2Fe4O15 | data_[Ba24Nd8Fe16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.0301]
_cell_length_b [20.6388]
_cell_length_c [7.1730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba6Nd2Fe4O15]
_chemical_formula_sum '[Ba24 Nd8 Fe16 O60]'
_cell_volume [1780.9345]
_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 0.0028 0.1746 0.3346 1
Ba Ba1 4 0.2166 0.2620 0.6687 1
Ba Ba2 4 0.2402 0.4122 0.3350 1
Ba Ba3 4 0.2609 0.0869 0.8363 1
Ba Ba4 4 0.4991 0.1663 0.5194 1
Ba Ba5 4 0.4995 0.4994 0.4940 1
Nd Nd6 4 0.0006 0.4794 0.6603 1
Nd Nd7 4 0.2827 0.2394 0.1666 1
Fe Fe8 4 0.0016 0.3354 0.4725 1
Fe Fe9 4 0.0027 0.1789 0.8326 1
Fe Fe10 4 0.2297 0.4117 0.8411 1
Fe Fe11 4 0.2702 0.0865 0.3273 1
O O12 4 0.0004 0.4187 0.3267 1
O O13 4 0.0078 0.0967 0.7251 1
O O14 4 0.1203 0.3825 0.6590 1
O O15 4 0.1212 0.2948 0.3200 1
O O16 4 0.1288 0.1948 0.9912 1
O O17 4 0.1335 0.4689 0.9714 1
O O18 4 0.1473 0.0439 0.2279 1
O O19 4 0.2312 0.1644 0.4434 1
O O20 4 0.2691 0.3391 0.9921 1
O O21 4 0.3528 0.4511 0.7315 1
O O22 4 0.3672 0.3044 0.4494 1
O O23 4 0.3673 0.0308 0.4655 1
O O24 4 0.3766 0.1209 0.1524 1
O O25 4 0.3792 0.2046 0.8383 1
O O26 4 0.4906 0.2492 0.1574 1
] | 2.356 | 0.0 | 0.492 | 0.0 |
MP | Zr8Ni61B18 | data_[Zr8Ni61B18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.5205]
_cell_length_b [7.5205]
_cell_length_c [18.5325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr8Ni61B18]
_chemical_formula_sum '[Zr8 Ni61 B18]'
_cell_volume [907.7241]
_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
[
Zr Zr0 2 0.0000 0.0000 0.2492 1
Zr Zr1 2 0.3333 0.6667 0.6679 1
Zr Zr2 2 0.3333 0.6667 0.9173 1
Zr Zr3 2 0.3333 0.6667 0.4167 1
Ni Ni4 12 0.0100 0.3333 0.3331 1
Ni Ni5 6 0.0000 0.3384 0.0000 1
Ni Ni6 6 0.0303 0.5152 0.1285 1
Ni Ni7 6 0.1034 0.5517 0.5522 1
Ni Ni8 6 0.1109 0.2219 0.8896 1
Ni Ni9 6 0.1512 0.3024 0.4621 1
Ni Ni10 6 0.1822 0.3644 0.2041 1
Ni Ni11 6 0.2168 0.4335 0.7841 1
Ni Ni12 2 0.0000 0.0000 0.3859 1
Ni Ni13 2 0.3333 0.6667 0.0531 1
Ni Ni14 2 0.3333 0.6667 0.2803 1
Ni Ni15 1 0.0000 0.0000 0.0000 1
B B16 6 0.0188 0.5094 0.2446 1
B B17 6 0.1568 0.3137 0.5781 1
B B18 6 0.1788 0.3575 0.0890 1
] | 0.001 | 0.017 | 0.0017 | 0.0232 |
MP | Li3CuSbO5 | data_[Li6Cu2Sb2O10]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2023]
_cell_length_b [5.4629]
_cell_length_c [7.8367]
_cell_angle_alpha [104.8018]
_cell_angle_beta [102.8889]
_cell_angle_gamma [103.7483]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3CuSbO5]
_chemical_formula_sum '[Li6 Cu2 Sb2 O10]'
_cell_volume [199.3763]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2249 0.8914 0.3758 1
Li Li1 1 0.2910 0.1070 0.1004 1
Li Li2 1 0.4181 0.2977 0.8119 1
Li Li3 1 0.4981 0.4886 0.4924 1
Li Li4 1 0.5898 0.7036 0.1973 1
Li Li5 1 0.7769 0.1048 0.6109 1
Cu Cu6 1 0.0069 0.5005 0.0025 1
Cu Cu7 1 0.7064 0.8957 0.9034 1
Sb Sb8 1 0.1066 0.6995 0.7016 1
Sb Sb9 1 0.8882 0.2960 0.2955 1
O O10 1 0.0497 0.0375 0.8269 1
O O11 1 0.1446 0.3395 0.5492 1
O O12 1 0.2217 0.5066 0.2421 1
O O13 1 0.3432 0.6825 0.9384 1
O O14 1 0.4561 0.8891 0.6678 1
O O15 1 0.5602 0.1122 0.3493 1
O O16 1 0.6693 0.3410 0.0692 1
O O17 1 0.7911 0.4804 0.7595 1
O O18 1 0.8663 0.6645 0.4500 1
O O19 1 0.9358 0.9540 0.1621 1
] | 0.432 | 0.021 | 0.186 | 0.0275 |
MP | K4MnH6(S2O9)2 | data_[K16Mn4H24S16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.6065]
_cell_length_b [21.1903]
_cell_length_c [10.9275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [K4MnH6(S2O9)2]
_chemical_formula_sum '[K16 Mn4 H24 S16 O72]'
_cell_volume [1761.3476]
_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 0.0972 0.6664 0.3613 1
K K1 8 0.2251 0.0559 0.8387 1
Mn Mn2 4 0.2500 0.2500 0.3432 1
H H3 8 0.0622 0.7225 0.0765 1
H H4 8 0.0909 0.7129 0.6495 1
H H5 8 0.0986 0.5720 0.9476 1
S S6 8 0.1308 0.1617 0.5923 1
S S7 8 0.2379 0.5721 0.6132 1
O O8 8 0.0329 0.7001 0.9153 1
O O9 8 0.0414 0.7439 0.1561 1
O O10 8 0.0882 0.0930 0.5930 1
O O11 8 0.0929 0.5762 0.1766 1
O O12 8 0.1243 0.5208 0.6548 1
O O13 8 0.1443 0.6333 0.6095 1
O O14 8 0.2210 0.5554 0.9725 1
O O15 8 0.2319 0.1757 0.7072 1
O O16 8 0.2483 0.1758 0.4856 1
] | 4.626 | 0.102 | 0.6537 | 0.0943 |
MP | KSr2Cl5 | data_[K4Sr8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9408]
_cell_length_b [7.9595]
_cell_length_c [12.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSr2Cl5]
_chemical_formula_sum '[K4 Sr8 Cl20]'
_cell_volume [923.7474]
_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 0.4984 0.0269 0.6741 1
Sr Sr1 4 0.0016 0.0214 0.6765 1
Sr Sr2 4 0.2493 0.5645 0.5049 1
Cl Cl3 4 0.0374 0.1584 0.8974 1
Cl Cl4 4 0.2143 0.1695 0.1827 1
Cl Cl5 4 0.2175 0.5502 0.0031 1
Cl Cl6 4 0.2279 0.6955 0.2870 1
Cl Cl7 4 0.4683 0.1603 0.9063 1
] | 5.236 | 0.0 | 0.6847 | 0.0 |
MP | AlH8C2N | data_[Al12H96C24N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9558]
_cell_length_b [9.1525]
_cell_length_c [26.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlH8C2N]
_chemical_formula_sum '[Al12 H96 C24 N12]'
_cell_volume [1701.6663]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2674 0.5724 0.5995 1
Al Al1 4 0.3029 0.6900 0.1930 1
Al Al2 4 0.3732 0.5823 0.0780 1
H H3 4 0.0201 0.1645 0.9830 1
H H4 4 0.0268 0.0419 0.3732 1
H H5 4 0.0355 0.6489 0.0057 1
H H6 4 0.0435 0.0739 0.6779 1
H H7 4 0.0495 0.2024 0.4354 1
H H8 4 0.0789 0.1611 0.7957 1
H H9 4 0.0801 0.1308 0.6151 1
H H10 4 0.0958 0.2217 0.8590 1
H H11 4 0.0975 0.0314 0.8456 1
H H12 4 0.1176 0.0511 0.0801 1
H H13 4 0.1775 0.0904 0.1887 1
H H14 4 0.1823 0.6403 0.2397 1
H H15 4 0.2017 0.5376 0.7384 1
H H16 4 0.2857 0.5981 0.4905 1
H H17 4 0.3063 0.0483 0.5413 1
H H18 4 0.3477 0.7159 0.9806 1
H H19 4 0.3698 0.1260 0.6997 1
H H20 4 0.4019 0.1161 0.4119 1
H H21 4 0.4026 0.5016 0.7010 1
H H22 4 0.4121 0.1788 0.6371 1
H H23 4 0.4390 0.5432 0.8322 1
H H24 4 0.4720 0.2250 0.2988 1
H H25 4 0.4916 0.5333 0.6062 1
H H26 4 0.4964 0.1713 0.9810 1
C C27 4 0.0348 0.1374 0.8338 1
C C28 4 0.0415 0.7354 0.0342 1
C C29 4 0.0829 0.0362 0.6407 1
C C30 4 0.2454 0.5140 0.7003 1
C C31 4 0.3523 0.6954 0.5084 1
C C32 4 0.4135 0.0855 0.6632 1
N N33 4 0.1794 0.6328 0.6652 1
N N34 4 0.2443 0.7385 0.5530 1
N N35 4 0.2783 0.5308 0.1439 1
] | 5.175 | 0.286 | 0.6818 | 0.2019 |
MP | Li2EuGeS4 | data_[Li4Eu2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.5723]
_cell_length_b [6.5723]
_cell_length_c [7.7202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2EuGeS4]
_chemical_formula_sum '[Li4 Eu2 Ge2 S8]'
_cell_volume [333.4706]
_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 0.0000 0.5000 0.2500 1
Eu Eu1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
S S3 8 0.1986 0.8014 0.1655 1
] | 0.202 | 0.0 | 0.109 | 0.0 |
MP | RbVP2O7 | data_[Rb4V4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [7.6545]
_cell_length_b [10.2319]
_cell_length_c [8.4052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbVP2O7]
_chemical_formula_sum '[Rb4 V4 P8 O28]'
_cell_volume [632.9833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3125 0.1846 0.9477 1
V V1 4 0.2615 0.6015 0.7407 1
P P2 4 0.0649 0.6323 0.3125 1
P P3 4 0.3681 0.5972 0.1702 1
O O4 4 0.0530 0.7233 0.7621 1
O O5 4 0.1259 0.0730 0.2337 1
O O6 4 0.1726 0.5559 0.1963 1
O O7 4 0.1745 0.6034 0.4899 1
O O8 4 0.3483 0.5886 0.9866 1
O O9 4 0.4130 0.7370 0.2387 1
O O10 4 0.4936 0.0018 0.2254 1
] | 1.964 | 0.0 | 0.4511 | 0.0 |
MP | LiCr(SO4)2 | data_[Li3Cr3S6O24]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3211]
_cell_length_b [8.3303]
_cell_length_c [8.9049]
_cell_angle_alpha [90.1865]
_cell_angle_beta [117.6511]
_cell_angle_gamma [119.8706]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCr(SO4)2]
_chemical_formula_sum '[Li3 Cr3 S6 O24]'
_cell_volume [451.5130]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0410 0.2220 0.6276 1
Li Li1 1 0.6763 0.8428 0.5411 1
Li Li2 1 0.8092 0.5877 0.6274 1
Cr Cr3 1 0.2957 0.6510 0.9428 1
Cr Cr4 1 0.2979 0.1460 0.4468 1
Cr Cr5 1 0.7153 0.3569 0.0701 1
S S6 1 0.2073 0.7453 0.2516 1
S S7 1 0.2193 0.9668 0.7494 1
S S8 1 0.4964 0.5332 0.7520 1
S S9 1 0.5025 0.4575 0.2508 1
S S10 1 0.7881 0.2517 0.7510 1
S S11 1 0.7948 0.0460 0.2513 1
O O12 1 0.0065 0.3861 0.7656 1
O O13 1 0.0453 0.9970 0.7044 1
O O14 1 0.1400 0.7637 0.7654 1
O O15 1 0.1789 0.6994 0.0738 1
O O16 1 0.2670 0.9758 0.6061 1
O O17 1 0.2750 0.9517 0.2914 1
O O18 1 0.3100 0.3368 0.6080 1
O O19 1 0.3363 0.3184 0.2894 1
O O20 1 0.3623 0.7143 0.3878 1
O O21 1 0.3821 0.4896 0.0818 1
O O22 1 0.3846 0.6193 0.7701 1
O O23 1 0.4197 0.1038 0.9222 1
O O24 1 0.5937 0.8947 0.0827 1
O O25 1 0.6040 0.3636 0.2243 1
O O26 1 0.6102 0.5026 0.9222 1
O O27 1 0.6361 0.2969 0.6091 1
O O28 1 0.6500 0.6543 0.7008 1
O O29 1 0.6763 0.6390 0.3991 1
O O30 1 0.7175 0.0532 0.7009 1
O O31 1 0.7623 0.0387 0.4003 1
O O32 1 0.8202 0.3124 0.9228 1
O O33 1 0.8630 0.2412 0.2259 1
O O34 1 0.9702 0.0159 0.2876 1
O O35 1 0.9863 0.6195 0.2272 1
] | 2.161 | 0.022 | 0.4724 | 0.0285 |
MP | Fe2Te2(PbO4)3 | data_[Fe8Te8Pb12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0412]
_cell_length_b [15.6325]
_cell_length_c [7.3190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Fe2Te2(PbO4)3]
_chemical_formula_sum '[Fe8 Te8 Pb12 O48]'
_cell_volume [1069.1054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0170 0.1615 0.8375 1
Fe Fe1 4 0.0245 0.4963 0.3770 1
Te Te2 4 0.4055 0.4957 0.6049 1
Te Te3 4 0.4078 0.1628 0.1350 1
Pb Pb4 4 0.1255 0.3241 0.1859 1
Pb Pb5 4 0.2360 0.0658 0.4923 1
Pb Pb6 4 0.2823 0.3089 0.7613 1
O O7 4 0.0012 0.4498 0.1081 1
O O8 4 0.0065 0.2355 0.5889 1
O O9 4 0.0904 0.0498 0.7526 1
O O10 4 0.0925 0.3854 0.8073 1
O O11 4 0.2164 0.2103 0.9825 1
O O12 4 0.2198 0.4438 0.4891 1
O O13 4 0.3260 0.0600 0.2077 1
O O14 4 0.3316 0.3955 0.1575 1
O O15 4 0.4088 0.2297 0.3671 1
O O16 4 0.4116 0.4475 0.8641 1
O O17 4 0.4177 0.1116 0.8982 1
O O18 4 0.4980 0.3915 0.5798 1
] | 1.754 | 0.0 | 0.4266 | 0.0 |
MP | Sn8P2O13 | data_[Sn32P8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5269]
_cell_length_b [10.1705]
_cell_length_c [14.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn8P2O13]
_chemical_formula_sum '[Sn32 P8 O52]'
_cell_volume [1520.4511]
_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 8 0.0836 0.2456 0.9036 1
Sn Sn1 8 0.1881 0.2638 0.2941 1
Sn Sn2 4 0.0743 0.0000 0.6944 1
Sn Sn3 4 0.0743 0.5000 0.7155 1
Sn Sn4 4 0.1725 0.5000 0.1091 1
Sn Sn5 4 0.2370 0.5000 0.4876 1
P P6 4 0.0000 0.2534 0.5000 1
P P7 4 0.1557 0.0000 0.0987 1
O O8 8 0.0259 0.3554 0.2125 1
O O9 8 0.0790 0.3432 0.4396 1
O O10 8 0.0914 0.1256 0.1346 1
O O11 8 0.0940 0.1670 0.5675 1
O O12 8 0.1932 0.1415 0.8094 1
O O13 4 0.1480 0.0000 0.9900 1
O O14 4 0.2008 0.5000 0.8564 1
O O15 4 0.2306 0.5000 0.3380 1
] | 1.763 | 0.025 | 0.4277 | 0.0315 |
MP | Pb(NO3)2 | data_[Pb4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.9921]
_cell_length_b [7.9921]
_cell_length_c [7.9921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Pb(NO3)2]
_chemical_formula_sum '[Pb4 N8 O24]'
_cell_volume [510.4906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.0000 1
N N1 8 0.1496 0.6496 0.8504 1
O O2 24 0.0205 0.7218 0.7929 1
] | 3.599 | 0.0 | 0.5919 | 0.0 |
MP | Al2Fe3F15 | data_[Al4Fe6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3869]
_cell_length_b [6.2197]
_cell_length_c [10.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2Fe3F15]
_chemical_formula_sum '[Al4 Fe6 F30]'
_cell_volume [533.5257]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1570 0.5000 0.1593 1
Fe Fe1 4 0.1278 0.5000 0.6344 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
F F3 8 0.1384 0.2046 0.1380 1
F F4 4 0.0000 0.3025 0.5000 1
F F5 4 0.0238 0.5000 0.7665 1
F F6 4 0.1678 0.0000 0.3793 1
F F7 4 0.1754 0.0000 0.9213 1
F F8 4 0.1996 0.0000 0.6878 1
F F9 2 0.0000 0.5000 0.0000 1
] | 2.709 | 0.197 | 0.5242 | 0.1543 |
MP | SiC | data_[Si27C27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0982]
_cell_length_b [3.0982]
_cell_length_c [68.2302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si27 C27]'
_cell_volume [567.2023]
_cell_formula_units_Z [27]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 3 0.0000 0.0000 0.0001 1
Si Si1 3 0.0000 0.0000 0.1111 1
Si Si2 3 0.0000 0.0000 0.2593 1
Si Si3 3 0.0000 0.0000 0.4074 1
Si Si4 3 0.0000 0.0000 0.4815 1
Si Si5 3 0.0000 0.0000 0.5556 1
Si Si6 3 0.0000 0.0000 0.6297 1
Si Si7 3 0.0000 0.0000 0.7038 1
Si Si8 3 0.0000 0.0000 0.8519 1
C C9 3 0.0000 0.0000 0.0832 1
C C10 3 0.0000 0.0000 0.2314 1
C C11 3 0.0000 0.0000 0.3796 1
C C12 3 0.0000 0.0000 0.4536 1
C C13 3 0.0000 0.0000 0.5278 1
C C14 3 0.0000 0.0000 0.6019 1
C C15 3 0.0000 0.0000 0.6760 1
C C16 3 0.0000 0.0000 0.8240 1
C C17 3 0.0000 0.0000 0.9722 1
] | 1.664 | 0.008 | 0.4153 | 0.0128 |
MP | SiGeO3 | data_[Si16Ge16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4209]
_cell_length_b [20.0618]
_cell_length_c [9.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SiGeO3]
_chemical_formula_sum '[Si16 Ge16 O48]'
_cell_volume [1025.8209]
_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
[
Si Si0 8 0.0152 0.7477 0.6511 1
Si Si1 8 0.2344 0.5029 0.6504 1
Ge Ge2 8 0.1292 0.6254 0.4019 1
Ge Ge3 8 0.1330 0.6248 0.9154 1
O O4 8 0.0155 0.1834 0.4405 1
O O5 8 0.0198 0.1814 0.9489 1
O O6 8 0.0291 0.0055 0.7614 1
O O7 8 0.2160 0.0678 0.0632 1
O O8 8 0.2191 0.2456 0.7360 1
O O9 8 0.2212 0.0667 0.5452 1
] | 3.039 | 0.133 | 0.5513 | 0.1153 |
MP | Sr(CdP)2 | data_[Sr1Cd2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3889]
_cell_length_b [4.3889]
_cell_length_c [7.3316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(CdP)2]
_chemical_formula_sum '[Sr1 Cd2 P2]'
_cell_volume [122.3030]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.3333 0.6667 0.6352 1
P P2 2 0.3333 0.6667 0.2528 1
] | 0.711 | 0.0 | 0.2567 | 0.0 |
MP | HoP5O14 | data_[Ho8P40O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [13.0461]
_cell_length_b [12.9529]
_cell_length_c [12.5784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoP5O14]
_chemical_formula_sum '[Ho8 P40 O112]'
_cell_volume [2124.7651]
_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 4 0.0000 0.0338 0.7500 1
Ho Ho1 4 0.0000 0.4795 0.7500 1
P P2 8 0.0230 0.1493 0.0341 1
P P3 8 0.1458 0.4700 0.5013 1
P P4 8 0.1478 0.3301 0.1071 1
P P5 8 0.1768 0.2527 0.7581 1
P P6 8 0.1829 0.1338 0.3901 1
O O7 8 0.0250 0.1041 0.9261 1
O O8 8 0.0579 0.0921 0.1316 1
O O9 8 0.0782 0.4372 0.5889 1
O O10 8 0.0838 0.2590 0.0275 1
O O11 8 0.0901 0.3721 0.1964 1
O O12 8 0.0931 0.1952 0.4439 1
O O13 8 0.1124 0.4665 0.3881 1
O O14 8 0.1146 0.3449 0.7831 1
O O15 8 0.1288 0.1517 0.7311 1
O O16 8 0.1522 0.0482 0.3188 1
O O17 8 0.1927 0.4139 0.0294 1
O O18 8 0.2426 0.2605 0.1401 1
O O19 8 0.2446 0.2245 0.3383 1
O O20 8 0.2487 0.0975 0.4913 1
] | 5.436 | 0.0 | 0.6941 | 0.0 |
MP | CoSb3 | data_[Co8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.1152]
_cell_length_b [9.1152]
_cell_length_c [9.1152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CoSb3]
_chemical_formula_sum '[Co8 Sb24]'
_cell_volume [757.3599]
_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
[
Co Co0 8 0.2500 0.2500 0.2500 1
Sb Sb1 24 0.0000 0.3333 0.1595 1
] | 0.163 | 0.0 | 0.093 | 0.0 |
MP | HCS(OF)3 | data_[H4C4S4O12F12]
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
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/c]
_cell_length_a [5.1455]
_cell_length_b [11.6596]
_cell_length_c [9.3347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HCS(OF)3]
_chemical_formula_sum '[H4 C4 S4 O12 F12]'
_cell_volume [515.8640]
_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 0.0084 0.2463 0.9744 1
C C1 4 0.3318 0.5553 0.2388 1
S S2 4 0.2012 0.7010 0.2637 1
O O3 4 0.0614 0.2157 0.3931 1
O O4 4 0.0929 0.6865 0.3838 1
O O5 4 0.4216 0.7196 0.7777 1
F F6 4 0.1348 0.0244 0.7264 1
F F7 4 0.3898 0.5537 0.1101 1
F F8 4 0.4316 0.0334 0.1353 1
] | 6.936 | 0.181 | 0.7559 | 0.145 |
MP | K2H6PbO6 | data_[K6H18Pb3O18]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.7192]
_cell_length_b [6.7192]
_cell_length_c [13.2493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2H6PbO6]
_chemical_formula_sum '[K6 H18 Pb3 O18]'
_cell_volume [518.0311]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2856 1
H H1 18 0.0049 0.4541 0.1974 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0282 0.4439 0.7605 1
] | 2.135 | 0.0 | 0.4697 | 0.0 |
MP | Hf2N2O | data_[Hf16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.5494]
_cell_length_b [5.4351]
_cell_length_c [10.3176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Hf2N2O]
_chemical_formula_sum '[Hf16 N16 O8]'
_cell_volume [507.5832]
_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
[
Hf Hf0 4 0.0571 0.6218 0.1609 1
Hf Hf1 4 0.0604 0.1092 0.6597 1
Hf Hf2 4 0.2014 0.6192 0.5899 1
Hf Hf3 4 0.2097 0.1160 0.0874 1
N N4 4 0.1044 0.7794 0.7571 1
N N5 4 0.1465 0.4760 0.0020 1
N N6 4 0.1510 0.9870 0.5052 1
N N7 4 0.2475 0.8352 0.2511 1
O O8 4 0.0970 0.2843 0.2586 1
O O9 2 0.0000 0.4465 0.5000 1
O O10 2 0.0000 0.9335 0.0000 1
] | 2.418 | 0.076 | 0.4979 | 0.0752 |
MP | Rb3Y(PO4)2 | data_[Rb3Y1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7997]
_cell_length_b [5.7997]
_cell_length_c [7.9318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3Y(PO4)2]
_chemical_formula_sum '[Rb3 Y1 P2 O8]'
_cell_volume [231.0526]
_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 0.7238 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Y Y2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3333 0.6667 0.2668 1
O O4 6 0.1870 0.3740 0.3378 1
O O5 2 0.3333 0.6667 0.0749 1
] | 4.705 | 0.0 | 0.6579 | 0.0 |
MP | LiP4WO12 | data_[Li2P8W2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4610]
_cell_length_b [7.4713]
_cell_length_c [10.0294]
_cell_angle_alpha [109.6319]
_cell_angle_beta [98.4326]
_cell_angle_gamma [110.4759]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiP4WO12]
_chemical_formula_sum '[Li2 P8 W2 O24]'
_cell_volume [470.6726]
_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 0.0239 0.2763 0.2508 1
P P1 4 0.2568 0.7991 0.5286 1
P P2 4 0.3058 0.9891 0.3038 1
W W3 2 0.0000 0.5000 0.0000 1
O O4 4 0.0913 0.7461 0.5926 1
O O5 4 0.1311 0.5328 0.8255 1
O O6 4 0.1932 0.3699 0.0723 1
O O7 4 0.1956 0.8133 0.1540 1
O O8 4 0.2237 0.9318 0.4358 1
O O9 4 0.3206 0.3126 0.8460 1
] | 4.013 | 0.012 | 0.6186 | 0.0176 |
MP | Na3Nd14(RuO6)6 | data_[Na18Nd84Ru36O216]
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
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7874]
_cell_length_b [9.7874]
_cell_length_c [56.0524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na3Nd14(RuO6)6]
_chemical_formula_sum '[Na18 Nd84 Ru36 O216]'
_cell_volume [4650.0960]
_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
[
Na Na0 12 0.0000 0.0000 0.0532 1
Na Na1 6 0.0000 0.0000 0.2500 1
Nd Nd2 36 0.0031 0.2873 0.7168 1
Nd Nd3 36 0.0117 0.3667 0.1859 1
Nd Nd4 12 0.0000 0.0000 0.1078 1
Ru Ru5 18 0.0000 0.3328 0.2500 1
Ru Ru6 12 0.0000 0.0000 0.1623 1
Ru Ru7 6 0.0000 0.0000 0.0000 1
O O8 36 0.0032 0.1710 0.0207 1
O O9 36 0.0049 0.8089 0.7764 1
O O10 36 0.0222 0.5429 0.7758 1
O O11 36 0.0685 0.1995 0.6794 1
O O12 36 0.0693 0.1954 0.3591 1
O O13 36 0.0964 0.2333 0.4180 1
] | 0.006 | 0.0 | 0.007 | 0.0 |
MP | CoCu(PO4)2 | data_[Co2Cu2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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/m]
_cell_length_a [4.9952]
_cell_length_b [5.9147]
_cell_length_c [10.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CoCu(PO4)2]
_chemical_formula_sum '[Co2 Cu2 P4 O16]'
_cell_volume [294.7889]
_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
[
Co Co0 2 0.4409 0.2500 0.2107 1
Cu Cu1 2 0.1328 0.2500 0.6965 1
P P2 2 0.0610 0.7500 0.6035 1
P P3 2 0.4045 0.7500 0.1012 1
O O4 4 0.2329 0.5553 0.6758 1
O O5 4 0.2823 0.5383 0.1667 1
O O6 2 0.1110 0.7500 0.4525 1
O O7 2 0.2355 0.2500 0.3761 1
O O8 2 0.2841 0.2500 0.8698 1
O O9 2 0.3462 0.7500 0.9491 1
] | 0.005 | 0.063 | 0.0061 | 0.0651 |
MP | KCuPO4 | data_[K4Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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]
_cell_length_a [5.0852]
_cell_length_b [9.6938]
_cell_length_c [8.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KCuPO4]
_chemical_formula_sum '[K4 Cu4 P4 O16]'
_cell_volume [405.2751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2004 0.3869 0.7778 1
K K1 2 0.2275 0.2297 0.2586 1
Cu Cu2 2 0.2318 0.5895 0.4258 1
Cu Cu3 2 0.3610 0.9946 0.9054 1
P P4 2 0.2593 0.9078 0.5401 1
P P5 2 0.2688 0.6894 0.0705 1
O O6 2 0.0230 0.1532 0.9365 1
O O7 2 0.1004 0.0341 0.4717 1
O O8 2 0.1452 0.7803 0.4487 1
O O9 2 0.2222 0.8844 0.7247 1
O O10 2 0.3121 0.8471 0.0727 1
O O11 2 0.4229 0.6132 0.9376 1
O O12 2 0.4247 0.6224 0.2284 1
O O13 2 0.4413 0.4257 0.4896 1
] | 0.172 | 0.02 | 0.0968 | 0.0264 |
MP | KMg14MnO16 | data_[K1Mg14Mn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.4106]
_cell_length_b [8.5450]
_cell_length_c [8.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [KMg14MnO16]
_chemical_formula_sum '[K1 Mg14 Mn1 O16]'
_cell_volume [326.4532]
_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 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2522 0.2563 1
Mg Mg2 2 0.5000 0.0000 0.2517 1
Mg Mg3 2 0.5000 0.2515 0.5000 1
Mg Mg4 2 0.5000 0.2527 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2520 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
O O9 4 0.5000 0.2485 0.2489 1
O O10 2 0.0000 0.0000 0.2493 1
O O11 2 0.0000 0.2200 0.0000 1
O O12 2 0.0000 0.2427 0.5000 1
O O13 2 0.0000 0.5000 0.2748 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.255 | 0.111 | 0.129 | 0.1005 |
MP | Rb2TmCl5 | data_[Rb8Tm4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5093]
_cell_length_b [7.3826]
_cell_length_c [14.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2TmCl5]
_chemical_formula_sum '[Rb8 Tm4 Cl20]'
_cell_volume [1047.7789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0236 0.7500 0.2124 1
Rb Rb1 4 0.1639 0.2500 0.4169 1
Tm Tm2 4 0.1785 0.2500 0.0653 1
Cl Cl3 8 0.1655 0.0060 0.6186 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0196 0.2500 0.2037 1
Cl Cl6 4 0.2125 0.7500 0.4040 1
] | 4.977 | 0.0 | 0.672 | 0.0 |
MP | Li7Mn4CoO12 | data_[Li28Mn16Co4O48]
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 [C2]
_cell_length_a [10.3549]
_cell_length_b [17.2864]
_cell_length_c [5.1536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li28 Mn16 Co4 O48]'
_cell_volume [859.6522]
_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 0.2454 0.7501 0.5055 1
Li Li1 4 0.2468 0.9180 0.4962 1
Li Li2 4 0.2471 0.9970 0.9946 1
Li Li3 4 0.2472 0.8379 0.0006 1
Li Li4 4 0.2478 0.1651 0.0146 1
Li Li5 4 0.2496 0.5804 0.4959 1
Li Li6 2 0.0000 0.4181 0.0000 1
Li Li7 2 0.0000 0.9165 0.0000 1
Mn Mn8 2 0.0000 0.0819 0.0000 1
Mn Mn9 2 0.0000 0.2530 0.0000 1
Mn Mn10 2 0.0000 0.3359 0.5000 1
Mn Mn11 2 0.0000 0.5011 0.5000 1
Mn Mn12 2 0.0000 0.5814 0.0000 1
Mn Mn13 2 0.0000 0.7517 0.0000 1
Mn Mn14 2 0.0000 0.8325 0.5000 1
Mn Mn15 2 0.0000 0.9992 0.5000 1
Co Co16 2 0.0000 0.1653 0.5000 1
Co Co17 2 0.0000 0.6665 0.5000 1
O O18 4 0.1051 0.6666 0.2484 1
O O19 4 0.1074 0.5030 0.2580 1
O O20 4 0.1079 0.0034 0.2578 1
O O21 4 0.1086 0.3289 0.2608 1
O O22 4 0.1094 0.8294 0.2588 1
O O23 4 0.1112 0.1694 0.2261 1
O O24 4 0.1117 0.2572 0.7622 1
O O25 4 0.1156 0.4178 0.7184 1
O O26 4 0.1159 0.9143 0.7190 1
O O27 4 0.1165 0.7495 0.7222 1
O O28 4 0.1168 0.5833 0.7208 1
O O29 4 0.1223 0.0766 0.7336 1
] | 0.636 | 0.028 | 0.2395 | 0.0345 |
MP | KFeS2O9 | data_[K2Fe2S4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1057]
_cell_length_b [5.2086]
_cell_length_c [9.2479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KFeS2O9]
_chemical_formula_sum '[K2 Fe2 S4 O18]'
_cell_volume [380.6559]
_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 0.4242 0.2500 0.7827 1
Fe Fe1 2 0.0883 0.7500 0.2259 1
S S2 2 0.1540 0.7500 0.8822 1
S S3 2 0.3322 0.2500 0.3457 1
O O4 4 0.1001 0.5163 0.7879 1
O O5 4 0.2699 0.0173 0.2508 1
O O6 2 0.0626 0.7500 0.0051 1
O O7 2 0.1067 0.7500 0.4542 1
O O8 2 0.2609 0.2500 0.4798 1
O O9 2 0.3375 0.7500 0.9338 1
O O10 2 0.4835 0.7500 0.6238 1
] | 0.181 | 0.176 | 0.1005 | 0.142 |
MP | BaB2S3O13 | data_[Ba4B8S12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.5538]
_cell_length_b [12.6577]
_cell_length_c [4.4982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaB2S3O13]
_chemical_formula_sum '[Ba4 B8 S12 O52]'
_cell_volume [999.4463]
_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 0.2185 0.2500 0.9724 1
B B1 8 0.0794 0.6506 0.4373 1
S S2 8 0.1473 0.5637 0.9429 1
S S3 4 0.0462 0.2500 0.3667 1
O O4 8 0.0031 0.1529 0.4860 1
O O5 8 0.0794 0.6051 0.1243 1
O O6 8 0.1181 0.5665 0.6206 1
O O7 8 0.1625 0.0456 0.0105 1
O O8 8 0.2124 0.6348 0.9745 1
O O9 4 0.0481 0.2500 0.0470 1
O O10 4 0.1163 0.7500 0.4638 1
O O11 4 0.1226 0.2500 0.4946 1
] | 6.41 | 0.0 | 0.7359 | 0.0 |
MP | Fe3(OF)2 | data_[Fe6O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.3991]
_cell_length_b [3.2224]
_cell_length_c [8.5949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Fe3(OF)2]
_chemical_formula_sum '[Fe6 O4 F4]'
_cell_volume [177.2281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.0000 1
Fe Fe1 2 0.2500 0.0000 0.7262 1
Fe Fe2 2 0.2500 0.5000 0.3184 1
O O3 4 0.0329 0.5000 0.7705 1
F F4 2 0.2500 0.0000 0.0116 1
F F5 2 0.2500 0.0000 0.4807 1
] | 1.028 | 0.09 | 0.3199 | 0.0857 |
MP | HoFeO3 | data_[Ho4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6390]
_cell_length_b [7.7005]
_cell_length_c [5.3130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoFeO3]
_chemical_formula_sum '[Ho4 Fe4 O12]'
_cell_volume [230.7086]
_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 0.0697 0.2500 0.9803 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1933 0.5610 0.1904 1
O O3 4 0.0452 0.7500 0.6195 1
] | 1.567 | 0.012 | 0.4027 | 0.0176 |
MP | Na2H14CO10 | data_[Na16H112C8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0659]
_cell_length_b [14.6384]
_cell_length_c [19.4293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2H14CO10]
_chemical_formula_sum '[Na16 H112 C8 O80]'
_cell_volume [2009.6275]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0520 0.5114 0.2285 1
Na Na1 8 0.1476 0.5520 0.5553 1
H H2 8 0.0063 0.7145 0.6314 1
H H3 8 0.0094 0.0382 0.4227 1
H H4 8 0.0095 0.5679 0.9029 1
H H5 8 0.0415 0.5854 0.3632 1
H H6 8 0.0534 0.1529 0.5037 1
H H7 8 0.1100 0.1435 0.0425 1
H H8 8 0.1476 0.1573 0.2095 1
H H9 8 0.1575 0.1657 0.4311 1
H H10 8 0.1681 0.6320 0.7099 1
H H11 8 0.1850 0.5041 0.3536 1
H H12 8 0.2223 0.1290 0.9730 1
H H13 8 0.2225 0.1686 0.2864 1
H H14 8 0.2269 0.6529 0.7862 1
H H15 8 0.2315 0.7306 0.6243 1
C C16 8 0.0990 0.7433 0.8870 1
O O17 8 0.0457 0.2029 0.1229 1
O O18 8 0.0486 0.0080 0.6087 1
O O19 8 0.0506 0.5185 0.3554 1
O O20 8 0.0860 0.6738 0.9281 1
O O21 8 0.1284 0.0999 0.0042 1
O O22 8 0.1310 0.1210 0.4678 1
O O23 8 0.1313 0.6839 0.6309 1
O O24 8 0.1972 0.6022 0.7550 1
O O25 8 0.2004 0.1233 0.2488 1
O O26 8 0.2402 0.2400 0.3562 1
] | 4.197 | 0.018 | 0.6296 | 0.0243 |
MP | Rb2Ga2Ge3O10 | data_[Rb8Ga8Ge12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.8198]
_cell_length_b [6.7550]
_cell_length_c [12.8598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb2Ga2Ge3O10]
_chemical_formula_sum '[Rb8 Ga8 Ge12 O40]'
_cell_volume [1127.1290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1345 0.1417 0.3784 1
Rb Rb1 4 0.2383 0.3887 0.8689 1
Ga Ga2 4 0.0852 0.6455 0.4627 1
Ga Ga3 4 0.1326 0.3930 0.0649 1
Ge Ge4 4 0.0574 0.6349 0.1933 1
Ge Ge5 4 0.1260 0.8867 0.7021 1
Ge Ge6 2 0.0000 0.0083 0.0000 1
Ge Ge7 2 0.0000 0.2649 0.5000 1
O O8 4 0.0042 0.8731 0.8834 1
O O9 4 0.0288 0.4364 0.8691 1
O O10 4 0.0549 0.6881 0.6838 1
O O11 4 0.0553 0.1143 0.6533 1
O O12 4 0.1022 0.3963 0.5393 1
O O13 4 0.1153 0.1470 0.1111 1
O O14 4 0.1338 0.6096 0.1535 1
O O15 4 0.1400 0.6498 0.3811 1
O O16 4 0.1547 0.8476 0.5961 1
O O17 4 0.2410 0.9029 0.8844 1
] | 3.27 | 0.0 | 0.5688 | 0.0 |
MP | Al2Te4O11 | data_[Al4Te8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9488]
_cell_length_b [7.6287]
_cell_length_c [9.6777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2Te4O11]
_chemical_formula_sum '[Al4 Te8 O22]'
_cell_volume [505.2610]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1817 0.0030 0.6147 1
Te Te1 4 0.1758 0.6439 0.4139 1
Te Te2 4 0.3546 0.1402 0.3229 1
O O3 4 0.0307 0.6261 0.2312 1
O O4 4 0.0575 0.6349 0.9512 1
O O5 4 0.2918 0.1201 0.7843 1
O O6 4 0.3352 0.1449 0.5159 1
O O7 4 0.3690 0.6826 0.1514 1
O O8 2 0.0000 0.0000 0.0000 1
] | 2.778 | 0.007 | 0.5301 | 0.0115 |
MP | BaMn2FeSi2O9 | data_[Ba4Mn8Fe4Si8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6358]
_cell_length_b [7.0065]
_cell_length_c [5.4559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMn2FeSi2O9]
_chemical_formula_sum '[Ba4 Mn8 Fe4 Si8 O36]'
_cell_volume [783.8022]
_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 0.2194 0.0000 0.2408 1
Mn Mn1 4 0.0000 0.2363 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Fe Fe4 4 0.1411 0.5000 0.2126 1
Si Si5 8 0.1358 0.2265 0.7083 1
O O6 8 0.0560 0.2418 0.6737 1
O O7 8 0.1689 0.3099 0.9723 1
O O8 8 0.1703 0.3102 0.4761 1
O O9 4 0.0423 0.0000 0.2047 1
O O10 4 0.0489 0.5000 0.1746 1
O O11 4 0.1592 0.0000 0.7205 1
] | 0.023 | 0.026 | 0.0205 | 0.0325 |
MP | CeSe2 | data_[Ce24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [16.5632]
_cell_length_b [16.5632]
_cell_length_c [16.5632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce24 Se48]'
_cell_volume [4543.9531]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 24 0.1095 0.8438 0.7769 1
Se Se1 24 0.1369 0.2507 0.8544 1
Se Se2 12 0.0000 0.2500 0.4367 1
Se Se3 12 0.0000 0.2500 0.6437 1
] | 0.546 | 0.529 | 0.2172 | 0.3069 |
MP | Ag4TeO5 | data_[Ag32Te8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4628]
_cell_length_b [6.3147]
_cell_length_c [11.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag4TeO5]
_chemical_formula_sum '[Ag32 Te8 O40]'
_cell_volume [1152.4937]
_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
[
Ag Ag0 8 0.0609 0.2339 0.5199 1
Ag Ag1 8 0.0911 0.3763 0.2495 1
Ag Ag2 8 0.1975 0.1030 0.7307 1
Ag Ag3 4 0.0000 0.0746 0.7500 1
Ag Ag4 4 0.2500 0.2500 0.5000 1
Te Te5 8 0.1511 0.2761 0.9953 1
O O6 8 0.0590 0.4363 0.8915 1
O O7 8 0.0909 0.1500 0.1012 1
O O8 8 0.1232 0.0287 0.8899 1
O O9 8 0.1834 0.4805 0.6042 1
O O10 8 0.2380 0.3712 0.9061 1
] | 0.004 | 0.0 | 0.0051 | 0.0 |
MP | KGeSbO5 | data_[K8Ge8Sb8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4672]
_cell_length_b [6.7051]
_cell_length_c [10.9452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KGeSbO5]
_chemical_formula_sum '[K8 Ge8 Sb8 O40]'
_cell_volume [988.3460]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1105 0.7039 0.9346 1
K K1 4 0.1181 0.2740 0.1906 1
Ge Ge2 4 0.0022 0.8188 0.2515 1
Ge Ge3 4 0.1814 0.5113 0.5028 1
Sb Sb4 4 0.1176 0.0077 0.5008 1
Sb Sb5 4 0.2452 0.2568 0.7556 1
O O6 4 0.0030 0.0397 0.6146 1
O O7 4 0.0143 0.9999 0.3676 1
O O8 4 0.1010 0.3410 0.7722 1
O O9 4 0.1012 0.7134 0.5334 1
O O10 4 0.1066 0.3048 0.4630 1
O O11 4 0.1101 0.6686 0.2385 1
O O12 4 0.2203 0.0439 0.6297 1
O O13 4 0.2252 0.9731 0.3769 1
O O14 4 0.2298 0.0493 0.8843 1
O O15 4 0.2356 0.9620 0.1255 1
] | 2.717 | 0.0 | 0.5249 | 0.0 |
MP | K3Si3N5 | data_[K6Si6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5825]
_cell_length_b [7.2197]
_cell_length_c [8.2338]
_cell_angle_alpha [105.7663]
_cell_angle_beta [94.6904]
_cell_angle_gamma [100.9057]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3Si3N5]
_chemical_formula_sum '[K6 Si6 N10]'
_cell_volume [310.4720]
_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 0.1666 0.5716 0.3854 1
K K1 2 0.3524 0.3798 0.7562 1
K K2 2 0.3711 0.1750 0.0896 1
Si Si3 2 0.0675 0.6768 0.0175 1
Si Si4 2 0.0761 0.9056 0.7170 1
Si Si5 2 0.3133 0.0252 0.4057 1
N N6 2 0.0821 0.8773 0.2225 1
N N7 2 0.1511 0.7998 0.8683 1
N N8 2 0.1828 0.2261 0.4305 1
N N9 2 0.2186 0.4978 0.0548 1
N N10 2 0.3536 0.9588 0.6036 1
] | 2.24 | 0.09 | 0.4805 | 0.0857 |
MP | Mo3(Se2S)2 | data_[Mo3Se4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2791]
_cell_length_b [3.2791]
_cell_length_c [30.1648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3(Se2S)2]
_chemical_formula_sum '[Mo3 Se4 S2]'
_cell_volume [280.8888]
_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
[
Mo Mo0 1 0.0000 0.0000 0.1156 1
Mo Mo1 1 0.0000 0.0000 0.5784 1
Mo Mo2 1 0.3333 0.6667 0.3470 1
Se Se3 1 0.0000 0.0000 0.2910 1
Se Se4 1 0.0000 0.0000 0.4029 1
Se Se5 1 0.3333 0.6667 0.5223 1
Se Se6 1 0.3333 0.6667 0.6343 1
S S7 1 0.3333 0.6667 0.0647 1
S S8 1 0.3333 0.6667 0.1666 1
] | 0.562 | 0.017 | 0.2213 | 0.0232 |
MP | AlPO6 | data_[Al8P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5231]
_cell_length_b [9.6232]
_cell_length_c [9.8184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlPO6]
_chemical_formula_sum '[Al8 P8 O48]'
_cell_volume [805.2940]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1408 0.6839 0.1260 1
P P1 8 0.0399 0.1385 0.6604 1
O O2 8 0.0076 0.2050 0.7984 1
O O3 8 0.0260 0.5219 0.1712 1
O O4 8 0.0824 0.6907 0.9457 1
O O5 8 0.1930 0.0646 0.0558 1
O O6 8 0.2072 0.1755 0.6098 1
O O7 8 0.2318 0.6257 0.2991 1
] | 0.215 | 0.499 | 0.114 | 0.2954 |
MP | Na2Mn(SO4)2 | data_[Na8Mn4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2257]
_cell_length_b [8.2380]
_cell_length_c [8.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Mn(SO4)2]
_chemical_formula_sum '[Na8 Mn4 S8 O32]'
_cell_volume [670.8237]
_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 8 0.1393 0.4486 0.9405 1
Mn Mn1 4 0.0000 0.0790 0.2500 1
S S2 8 0.1863 0.2105 0.6797 1
O O3 8 0.1062 0.3676 0.6334 1
O O4 8 0.1397 0.0999 0.5325 1
O O5 8 0.1510 0.2636 0.2447 1
O O6 8 0.1555 0.1298 0.8106 1
] | 3.521 | 0.003 | 0.5866 | 0.0058 |
MP | ErH4I3O11 | data_[Er2H8I6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3740]
_cell_length_b [7.5995]
_cell_length_c [9.4419]
_cell_angle_alpha [80.1826]
_cell_angle_beta [85.2582]
_cell_angle_gamma [72.0577]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErH4I3O11]
_chemical_formula_sum '[Er2 H8 I6 O22]'
_cell_volume [495.7530]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.2298 0.6623 0.6724 1
H H1 2 0.0178 0.0680 0.6317 1
H H2 2 0.1927 0.0448 0.7325 1
H H3 2 0.3101 0.7978 0.9465 1
H H4 2 0.3289 0.5814 0.9731 1
I I5 2 0.1677 0.2613 0.9809 1
I I6 2 0.2358 0.3994 0.3655 1
I I7 2 0.4025 0.8369 0.2999 1
O O8 2 0.0771 0.4754 0.8467 1
O O9 2 0.1045 0.2304 0.3615 1
O O10 2 0.1355 0.9789 0.6754 1
O O11 2 0.1967 0.4237 0.5575 1
O O12 2 0.2139 0.7819 0.4279 1
O O13 2 0.2548 0.9268 0.1440 1
O O14 2 0.2705 0.7016 0.9112 1
O O15 2 0.3174 0.1097 0.8550 1
O O16 2 0.3399 0.3305 0.0681 1
O O17 2 0.4800 0.2389 0.3839 1
O O18 2 0.4972 0.4084 0.7313 1
] | 3.699 | 0.01 | 0.5986 | 0.0152 |
MP | SrLaI5 | data_[Sr4La4I20]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4118]
_cell_length_b [21.9828]
_cell_length_c [7.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SrLaI5]
_chemical_formula_sum '[Sr4 La4 I20]'
_cell_volume [1119.7969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4987 0.1769 0.7436 1
La La1 4 0.0000 0.0797 0.2506 1
I I2 4 0.0027 0.1969 0.5072 1
I I3 4 0.2459 0.0381 0.6079 1
I I4 4 0.2505 0.4620 0.3935 1
I I5 4 0.4929 0.3028 0.4942 1
I I6 4 0.4993 0.1298 0.2556 1
] | 2.185 | 0.091 | 0.4749 | 0.0864 |
MP | EuTi2CdO6F | data_[Eu4Ti8Cd4O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1968]
_cell_length_b [7.3945]
_cell_length_c [10.2567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuTi2CdO6F]
_chemical_formula_sum '[Eu4 Ti8 Cd4 O24 F4]'
_cell_volume [545.8255]
_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 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.2500 0.2500 0.2500 1
Cd Cd3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2039 0.4490 0.3758 1
O O5 4 0.0000 0.2500 0.1708 1
O O6 4 0.0000 0.2500 0.5752 1
F F7 4 0.0000 0.2500 0.8704 1
] | 0.015 | 0.382 | 0.0146 | 0.2469 |
MP | K7Nb14(P3O20)3 | data_[K14Nb28P18O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [37.4504]
_cell_length_b [10.7871]
_cell_length_c [6.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [K7Nb14(P3O20)3]
_chemical_formula_sum '[K14 Nb28 P18 O120]'
_cell_volume [2646.6824]
_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 0.1071 0.5000 0.2441 1
K K1 4 0.1117 0.0000 0.0333 1
K K2 2 0.0000 0.0000 0.0000 1
K K3 2 0.2500 0.0000 0.2743 1
K K4 2 0.2500 0.5000 0.4567 1
Nb Nb5 8 0.0549 0.3243 0.7438 1
Nb Nb6 8 0.1575 0.3223 0.7537 1
Nb Nb7 4 0.0536 0.0000 0.5199 1
Nb Nb8 4 0.1582 0.0000 0.5444 1
Nb Nb9 4 0.2500 0.3164 0.9545 1
P P10 8 0.0393 0.2618 0.2455 1
P P11 8 0.1758 0.2618 0.2539 1
P P12 2 0.2500 0.0000 0.7727 1
O O13 8 0.0012 0.2736 0.7723 1
O O14 8 0.0513 0.1260 0.2604 1
O O15 8 0.0525 0.3380 0.4314 1
O O16 8 0.0578 0.3181 0.0543 1
O O17 8 0.0584 0.1336 0.7044 1
O O18 8 0.1046 0.3394 0.7355 1
O O19 8 0.1518 0.2963 0.0670 1
O O20 8 0.1533 0.1367 0.7237 1
O O21 8 0.1613 0.3382 0.4400 1
O O22 8 0.1729 0.1228 0.2987 1
O O23 8 0.2104 0.3168 0.7749 1
O O24 8 0.2145 0.3004 0.2109 1
O O25 4 0.0443 0.5000 0.7525 1
O O26 4 0.1091 0.0000 0.4644 1
O O27 4 0.1596 0.5000 0.7889 1
O O28 4 0.2164 0.0000 0.6327 1
O O29 4 0.2500 0.1161 0.9178 1
O O30 2 0.0000 0.0000 0.5000 1
O O31 2 0.2500 0.5000 0.9845 1
] | 0.274 | 0.0 | 0.1358 | 0.0 |
MP | ZrCrAgS4 | data_[Zr4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4411]
_cell_length_b [7.5840]
_cell_length_c [10.2638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ZrCrAgS4]
_chemical_formula_sum '[Zr4 Cr4 Ag4 S16]'
_cell_volume [579.2247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.2500 0.2500 0.7500 1
Ag Ag2 4 0.0000 0.2500 0.1444 1
S S3 8 0.0000 0.0421 0.7491 1
S S4 8 0.2355 0.2500 0.5112 1
] | 0.377 | 0.009 | 0.1696 | 0.014 |
MP | Li4VP2(O4F)2 | data_[Li16V4P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.4618]
_cell_length_b [10.9454]
_cell_length_c [10.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4VP2(O4F)2]
_chemical_formula_sum '[Li16 V4 P8 O32 F8]'
_cell_volume [748.5812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0310 0.0826 0.7452 1
Li Li1 2 0.2654 0.3383 0.7255 1
Li Li2 2 0.2697 0.0217 0.9616 1
Li Li3 2 0.4943 0.4188 0.2329 1
Li Li4 2 0.4996 0.2453 0.5048 1
Li Li5 2 0.5013 0.2447 0.9898 1
Li Li6 2 0.7288 0.1538 0.2729 1
Li Li7 2 0.7488 0.4759 0.0393 1
V V8 2 0.9926 0.2533 0.4973 1
V V9 2 0.9928 0.2513 0.9975 1
P P10 2 0.2538 0.1714 0.2575 1
P P11 2 0.2643 0.4915 0.9705 1
P P12 2 0.7344 0.3327 0.7395 1
P P13 2 0.7546 0.0072 0.0330 1
O O14 2 0.0611 0.4172 0.0097 1
O O15 2 0.0622 0.2326 0.3301 1
O O16 2 0.2165 0.2014 0.1147 1
O O17 2 0.2252 0.3754 0.5223 1
O O18 2 0.2459 0.0355 0.2842 1
O O19 2 0.2860 0.4895 0.8280 1
O O20 2 0.4463 0.4328 0.0412 1
O O21 2 0.4520 0.2347 0.3032 1
O O22 2 0.5401 0.2718 0.6888 1
O O23 2 0.5503 0.0639 0.9954 1
O O24 2 0.7438 0.4698 0.7192 1
O O25 2 0.7620 0.3002 0.8840 1
O O26 2 0.7699 0.1263 0.4754 1
O O27 2 0.8014 0.0067 0.1738 1
O O28 2 0.9331 0.2696 0.6735 1
O O29 2 0.9367 0.0826 0.9634 1
F F30 2 0.1970 0.1333 0.5488 1
F F31 2 0.2088 0.2283 0.8719 1
F F32 2 0.7745 0.3657 0.4613 1
F F33 2 0.7805 0.2646 0.1216 1
] | 1.585 | 0.027 | 0.4051 | 0.0335 |
MP | Li2MnFe(BO3)2 | data_[Li6Mn3Fe3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.2438]
_cell_length_b [3.1651]
_cell_length_c [14.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2MnFe(BO3)2]
_chemical_formula_sum '[Li6 Mn3 Fe3 B6 O18]'
_cell_volume [373.3584]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1330 0.5000 0.8493 1
Li Li1 1 0.1586 0.5000 0.1424 1
Li Li2 1 0.2072 0.5000 0.5080 1
Li Li3 1 0.6320 0.5000 0.3489 1
Li Li4 1 0.6583 0.5000 0.6424 1
Li Li5 1 0.7072 0.5000 0.0098 1
Mn Mn6 1 0.3655 0.0000 0.9941 1
Mn Mn7 1 0.8082 0.0000 0.8202 1
Mn Mn8 1 0.8667 0.0000 0.4937 1
Fe Fe9 1 0.3121 0.0000 0.3198 1
Fe Fe10 1 0.3245 0.0000 0.6834 1
Fe Fe11 1 0.8251 0.0000 0.1839 1
B B12 1 0.0002 0.0000 0.0013 1
B B13 1 0.0008 0.5000 0.3319 1
B B14 1 0.0021 0.5000 0.6667 1
B B15 1 0.4982 0.5000 0.8324 1
B B16 1 0.4988 0.0000 0.5007 1
B B17 1 0.5013 0.5000 0.1675 1
O O18 1 0.0168 0.0000 0.9044 1
O O19 1 0.1369 0.0000 0.0582 1
O O20 1 0.1535 0.5000 0.7098 1
O O21 1 0.1550 0.5000 0.3721 1
O O22 1 0.3455 0.0000 0.5418 1
O O23 1 0.3608 0.5000 0.8887 1
O O24 1 0.3616 0.5000 0.2221 1
O O25 1 0.4824 0.5000 0.7356 1
O O26 1 0.4890 0.5000 0.0709 1
O O27 1 0.5125 0.0000 0.4035 1
O O28 1 0.6365 0.0000 0.5567 1
O O29 1 0.6515 0.5000 0.8741 1
O O30 1 0.6534 0.5000 0.2099 1
O O31 1 0.8461 0.0000 0.0418 1
O O32 1 0.8619 0.5000 0.7202 1
O O33 1 0.8630 0.5000 0.3886 1
O O34 1 0.9827 0.5000 0.2353 1
O O35 1 0.9910 0.5000 0.5699 1
] | 2.992 | 0.006 | 0.5476 | 0.0101 |
MP | SnTe5Pb4 | data_[Sn3Te15Pb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6589]
_cell_length_b [4.6589]
_cell_length_c [56.1827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SnTe5Pb4]
_chemical_formula_sum '[Sn3 Te15 Pb12]'
_cell_volume [1056.1013]
_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
[
Sn Sn0 3 0.0000 0.0000 0.0000 1
Te Te1 6 0.0000 0.0000 0.0999 1
Te Te2 6 0.0000 0.0000 0.3008 1
Te Te3 3 -0.0000 -0.0000 0.5000 1
Pb Pb4 6 0.0000 0.0000 0.2000 1
Pb Pb5 6 0.0000 0.0000 0.4000 1
] | 0.657 | 0.003 | 0.2444 | 0.0058 |
MP | Cs2NaSbBr6 | data_[Cs8Na4Sb4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5534]
_cell_length_b [11.5534]
_cell_length_c [11.5534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaSbBr6]
_chemical_formula_sum '[Cs8 Na4 Sb4 Br24]'
_cell_volume [1542.1656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2442 1
] | 2.556 | 0.014 | 0.5107 | 0.0199 |
MP | Cs2Mn3S4 | data_[Cs4Mn6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [5.9919]
_cell_length_b [14.0335]
_cell_length_c [5.9865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Cs2Mn3S4]
_chemical_formula_sum '[Cs4 Mn6 S8]'
_cell_volume [503.3837]
_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 0.2500 0.2500 0.7535 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
S S4 8 0.2408 0.4075 0.2601 1
] | 0.035 | 0.034 | 0.0285 | 0.0402 |
MP | K2Pb3C3O9F2 | data_[K4Pb6C6O18F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3761]
_cell_length_b [5.3761]
_cell_length_c [23.6209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K2Pb3C3O9F2]
_chemical_formula_sum '[K4 Pb6 C6 O18 F4]'
_cell_volume [591.2340]
_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 0.3333 0.6667 0.8468 1
Pb Pb1 4 0.3333 0.6667 0.4519 1
Pb Pb2 2 0.3333 0.6667 0.2500 1
C C3 4 0.0000 0.0000 0.0652 1
C C4 2 0.0000 0.0000 0.2500 1
O O5 12 0.1400 0.2800 0.5649 1
O O6 6 0.1399 0.2798 0.7500 1
F F7 4 0.3333 0.6667 0.3542 1
] | 3.287 | 0.0 | 0.57 | 0.0 |
MP | Rb3NdN6 | data_[Rb18Nd6N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [11.8543]
_cell_length_b [11.8543]
_cell_length_c [14.1539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Rb3NdN6]
_chemical_formula_sum '[Rb18 Nd6 N36]'
_cell_volume [1722.4947]
_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
[
Rb Rb0 9 0.0000 0.3435 0.5000 1
Rb Rb1 9 0.0000 0.6648 0.0000 1
Nd Nd2 6 0.0000 0.0000 0.2538 1
N N3 18 0.0240 0.8463 0.1593 1
N N4 18 0.0250 0.1827 0.6590 1
] | 0.159 | 1.68 | 0.0913 | 0.602 |
MP | HfPbO3 | data_[Hf8Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [5.9314]
_cell_length_b [11.8041]
_cell_length_c [8.3040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [HfPbO3]
_chemical_formula_sum '[Hf8 Pb8 O24]'
_cell_volume [581.4065]
_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
[
Hf Hf0 4 0.2431 0.1207 0.7468 1
Hf Hf1 4 0.2437 0.1212 0.2454 1
Pb Pb2 4 0.2018 0.3655 0.0083 1
Pb Pb3 4 0.2020 0.3606 0.5079 1
O O4 4 0.0284 0.2588 0.7256 1
O O5 4 0.0379 0.2626 0.2491 1
O O6 4 0.2171 0.6213 0.4921 1
O O7 4 0.2238 0.6451 0.9926 1
O O8 2 0.0000 0.0000 0.2285 1
O O9 2 0.0000 0.0000 0.7503 1
O O10 2 0.0000 0.5000 0.2135 1
O O11 2 0.0000 0.5000 0.7521 1
] | 2.779 | 0.013 | 0.5302 | 0.0188 |
MP | CaMg2TiAl2SiO10 | data_[Ca4Mg8Ti4Al8Si4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0212]
_cell_length_b [9.9128]
_cell_length_c [10.4840]
_cell_angle_alpha [64.5544]
_cell_angle_beta [84.2892]
_cell_angle_gamma [65.7421]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMg2TiAl2SiO10]
_chemical_formula_sum '[Ca4 Mg8 Ti4 Al8 Si4 O40]'
_cell_volume [768.4522]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.3690 0.3926 0.9484 1
Ca Ca1 1 0.3964 0.3681 0.4215 1
Ca Ca2 1 0.6040 0.6313 0.5807 1
Ca Ca3 1 0.6253 0.6196 0.0413 1
Mg Mg4 1 0.0546 0.0579 0.8483 1
Mg Mg5 1 0.0558 0.0558 0.3452 1
Mg Mg6 1 0.2660 0.2610 0.7456 1
Mg Mg7 1 0.5011 0.9985 0.9934 1
Mg Mg8 1 0.8227 0.8582 0.4602 1
Mg Mg9 1 0.8513 0.8285 0.9428 1
Mg Mg10 1 0.9366 0.9449 0.6527 1
Mg Mg11 1 0.9496 0.9428 0.1536 1
Ti Ti12 1 0.1536 0.1701 0.0440 1
Ti Ti13 1 0.1798 0.1441 0.5408 1
Ti Ti14 1 0.7408 0.7510 0.2447 1
Ti Ti15 1 0.9886 0.5012 0.5081 1
Al Al16 1 0.0471 0.4332 0.2036 1
Al Al17 1 0.3283 0.7682 0.7603 1
Al Al18 1 0.3460 0.7709 0.2555 1
Al Al19 1 0.4398 0.0510 0.3019 1
Al Al20 1 0.5679 0.9402 0.6958 1
Al Al21 1 0.7693 0.3351 0.4456 1
Al Al22 1 0.7743 0.3409 0.9327 1
Al Al23 1 0.9526 0.5674 0.8054 1
Si Si24 1 0.2245 0.6608 0.0695 1
Si Si25 1 0.2328 0.6601 0.5564 1
Si Si26 1 0.6551 0.2334 0.7437 1
Si Si27 1 0.6655 0.2327 0.2364 1
O O28 1 0.0449 0.2718 0.1732 1
O O29 1 0.0581 0.2819 0.6512 1
O O30 1 0.0624 0.8323 0.0184 1
O O31 1 0.0662 0.8291 0.5105 1
O O32 1 0.1223 0.3744 0.3849 1
O O33 1 0.1367 0.3767 0.8777 1
O O34 1 0.1585 0.9572 0.7075 1
O O35 1 0.1654 0.9507 0.2091 1
O O36 1 0.1948 0.4978 0.1015 1
O O37 1 0.2096 0.4970 0.5671 1
O O38 1 0.2610 0.0639 0.9256 1
O O39 1 0.2767 0.0499 0.4154 1
O O40 1 0.3171 0.6258 0.2149 1
O O41 1 0.3223 0.6200 0.7071 1
O O42 1 0.3579 0.6625 0.9487 1
O O43 1 0.3719 0.1244 0.1187 1
O O44 1 0.3736 0.6783 0.4436 1
O O45 1 0.3741 0.1324 0.6173 1
O O46 1 0.4923 0.2160 0.8228 1
O O47 1 0.5026 0.2014 0.2980 1
O O48 1 0.5032 0.7938 0.6940 1
O O49 1 0.5275 0.7771 0.1782 1
O O50 1 0.6148 0.8599 0.3717 1
O O51 1 0.6180 0.3185 0.5687 1
O O52 1 0.6193 0.8735 0.8796 1
O O53 1 0.6291 0.3305 0.0619 1
O O54 1 0.6680 0.3662 0.2906 1
O O55 1 0.6780 0.3721 0.7784 1
O O56 1 0.7216 0.9671 0.5849 1
O O57 1 0.7377 0.9319 0.0918 1
O O58 1 0.7898 0.5124 0.4351 1
O O59 1 0.7998 0.5145 0.9037 1
O O60 1 0.8275 0.0690 0.7890 1
O O61 1 0.8324 0.0649 0.2824 1
O O62 1 0.8579 0.6101 0.1468 1
O O63 1 0.8866 0.6082 0.6244 1
O O64 1 0.9367 0.7187 0.3401 1
O O65 1 0.9508 0.1596 0.9873 1
O O66 1 0.9551 0.1632 0.4829 1
O O67 1 0.9791 0.7255 0.8170 1
] | 2.324 | 0.014 | 0.4888 | 0.0199 |
MP | K3VC5N5O | data_[K12V4C20N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [13.5593]
_cell_length_b [8.6147]
_cell_length_c [9.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K3VC5N5O]
_chemical_formula_sum '[K12 V4 C20 N20 O4]'
_cell_volume [1154.9536]
_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 0.0097 0.8651 0.2425 1
K K1 4 0.0210 0.3697 0.2174 1
K K2 4 0.2476 0.6246 0.5009 1
V V3 4 0.2254 0.1272 0.4204 1
C C4 4 0.1350 0.2988 0.5134 1
C C5 4 0.1356 0.9532 0.5125 1
C C6 4 0.1625 0.4541 0.9049 1
C C7 4 0.1628 0.8003 0.8988 1
C C8 4 0.2061 0.6296 0.1314 1
N N9 4 0.0854 0.3965 0.5607 1
N N10 4 0.0857 0.8550 0.5585 1
N N11 4 0.1028 0.3556 0.9005 1
N N12 4 0.1034 0.8985 0.8874 1
N N13 4 0.1650 0.6302 0.2362 1
O O14 4 0.1743 0.1303 0.2656 1
] | 2.941 | 0.274 | 0.5435 | 0.1958 |
MP | BH8CN | data_[B4H32C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4106]
_cell_length_b [6.6493]
_cell_length_c [5.0390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BH8CN]
_chemical_formula_sum '[B4 H32 C4 N4]'
_cell_volume [382.3218]
_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
[
B B0 4 0.0325 0.7500 0.3194 1
H H1 8 0.0438 0.6264 0.7171 1
H H2 8 0.0716 0.5993 0.2110 1
H H3 8 0.2430 0.6163 0.5546 1
H H4 4 0.0746 0.2500 0.6764 1
H H5 4 0.2311 0.7500 0.8625 1
C C6 4 0.2070 0.7500 0.6517 1
N N7 4 0.0776 0.7500 0.6204 1
] | 6.158 | 0.131 | 0.7257 | 0.114 |
MP | Ga2CoO4 | data_[Ga32Co16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3104]
_cell_length_b [5.9830]
_cell_length_c [19.7032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ga2CoO4]
_chemical_formula_sum '[Ga32 Co16 O64]'
_cell_volume [1198.0878]
_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
[
Ga Ga0 4 0.1256 0.2472 0.1263 1
Ga Ga1 4 0.1269 0.2552 0.6253 1
Ga Ga2 4 0.3763 0.2522 0.3749 1
Ga Ga3 4 0.3769 0.2450 0.8756 1
Ga Ga4 2 0.0995 0.0000 0.7804 1
Ga Ga5 2 0.1000 0.5000 0.2836 1
Ga Ga6 2 0.2493 0.5000 0.7479 1
Ga Ga7 2 0.3492 0.5000 0.0306 1
Ga Ga8 2 0.3494 0.0000 0.5303 1
Ga Ga9 2 0.4006 0.5000 0.2180 1
Ga Ga10 2 0.4993 0.5000 0.4974 1
Ga Ga11 2 0.4993 0.0000 0.9980 1
Co Co12 2 0.1231 0.5000 0.8753 1
Co Co13 2 0.1247 0.0000 0.3734 1
Co Co14 2 0.1523 0.5000 0.4676 1
Co Co15 2 0.1529 0.0000 0.9702 1
Co Co16 2 0.2504 0.0000 0.2504 1
Co Co17 2 0.3730 0.5000 0.6251 1
Co Co18 2 0.3738 0.0000 0.1274 1
Co Co19 2 0.4026 0.0000 0.7188 1
O O20 4 0.0489 0.2676 0.9368 1
O O21 4 0.0493 0.2293 0.4349 1
O O22 4 0.1973 0.2614 0.8131 1
O O23 4 0.1979 0.2453 0.3158 1
O O24 4 0.2988 0.2682 0.6864 1
O O25 4 0.3029 0.2472 0.1846 1
O O26 4 0.4460 0.2371 0.0634 1
O O27 4 0.4475 0.2616 0.5628 1
O O28 2 0.0641 0.0000 0.1843 1
O O29 2 0.0653 0.0000 0.6822 1
O O30 2 0.0667 0.5000 0.1832 1
O O31 2 0.0742 0.5000 0.6852 1
O O32 2 0.1793 0.5000 0.0633 1
O O33 2 0.1803 0.0000 0.5639 1
O O34 2 0.1830 0.0000 0.0733 1
O O35 2 0.1841 0.5000 0.5698 1
O O36 2 0.3154 0.5000 0.9322 1
O O37 2 0.3172 0.0000 0.4328 1
O O38 2 0.3238 0.0000 0.9355 1
O O39 2 0.3260 0.5000 0.4343 1
O O40 2 0.4304 0.5000 0.8140 1
O O41 2 0.4332 0.5000 0.3148 1
O O42 2 0.4342 0.0000 0.8206 1
O O43 2 0.4345 0.0000 0.3166 1
] | 0.747 | 0.247 | 0.2647 | 0.1818 |
MP | PrH3(SO4)3 | data_[Pr2H6S6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.6547]
_cell_length_b [9.6547]
_cell_length_c [5.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [PrH3(SO4)3]
_chemical_formula_sum '[Pr2 H6 S6 O24]'
_cell_volume [477.9307]
_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
[
Pr Pr0 2 0.3333 0.6667 0.7524 1
H H1 6 0.0581 0.8355 0.6343 1
S S2 6 0.0973 0.4013 0.2493 1
O O3 6 0.0233 0.2111 0.2537 1
O O4 6 0.0350 0.5668 0.7489 1
O O5 6 0.1937 0.4491 0.4562 1
O O6 6 0.1960 0.4586 0.0457 1
] | 5.304 | 0.002 | 0.6879 | 0.0042 |
MP | SrP2(H2O3)3 | data_[Sr2P4H12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7356]
_cell_length_b [7.3782]
_cell_length_c [8.6730]
_cell_angle_alpha [102.0328]
_cell_angle_beta [110.0050]
_cell_angle_gamma [95.9278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrP2(H2O3)3]
_chemical_formula_sum '[Sr2 P4 H12 O18]'
_cell_volume [388.8979]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3986 0.7487 0.3089 1
P P1 2 0.1573 0.0946 0.8724 1
P P2 2 0.2382 0.1987 0.2386 1
H H3 2 0.0248 0.7114 0.4637 1
H H4 2 0.1671 0.4683 0.9372 1
H H5 2 0.1838 0.6777 0.9194 1
H H6 2 0.2260 0.8577 0.6095 1
H H7 2 0.2493 0.5135 0.5675 1
H H8 2 0.2779 0.4764 0.7443 1
O O9 2 0.0098 0.2354 0.8560 1
O O10 2 0.0200 0.8806 0.8247 1
O O11 2 0.1843 0.7446 0.5124 1
O O12 2 0.2607 0.4120 0.6271 1
O O13 2 0.2626 0.4083 0.2765 1
O O14 2 0.2703 0.5882 0.9640 1
O O15 2 0.2948 0.1170 0.0723 1
O O16 2 0.3081 0.0821 0.7797 1
O O17 2 0.3581 0.1052 0.3708 1
] | 5.338 | 0.028 | 0.6896 | 0.0345 |
MP | In(PO3)3 | data_[In4P12O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.7940]
_cell_length_b [6.6872]
_cell_length_c [9.8385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [In(PO3)3]
_chemical_formula_sum '[In4 P12 O36]'
_cell_volume [722.9299]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.2478 0.2631 0.0007 1
P P1 4 0.1041 0.0835 0.1721 1
P P2 4 0.3941 0.4003 0.8319 1
P P3 4 0.4914 0.0720 0.7301 1
O O4 4 0.0121 0.2621 0.1309 1
O O5 4 0.0186 0.0687 0.5189 1
O O6 4 0.1102 0.4989 0.8879 1
O O7 4 0.1434 0.0166 0.8346 1
O O8 4 0.2020 0.8418 0.6618 1
O O9 4 0.2881 0.6181 0.3371 1
O O10 4 0.3831 0.4460 0.2121 1
O O11 4 0.4048 0.0746 0.0956 1
O O12 4 0.4191 0.1859 0.7876 1
] | 4.378 | 0.004 | 0.64 | 0.0073 |
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