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 | BaCaO2 | data_[Ba4Ca4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3244]
_cell_length_b [3.7641]
_cell_length_c [12.2617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCaO2]
_chemical_formula_sum '[Ba4 Ca4 O8]'
_cell_volume [291.9021]
_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 0.0936 0.2500 0.1422 1
Ca Ca1 4 0.0910 0.7500 0.3927 1
O O2 4 0.1512 0.2500 0.7523 1
O O3 4 0.2159 0.2500 0.4817 1
] | 2.816 | 0.054 | 0.5333 | 0.0577 |
MP | Ca(VN2)2 | data_[Ca12V24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.1819]
_cell_length_b [10.1819]
_cell_length_c [10.1819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ca(VN2)2]
_chemical_formula_sum '[Ca12 V24 N48]'
_cell_volume [1055.5718]
_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
[
Ca Ca0 8 0.1210 0.6210 0.8790 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
V V2 24 0.1124 0.2126 0.3597 1
N N3 24 0.0301 0.0743 0.2719 1
N N4 24 0.1266 0.7206 0.6520 1
] | 1.49 | 0.097 | 0.3923 | 0.0907 |
MP | VGa2O5 | data_[V4Ga8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0451]
_cell_length_b [5.0507]
_cell_length_c [6.9887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VGa2O5]
_chemical_formula_sum '[V4 Ga8 O20]'
_cell_volume [332.0766]
_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
[
V V0 4 0.0000 0.0000 0.0000 1
Ga Ga1 8 0.1362 0.4968 0.2281 1
O O2 8 0.0883 0.3341 0.4539 1
O O3 8 0.1813 0.1490 0.1469 1
O O4 4 0.0000 0.2015 0.7500 1
] | 1.666 | 0.059 | 0.4156 | 0.0618 |
MP | Ca3Mn2O12 | data_[Ca24Mn16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8214]
_cell_length_b [12.8214]
_cell_length_c [12.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Mn2O12]
_chemical_formula_sum '[Ca24 Mn16 O96]'
_cell_volume [2107.6802]
_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
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Mn Mn1 16 0.0000 0.0000 0.0000 1
O O2 96 0.0154 0.0592 0.6334 1
] | 0.08 | 0.399 | 0.0543 | 0.2543 |
MP | Ga2TcPd | data_[Ga4Tc2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6869]
_cell_length_b [10.3925]
_cell_length_c [14.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ga2TcPd]
_chemical_formula_sum '[Ga4 Tc2 Pd2]'
_cell_volume [1473.6965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.2494 0.5000 0.5000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 1.025 | 2.275 | 0.3194 | 0.6981 |
MP | In2Ag3(PO4)3 | data_[In8Ag12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
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 [12.8621]
_cell_length_b [13.1086]
_cell_length_c [6.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In2Ag3(PO4)3]
_chemical_formula_sum '[In8 Ag12 P12 O48]'
_cell_volume [1033.4881]
_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 8 0.2291 0.1565 0.1537 1
Ag Ag1 4 0.0000 0.0009 0.2500 1
Ag Ag2 4 0.0000 0.2769 0.2500 1
Ag Ag3 4 0.0000 0.5000 0.0000 1
P P4 8 0.2425 0.1012 0.6390 1
P P5 4 0.0000 0.2683 0.7500 1
O O6 8 0.0533 0.1984 0.9552 1
O O7 8 0.0891 0.3399 0.7190 1
O O8 8 0.1355 0.4252 0.3258 1
O O9 8 0.1718 0.0015 0.6288 1
O O10 8 0.1789 0.1602 0.4209 1
O O11 8 0.2404 0.1706 0.8287 1
] | 0.989 | 0.005 | 0.3129 | 0.0088 |
MP | Cs2RbTlI6 | data_[Cs8Rb4Tl4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.0216]
_cell_length_b [13.0216]
_cell_length_c [13.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbTlI6]
_chemical_formula_sum '[Cs8 Rb4 Tl4 I24]'
_cell_volume [2207.9552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2319 1
] | 0.612 | 0.101 | 0.2337 | 0.0936 |
MP | LaFeO3 | data_[La4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.1244]
_cell_length_b [6.4529]
_cell_length_c [5.6623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LaFeO3]
_chemical_formula_sum '[La4 Fe4 O12]'
_cell_volume [333.3911]
_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 0.2494 0.2484 0.0006 1
Fe Fe1 2 0.0000 0.3287 0.5067 1
Fe Fe2 2 0.0000 0.8163 0.9964 1
O O3 4 0.1646 0.9186 0.1465 1
O O4 4 0.1648 0.4233 0.3504 1
O O5 2 0.0000 0.2932 0.8303 1
O O6 2 0.0000 0.7875 0.6714 1
] | 1.766 | 0.292 | 0.428 | 0.2048 |
MP | USO6 | data_[U4S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [6.8268]
_cell_length_b [6.0186]
_cell_length_c [12.9657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [USO6]
_chemical_formula_sum '[U4 S4 O24]'
_cell_volume [518.5203]
_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 0.3218 0.2465 0.6607 1
S S1 4 0.2148 0.5418 0.8939 1
O O2 4 0.0196 0.6550 0.8566 1
O O3 4 0.2254 0.0548 0.4999 1
O O4 4 0.2354 0.1388 0.3190 1
O O5 4 0.2466 0.5033 0.5939 1
O O6 4 0.3798 0.7070 0.9008 1
O O7 4 0.4098 0.5142 0.2310 1
] | 1.95 | 0.0 | 0.4496 | 0.0 |
MP | Mn2PH2CO7 | data_[Mn8P4H8C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3450]
_cell_length_b [6.5942]
_cell_length_c [10.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2PH2CO7]
_chemical_formula_sum '[Mn8 P4 H8 C4 O28]'
_cell_volume [621.2546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1164 0.1463 0.9742 1
Mn Mn1 4 0.2345 0.5263 0.2329 1
P P2 4 0.1018 0.6513 0.8946 1
H H3 4 0.2655 0.0445 0.2785 1
H H4 4 0.3780 0.1216 0.2218 1
C C5 4 0.4595 0.0460 0.0415 1
O O6 4 0.0450 0.0988 0.7386 1
O O7 4 0.0781 0.6731 0.4854 1
O O8 4 0.1566 0.0333 0.5026 1
O O9 4 0.2137 0.7008 0.8381 1
O O10 4 0.2823 0.1507 0.2183 1
O O11 4 0.3281 0.0905 0.9632 1
O O12 4 0.4718 0.5696 0.3206 1
] | 1.075 | 0.017 | 0.3282 | 0.0232 |
MP | BaAgSbS3 | data_[Ba8Ag8Sb8S24]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4811]
_cell_length_b [8.2066]
_cell_length_c [17.4176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaAgSbS3]
_chemical_formula_sum '[Ba8 Ag8 Sb8 S24]'
_cell_volume [1328.0153]
_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
[
Ba Ba0 8 0.1729 0.3757 0.6106 1
Ag Ag1 4 0.0000 0.0751 0.7500 1
Ag Ag2 4 0.0000 0.3049 0.2500 1
Sb Sb3 8 0.1692 0.1438 0.0803 1
S S4 8 0.0194 0.0439 0.8946 1
S S5 8 0.1384 0.4432 0.4183 1
S S6 8 0.2347 0.2706 0.2142 1
] | 1.423 | 0.0 | 0.3829 | 0.0 |
MP | Li7Fe2P7O24 | data_[Li14Fe4P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [15.0629]
_cell_length_b [5.0871]
_cell_length_c [12.1111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li7Fe2P7O24]
_chemical_formula_sum '[Li14 Fe4 P14 O48]'
_cell_volume [922.4951]
_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 0.0530 0.2554 0.5166 1
Li Li1 4 0.1370 0.2021 0.8852 1
Li Li2 4 0.4069 0.1689 0.0692 1
Li Li3 2 0.5000 0.3001 0.7500 1
Fe Fe4 4 0.2822 0.3687 0.7040 1
P P5 4 0.1400 0.1314 0.1591 1
P P6 4 0.2738 0.3824 0.4532 1
P P7 4 0.3939 0.1337 0.3089 1
P P8 2 0.0000 0.4515 0.2500 1
O O9 4 0.0154 0.4003 0.8585 1
O O10 4 0.0803 0.1259 0.0492 1
O O11 4 0.0820 0.2500 0.2538 1
O O12 4 0.1680 0.1366 0.7101 1
O O13 4 0.1890 0.2756 0.4907 1
O O14 4 0.2194 0.3147 0.1570 1
O O15 4 0.2566 0.3982 0.8653 1
O O16 4 0.3182 0.1334 0.3938 1
O O17 4 0.3440 0.4665 0.5494 1
O O18 4 0.3589 0.0520 0.7117 1
O O19 4 0.4012 0.4168 0.2652 1
O O20 4 0.4776 0.0210 0.3718 1
] | 2.558 | 0.068 | 0.5109 | 0.069 |
MP | Li3VSiO5 | data_[Li12V4Si4O20]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5299]
_cell_length_b [15.9889]
_cell_length_c [4.9461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3VSiO5]
_chemical_formula_sum '[Li12 V4 Si4 O20]'
_cell_volume [437.3148]
_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 0.1640 0.4937 0.0042 1
Li Li1 4 0.1664 0.9091 0.0007 1
Li Li2 4 0.1733 0.3051 0.0051 1
V V3 4 0.1757 0.6976 0.0041 1
Si Si4 4 0.1625 0.0968 0.0052 1
O O5 4 0.1186 0.8983 0.6043 1
O O6 4 0.1596 0.2982 0.5960 1
O O7 4 0.1729 0.1007 0.6651 1
O O8 4 0.1861 0.5156 0.6069 1
O O9 4 0.1918 0.6855 0.6034 1
] | 1.707 | 0.05 | 0.4208 | 0.0544 |
MP | Fe10O9F11 | data_[Fe10O9F11]
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 [Pm]
_cell_length_a [4.7609]
_cell_length_b [15.4207]
_cell_length_c [4.7749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe10O9F11]
_chemical_formula_sum '[Fe10 O9 F11]'
_cell_volume [350.0771]
_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
[
Fe Fe0 2 0.0060 0.4034 0.0059 1
Fe Fe1 2 0.5079 0.3115 0.5157 1
Fe Fe2 2 0.5487 0.1033 0.4936 1
Fe Fe3 2 0.9677 0.1971 0.9882 1
Fe Fe4 1 0.5021 0.5000 0.5018 1
Fe Fe5 1 0.9582 0.0000 0.0102 1
O O6 2 0.3037 0.4000 0.3065 1
O O7 2 0.6890 0.2034 0.6872 1
O O8 2 0.7047 0.4025 0.7068 1
O O9 2 0.8066 0.1014 0.1892 1
O O10 1 0.6926 0.0000 0.6863 1
F F11 2 0.1916 0.0999 0.8058 1
F F12 2 0.1926 0.2951 0.8090 1
F F13 2 0.2952 0.2016 0.2935 1
F F14 2 0.8037 0.2966 0.1958 1
F F15 1 0.2065 0.5000 0.8031 1
F F16 1 0.3037 0.0000 0.2975 1
F F17 1 0.8022 0.5000 0.2066 1
] | 0.326 | 0.109 | 0.1534 | 0.0992 |
MP | Sc36In5Co13 | data_[Sc72In10Co26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8858]
_cell_length_b [8.7950]
_cell_length_c [19.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc36In5Co13]
_chemical_formula_sum '[Sc72 In10 Co26]'
_cell_volume [2177.6108]
_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
[
Sc Sc0 8 0.0411 0.2000 0.2725 1
Sc Sc1 8 0.0612 0.2724 0.4410 1
Sc Sc2 8 0.1035 0.2149 0.8967 1
Sc Sc3 8 0.1247 0.2982 0.0621 1
Sc Sc4 8 0.2110 0.3010 0.6035 1
Sc Sc5 8 0.2291 0.2134 0.7682 1
Sc Sc6 4 0.0626 0.5000 0.1734 1
Sc Sc7 4 0.0785 0.5000 0.6799 1
Sc Sc8 4 0.0802 0.0000 0.6362 1
Sc Sc9 4 0.1035 0.0000 0.1601 1
Sc Sc10 4 0.2115 0.0000 0.5082 1
Sc Sc11 4 0.2471 0.0000 0.0157 1
In In12 4 0.1665 0.5000 0.3335 1
In In13 4 0.1669 0.5000 0.8326 1
In In14 2 0.0000 0.0000 0.0000 1
Co Co15 4 0.0448 0.5000 0.9562 1
Co Co16 4 0.0771 0.5000 0.5400 1
Co Co17 4 0.0854 0.0000 0.7952 1
Co Co18 4 0.1224 0.0000 0.3777 1
Co Co19 4 0.2110 0.0000 0.2897 1
Co Co20 4 0.2472 0.0000 0.8719 1
Co Co21 2 0.0000 0.0000 0.5000 1
] | 0.012 | 0.0 | 0.0122 | 0.0 |
MP | CdI2 | data_[Cd4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3329]
_cell_length_b [4.3329]
_cell_length_c [29.6400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd4 I8]'
_cell_volume [481.9080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3333 0.6667 0.2500 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Cd Cd2 1 0.0000 0.0000 0.5000 1
I I3 2 0.0000 0.0000 0.3083 1
I I4 2 0.3333 0.6667 0.8083 1
I I5 2 0.3333 0.6667 0.0583 1
I I6 2 0.3333 0.6667 0.5583 1
] | 2.216 | 0.0 | 0.478 | 0.0 |
MP | Ca3W2O9 | data_[Ca6W4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5719]
_cell_length_b [7.7913]
_cell_length_c [9.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca3W2O9]
_chemical_formula_sum '[Ca6 W4 O18]'
_cell_volume [550.6270]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.1560 0.2500 0.7845 1
Ca Ca2 2 0.3575 0.2500 0.2497 1
W W3 2 0.1514 0.7500 0.7075 1
W W4 2 0.4357 0.7500 0.2731 1
O O5 4 0.1057 0.5580 0.7960 1
O O6 4 0.2979 0.5580 0.2241 1
O O7 2 0.0152 0.7500 0.4913 1
O O8 2 0.1260 0.2500 0.0085 1
O O9 2 0.3763 0.7500 0.7432 1
O O10 2 0.4065 0.2500 0.5149 1
O O11 2 0.4431 0.2500 0.8422 1
] | 3.601 | 0.086 | 0.5921 | 0.0827 |
MP | Li9Mn2Co5O16 | data_[Li18Mn4Co10O32]
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/m]
_cell_length_a [20.9629]
_cell_length_b [2.9051]
_cell_length_c [10.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li9Mn2Co5O16]
_chemical_formula_sum '[Li18 Mn4 Co10 O32]'
_cell_volume [566.6907]
_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 0.1221 0.0000 0.1787 1
Li Li1 4 0.1223 0.5000 0.9400 1
Li Li2 4 0.1248 0.5000 0.4366 1
Li Li3 4 0.1257 0.0000 0.6871 1
Li Li4 2 0.0000 0.5000 0.0000 1
Mn Mn5 4 0.0010 0.0000 0.7564 1
Co Co6 4 0.2495 0.0000 0.1245 1
Co Co7 4 0.2497 0.5000 0.3747 1
Co Co8 2 0.0000 0.5000 0.5000 1
O O9 4 0.0532 0.0000 0.4638 1
O O10 4 0.0536 0.5000 0.7081 1
O O11 4 0.0562 0.5000 0.2261 1
O O12 4 0.0585 0.0000 0.9473 1
O O13 4 0.1914 0.5000 0.1572 1
O O14 4 0.1916 0.5000 0.6558 1
O O15 4 0.1920 0.0000 0.4063 1
O O16 4 0.1929 0.0000 0.9054 1
] | 1.115 | 0.057 | 0.335 | 0.0602 |
MP | NdPO4 | data_[Nd4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1949]
_cell_length_b [7.1949]
_cell_length_c [6.2343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NdPO4]
_chemical_formula_sum '[Nd4 P4 O16]'
_cell_volume [322.7238]
_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
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1702 0.3453 1
] | 5.553 | 0.018 | 0.6995 | 0.0243 |
MP | MgTeMoO6 | data_[Mg2Te2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.0888]
_cell_length_b [5.3643]
_cell_length_c [9.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [MgTeMoO6]
_chemical_formula_sum '[Mg2 Te2 Mo2 O12]'
_cell_volume [253.1291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.0319 1
Te Te1 2 0.0000 0.0000 0.2362 1
Mo Mo2 2 0.0000 0.0000 0.6965 1
O O3 4 0.1588 0.7897 0.5841 1
O O4 4 0.2202 0.1712 0.1013 1
O O5 4 0.2359 0.6766 0.2020 1
] | 3.174 | 0.011 | 0.5617 | 0.0164 |
MP | Mn2FeO3 | data_[Mn4Fe2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.5154]
_cell_length_b [3.1855]
_cell_length_c [7.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Mn2FeO3]
_chemical_formula_sum '[Mn4 Fe2 O6]'
_cell_volume [135.4393]
_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 0.3299 0.0000 0.6647 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
Fe Fe3 2 0.1681 0.5000 0.3346 1
O O4 2 0.1630 0.5000 0.8315 1
O O5 2 0.3328 0.0000 0.1724 1
O O6 1 0.0000 0.0000 0.5000 1
O O7 1 0.5000 0.5000 0.5000 1
] | 0.108 | 0.074 | 0.0683 | 0.0737 |
MP | TlIn5S6 | data_[Tl2In10S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9411]
_cell_length_b [3.9844]
_cell_length_c [17.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlIn5S6]
_chemical_formula_sum '[Tl2 In10 S12]'
_cell_volume [634.4667]
_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
[
Tl Tl0 2 0.3752 0.7500 0.7845 1
In In1 2 0.0345 0.7500 0.6167 1
In In2 2 0.1135 0.7500 0.1141 1
In In3 2 0.2341 0.2500 0.3147 1
In In4 2 0.3046 0.7500 0.9955 1
In In5 2 0.3425 0.2500 0.5444 1
S S6 2 0.0520 0.7500 0.8682 1
S S7 2 0.1632 0.7500 0.4950 1
S S8 2 0.2023 0.2500 0.6676 1
S S9 2 0.3059 0.7500 0.2349 1
S S10 2 0.4053 0.2500 0.9260 1
S S11 2 0.4664 0.2500 0.4136 1
] | 1.007 | 0.0 | 0.3161 | 0.0 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.2399]
_cell_length_b [7.2399]
_cell_length_c [7.2399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [379.4890]
_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
[
Si Si0 4 0.0182 0.0182 0.0182 1
Si Si1 4 0.2242 0.7242 0.7758 1
O O2 12 0.0544 0.6396 0.6561 1
O O3 4 0.1469 0.1469 0.1469 1
] | 5.589 | 0.009 | 0.7011 | 0.014 |
MP | Mg2Cu2H2CO9 | data_[Mg8Cu8H8C4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
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 [C2/c]
_cell_length_a [11.4616]
_cell_length_b [11.0904]
_cell_length_c [7.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2Cu2H2CO9]
_chemical_formula_sum '[Mg8 Cu8 H8 C4 O36]'
_cell_volume [901.7770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1405 0.1763 0.8370 1
Cu Cu1 8 0.0517 0.3934 0.9682 1
H H2 8 0.0044 0.2073 0.4504 1
C C3 4 0.0000 0.0525 0.2500 1
O O4 8 0.0031 0.2308 0.5763 1
O O5 8 0.0887 0.4475 0.5020 1
O O6 8 0.0991 0.0041 0.7550 1
O O7 8 0.1970 0.3484 0.9391 1
O O8 4 0.0000 0.1695 0.2500 1
] | 0.007 | 0.192 | 0.0079 | 0.1514 |
MP | HgWO4 | data_[Hg8W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8214]
_cell_length_b [7.4526]
_cell_length_c [14.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgWO4]
_chemical_formula_sum '[Hg8 W8 O32]'
_cell_volume [641.4137]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0119 0.6946 0.1576 1
Hg Hg1 4 0.4911 0.0560 0.8647 1
W W2 4 0.0136 0.6686 0.4155 1
W W3 4 0.4358 0.0448 0.5919 1
O O4 4 0.1297 0.2187 0.2274 1
O O5 4 0.1402 0.5819 0.5838 1
O O6 4 0.1486 0.6133 0.9727 1
O O7 4 0.2436 0.5349 0.4163 1
O O8 4 0.2476 0.2493 0.0691 1
O O9 4 0.3158 0.6475 0.8168 1
O O10 4 0.3599 0.5667 0.1889 1
O O11 4 0.4140 0.1432 0.4489 1
] | 1.768 | 0.105 | 0.4283 | 0.0964 |
MP | RbVN2 | data_[Rb4V4N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.8412]
_cell_length_b [5.8412]
_cell_length_c [8.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [RbVN2]
_chemical_formula_sum '[Rb4 V4 N8]'
_cell_volume [283.4430]
_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 0.0000 0.5000 1
V V1 4 0.0000 0.0000 0.0000 1
N N2 8 0.0429 0.2500 0.1250 1
] | 0.583 | 0.0 | 0.2266 | 0.0 |
MP | Li3V2S2(O4F3)2 | data_[Li6V4S4O16F12]
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
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 [P1]
_cell_length_a [7.1544]
_cell_length_b [7.8298]
_cell_length_c [10.3694]
_cell_angle_alpha [91.6222]
_cell_angle_beta [90.7241]
_cell_angle_gamma [90.5474]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V2S2(O4F3)2]
_chemical_formula_sum '[Li6 V4 S4 O16 F12]'
_cell_volume [580.5569]
_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 0.2501 0.6068 0.7835 1
Li Li1 1 0.2796 0.1155 0.2904 1
Li Li2 1 0.7056 0.4201 0.2271 1
Li Li3 1 0.7120 0.9177 0.2507 1
Li Li4 1 0.7760 0.9212 0.7321 1
Li Li5 1 0.7828 0.4259 0.7484 1
V V6 1 0.4995 0.5004 0.4975 1
V V7 1 0.4997 0.9922 0.9937 1
V V8 1 0.9982 0.4923 0.4938 1
V V9 1 0.9996 0.0010 0.9984 1
S S10 1 0.2335 0.8312 0.5092 1
S S11 1 0.2760 0.3311 0.0110 1
S S12 1 0.7419 0.1570 0.5015 1
S S13 1 0.7507 0.6573 0.0007 1
O O14 1 0.0937 0.7151 0.4382 1
O O15 1 0.1149 0.2143 0.0598 1
O O16 1 0.1500 0.9141 0.6204 1
O O17 1 0.1956 0.4520 0.9223 1
O O18 1 0.3199 0.9421 0.4159 1
O O19 1 0.3697 0.4030 0.1246 1
O O20 1 0.3884 0.7106 0.5624 1
O O21 1 0.4057 0.2133 0.9363 1
O O22 1 0.5955 0.2737 0.4387 1
O O23 1 0.6103 0.7741 0.0670 1
O O24 1 0.6564 0.0567 0.6017 1
O O25 1 0.6660 0.5570 0.8942 1
O O26 1 0.8218 0.0554 0.3964 1
O O27 1 0.8370 0.5551 0.0999 1
O O28 1 0.8854 0.2751 0.5676 1
O O29 1 0.8966 0.7750 0.9390 1
F F30 1 0.0341 0.5453 0.6801 1
F F31 1 0.2369 0.8925 0.9807 1
F F32 1 0.2586 0.3925 0.4733 1
F F33 1 0.4790 0.0476 0.1801 1
F F34 1 0.5210 0.4305 0.6666 1
F F35 1 0.5324 0.5712 0.3325 1
F F36 1 0.5499 0.9045 0.8262 1
F F37 1 0.7463 0.6033 0.5254 1
F F38 1 0.7556 0.1037 0.0176 1
F F39 1 0.9360 0.4069 0.3264 1
F F40 1 0.9705 0.0639 0.8306 1
F F41 1 0.9736 0.9340 0.1667 1
] | 1.043 | 0.073 | 0.3226 | 0.0729 |
MP | Gd2Cl3 | data_[Gd8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2764]
_cell_length_b [3.9185]
_cell_length_c [10.1720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Gd2Cl3]
_chemical_formula_sum '[Gd8 Cl12]'
_cell_volume [541.6196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0881 0.0000 0.4447 1
Gd Gd1 4 0.1365 0.5000 0.7949 1
Cl Cl2 4 0.0475 0.5000 0.2307 1
Cl Cl3 4 0.1594 0.0000 0.0116 1
Cl Cl4 4 0.2258 0.5000 0.6144 1
] | 0.181 | 0.0 | 0.1005 | 0.0 |
MP | Sr4CaYGa2(Cu2O7)2 | data_[Sr4Ca1Y1Ga2Cu4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0873]
_cell_length_b [7.6828]
_cell_length_c [8.1529]
_cell_angle_alpha [99.3926]
_cell_angle_beta [96.0590]
_cell_angle_gamma [106.5544]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr4CaYGa2(Cu2O7)2]
_chemical_formula_sum '[Sr4 Ca1 Y1 Ga2 Cu4 O14]'
_cell_volume [414.3583]
_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 0.0308 0.6021 0.7474 1
Sr Sr1 1 0.0689 0.1202 0.5660 1
Sr Sr2 1 0.2537 0.5849 0.1925 1
Sr Sr3 1 0.8199 0.7493 0.1836 1
Ca Ca4 1 0.0261 0.1355 0.9854 1
Y Y5 1 0.5057 1.0000 0.5043 1
Ga Ga6 1 0.5626 0.4163 0.4355 1
Ga Ga7 1 0.6316 0.7617 0.7375 1
Cu Cu8 1 0.3869 0.9647 0.0872 1
Cu Cu9 1 0.4351 0.4771 0.8496 1
Cu Cu10 1 0.6053 0.2839 0.0428 1
Cu Cu11 1 0.8605 0.2883 0.2992 1
O O12 1 0.1237 0.7948 0.0324 1
O O13 1 0.1612 0.8039 0.4522 1
O O14 1 0.1681 0.3776 0.8370 1
O O15 1 0.2434 0.8771 0.6377 1
O O16 1 0.3492 0.1356 0.9695 1
O O17 1 0.3803 0.2225 0.4858 1
O O18 1 0.5219 0.8757 0.2463 1
O O19 1 0.5376 0.6543 0.5183 1
O O20 1 0.5521 0.4680 0.2202 1
O O21 1 0.7049 0.6151 0.8703 1
O O22 1 0.7647 0.9988 0.7337 1
O O23 1 0.7864 0.3319 0.5146 1
O O24 1 0.8888 0.3723 0.0979 1
O O25 1 0.9648 0.0883 0.2532 1
] | 0.326 | 0.376 | 0.1534 | 0.2442 |
MP | KNiPS4 | data_[K4Ni4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.4116]
_cell_length_b [8.4116]
_cell_length_c [10.9581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [KNiPS4]
_chemical_formula_sum '[K4 Ni4 P4 S16]'
_cell_volume [775.3441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
P P3 4 0.2494 0.7506 0.5000 1
S S4 8 0.0062 0.2623 0.0000 1
S S5 8 0.1346 0.8654 0.3600 1
] | 0.978 | 0.0 | 0.3108 | 0.0 |
MP | NaPt2Se3 | data_[Na4Pt8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.5250]
_cell_length_b [7.5250]
_cell_length_c [11.6405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaPt2Se3]
_chemical_formula_sum '[Na4 Pt8 Se12]'
_cell_volume [570.8424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.1909 1
Na Na1 2 0.3333 0.6667 0.3138 1
Pt Pt2 6 0.1661 0.3323 0.5064 1
Pt Pt3 2 0.3333 0.6667 0.9992 1
Se Se4 6 0.0032 0.5016 0.6099 1
Se Se5 6 0.1598 0.3196 0.8976 1
] | 0.99 | 0.0 | 0.3131 | 0.0 |
MP | LuAlO3 | data_[Lu12Al12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.2367]
_cell_length_b [6.4588]
_cell_length_c [10.2461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LuAlO3]
_chemical_formula_sum '[Lu12 Al12 O36]'
_cell_volume [743.6162]
_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
[
Lu Lu0 8 0.1686 0.0000 0.0000 1
Lu Lu1 4 0.0000 0.5000 0.0000 1
Al Al2 8 0.1390 0.3047 0.2500 1
Al Al3 4 0.0000 0.1183 0.7500 1
O O4 16 0.1771 0.3435 0.0860 1
O O5 8 0.0000 0.1855 0.5810 1
O O6 8 0.1349 0.0277 0.2500 1
O O7 4 0.0000 0.4420 0.2500 1
] | 3.712 | 0.098 | 0.5995 | 0.0914 |
MP | Li2NiSnO4 | data_[Li8Ni4Sn4O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.1187]
_cell_length_b [6.2315]
_cell_length_c [8.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2NiSnO4]
_chemical_formula_sum '[Li8 Ni4 Sn4 O16]'
_cell_volume [324.6814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
Sn Sn3 4 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.0135 0.7411 1
O O5 8 0.2384 0.2500 0.5002 1
] | 2.334 | 0.012 | 0.4898 | 0.0176 |
MP | LiV2(PO4)3 | data_[Li4V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6146]
_cell_length_b [8.6225]
_cell_length_c [12.0458]
_cell_angle_alpha [90.1140]
_cell_angle_beta [90.1450]
_cell_angle_gamma [90.1845]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV2(PO4)3]
_chemical_formula_sum '[Li4 V8 P12 O48]'
_cell_volume [894.7449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2260 0.7836 0.8186 1
Li Li1 1 0.2734 0.2867 0.3183 1
Li Li2 1 0.5940 0.9419 0.7126 1
Li Li3 1 0.9084 0.9349 0.2898 1
V V4 1 0.0325 0.7506 0.6149 1
V V5 1 0.0359 0.2503 0.8800 1
V V6 1 0.4637 0.7506 0.3803 1
V V7 1 0.4682 0.2498 0.1154 1
V V8 1 0.5316 0.2591 0.6194 1
V V9 1 0.5423 0.7414 0.8888 1
V V10 1 0.9557 0.2571 0.3832 1
V V11 1 0.9671 0.7429 0.1139 1
P P12 1 0.1017 0.1087 0.1443 1
P P13 1 0.1064 0.6105 0.3533 1
P P14 1 0.2504 0.5331 0.0005 1
P P15 1 0.2506 0.0382 0.4998 1
P P16 1 0.3922 0.1063 0.8546 1
P P17 1 0.3983 0.6136 0.6454 1
P P18 1 0.6033 0.3971 0.3556 1
P P19 1 0.6037 0.8932 0.1466 1
P P20 1 0.7478 0.9620 0.5005 1
P P21 1 0.7524 0.4576 0.0001 1
P P22 1 0.8947 0.3935 0.6458 1
P P23 1 0.8971 0.8954 0.8552 1
O O24 1 0.0070 0.3200 0.7286 1
O O25 1 0.0128 0.8199 0.7729 1
O O26 1 0.0606 0.1647 0.0288 1
O O27 1 0.0629 0.6612 0.4712 1
O O28 1 0.0868 0.9296 0.1547 1
O O29 1 0.0933 0.4309 0.3403 1
O O30 1 0.1459 0.9379 0.5747 1
O O31 1 0.1490 0.4339 0.9232 1
O O32 1 0.1552 0.6364 0.0789 1
O O33 1 0.1574 0.1500 0.4239 1
O O34 1 0.2244 0.1495 0.8264 1
O O35 1 0.2306 0.6628 0.6770 1
O O36 1 0.2676 0.1616 0.1776 1
O O37 1 0.2763 0.6490 0.3268 1
O O38 1 0.3425 0.6441 0.9225 1
O O39 1 0.3500 0.9364 0.4230 1
O O40 1 0.3529 0.1415 0.5759 1
O O41 1 0.3569 0.4331 0.0736 1
O O42 1 0.4040 0.9257 0.8443 1
O O43 1 0.4116 0.4367 0.6612 1
O O44 1 0.4380 0.6654 0.5279 1
O O45 1 0.4383 0.1599 0.9710 1
O O46 1 0.4872 0.3212 0.2727 1
O O47 1 0.4899 0.8195 0.2281 1
O O48 1 0.5117 0.1672 0.7688 1
O O49 1 0.5129 0.6951 0.7279 1
O O50 1 0.5570 0.3401 0.4713 1
O O51 1 0.5636 0.8344 0.0281 1
O O52 1 0.5837 0.0711 0.1534 1
O O53 1 0.5909 0.5738 0.3466 1
O O54 1 0.6482 0.0613 0.5793 1
O O55 1 0.6488 0.5596 0.9242 1
O O56 1 0.6537 0.8587 0.4219 1
O O57 1 0.6557 0.3580 0.0789 1
O O58 1 0.7229 0.3513 0.6683 1
O O59 1 0.7263 0.8527 0.8278 1
O O60 1 0.7729 0.3517 0.3285 1
O O61 1 0.7753 0.8551 0.1721 1
O O62 1 0.8447 0.8590 0.5786 1
O O63 1 0.8487 0.3571 0.9238 1
O O64 1 0.8519 0.5666 0.0758 1
O O65 1 0.8535 0.0586 0.4221 1
O O66 1 0.9106 0.0720 0.8462 1
O O67 1 0.9133 0.5716 0.6522 1
O O68 1 0.9378 0.3359 0.5278 1
O O69 1 0.9411 0.8361 0.9708 1
O O70 1 0.9848 0.1700 0.2331 1
O O71 1 0.9912 0.6925 0.2735 1
] | 1.212 | 0.016 | 0.351 | 0.0221 |
MP | Ti2P4H9C2NO16 | data_[Ti8P16H36C8N4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9140]
_cell_length_b [6.4532]
_cell_length_c [21.0418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti2P4H9C2NO16]
_chemical_formula_sum '[Ti8 P16 H36 C8 N4 O64]'
_cell_volume [1424.8745]
_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
[
Ti Ti0 4 0.2935 0.5399 0.3931 1
Ti Ti1 4 0.3067 0.0375 0.1993 1
P P2 4 0.0051 0.1844 0.1720 1
P P3 4 0.3360 0.0465 0.3653 1
P P4 4 0.3602 0.5375 0.2437 1
P P5 4 0.3749 0.0745 0.0535 1
H H6 4 0.0141 0.1897 0.9350 1
H H7 4 0.0564 0.2086 0.0234 1
H H8 4 0.0670 0.7488 0.2412 1
H H9 4 0.0749 0.5328 0.9264 1
H H10 4 0.1521 0.5418 0.0763 1
H H11 4 0.1789 0.7430 0.0238 1
H H12 4 0.1991 0.0933 0.4812 1
H H13 4 0.4181 0.0872 0.5676 1
H H14 4 0.4808 0.7045 0.1284 1
C C15 4 0.0180 0.2074 0.4769 1
C C16 4 0.1136 0.6193 0.0285 1
N N17 4 0.1080 0.0352 0.4749 1
O O18 4 0.0014 0.1747 0.2467 1
O O19 4 0.0093 0.1030 0.6437 1
O O20 4 0.1159 0.5651 0.3704 1
O O21 4 0.1207 0.0439 0.1723 1
O O22 4 0.2784 0.2345 0.3910 1
O O23 4 0.2931 0.0300 0.2905 1
O O24 4 0.3011 0.5422 0.3031 1
O O25 4 0.3027 0.5345 0.4893 1
O O26 4 0.3053 0.0257 0.1063 1
O O27 4 0.3131 0.7291 0.1998 1
O O28 4 0.3142 0.6510 0.9004 1
O O29 4 0.3145 0.1595 0.7021 1
O O30 4 0.3605 0.1862 0.5362 1
O O31 4 0.4852 0.5115 0.4211 1
O O32 4 0.4896 0.0743 0.3867 1
O O33 4 0.4934 0.0363 0.2295 1
] | 2.568 | 0.039 | 0.5118 | 0.0447 |
MP | Li2CoO2 | data_[Li4Co2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.8280]
_cell_length_b [3.8825]
_cell_length_c [8.8515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2CoO2]
_chemical_formula_sum '[Li4 Co2 O4]'
_cell_volume [97.1858]
_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 0.3045 1
Co Co1 2 0.0000 0.5000 0.0000 1
O O2 4 0.0000 0.0000 0.3581 1
] | 0.888 | 0.1 | 0.2938 | 0.0929 |
MP | Sm3Mg2CrS8 | data_[Sm9Mg6Cr3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9016]
_cell_length_b [7.9016]
_cell_length_c [18.9432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm3Mg2CrS8]
_chemical_formula_sum '[Sm9 Mg6 Cr3 S24]'
_cell_volume [1024.2638]
_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
[
Sm Sm0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1253 1
Cr Cr2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0265 0.5132 0.2417 1
S S4 6 0.0000 0.0000 0.7469 1
] | 1.002 | 0.105 | 0.3152 | 0.0964 |
MP | Ba4CN4 | data_[Ba16C4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1904]
_cell_length_b [4.0599]
_cell_length_c [15.6233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba4CN4]
_chemical_formula_sum '[Ba16 C4 N16]'
_cell_volume [836.6467]
_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 0.0853 0.7500 0.8198 1
Ba Ba1 4 0.0989 0.2500 0.5959 1
Ba Ba2 4 0.1402 0.2500 0.0479 1
Ba Ba3 4 0.1767 0.7500 0.2543 1
C C4 4 0.1582 0.2500 0.4118 1
N N5 4 0.0381 0.7500 0.1407 1
N N6 4 0.0693 0.2500 0.3851 1
N N7 4 0.2063 0.7500 0.6701 1
N N8 4 0.2462 0.2500 0.4408 1
] | 1.309 | 0.02 | 0.3661 | 0.0264 |
MP | KNdF4 | data_[K4Nd4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2972]
_cell_length_b [3.7778]
_cell_length_c [15.7680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNdF4]
_chemical_formula_sum '[K4 Nd4 F16]'
_cell_volume [375.1149]
_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 0.2231 0.2500 0.2017 1
Nd Nd1 4 0.2491 0.7500 0.4385 1
F F2 4 0.0041 0.2500 0.0581 1
F F3 4 0.0877 0.2500 0.8063 1
F F4 4 0.1060 0.2500 0.3650 1
F F5 4 0.1344 0.2500 0.5352 1
] | 7.126 | 0.0 | 0.7628 | 0.0 |
MP | CsNO2 | data_[Cs3N3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.0764]
_cell_length_b [6.0764]
_cell_length_c [8.0962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CsNO2]
_chemical_formula_sum '[Cs3 N3 O6]'
_cell_volume [258.8809]
_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
[
Cs Cs0 3 0.0000 0.6906 0.6667 1
N N1 3 0.0000 0.6914 0.1667 1
O O2 6 0.1019 0.6300 0.2817 1
] | 2.363 | 0.0 | 0.4926 | 0.0 |
MP | BaTeO4 | data_[Ba4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.0106]
_cell_length_b [13.8373]
_cell_length_c [5.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BaTeO4]
_chemical_formula_sum '[Ba4 Te4 O16]'
_cell_volume [428.1852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1646 0.2500 1
Te Te1 4 0.0000 0.4332 0.2500 1
O O2 8 0.1762 0.4596 0.9281 1
O O3 8 0.2091 0.3398 0.3521 1
] | 2.189 | 0.0 | 0.4753 | 0.0 |
MP | Er2Cu(B2O5)2 | data_[Er4Cu2B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5935]
_cell_length_b [7.2686]
_cell_length_c [9.3446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er2Cu(B2O5)2]
_chemical_formula_sum '[Er4 Cu2 B8 O20]'
_cell_volume [311.9928]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0037 0.6040 0.1650 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
B B2 4 0.4606 0.2317 0.5804 1
B B3 4 0.4718 0.5984 0.6624 1
O O4 4 0.2142 0.0894 0.8336 1
O O5 4 0.2287 0.1109 0.5418 1
O O6 4 0.3226 0.0879 0.1382 1
O O7 4 0.3420 0.6648 0.8008 1
O O8 4 0.3585 0.7227 0.5478 1
] | 0.662 | 0.014 | 0.2456 | 0.0199 |
MP | Cs2ZrO3 | data_[Cs8Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.4893]
_cell_length_b [7.8338]
_cell_length_c [6.0244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2ZrO3]
_chemical_formula_sum '[Cs8 Zr4 O12]'
_cell_volume [542.2210]
_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 0.1628 0.3542 0.7500 1
Zr Zr1 4 0.0000 0.0831 0.2500 1
O O2 8 0.1179 0.0000 0.0000 1
O O3 4 0.0000 0.3314 0.2500 1
] | 3.857 | 0.0 | 0.6088 | 0.0 |
MP | Li5La4TiNb7O28 | data_[Li5La4Ti1Nb7O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5917]
_cell_length_b [5.5949]
_cell_length_c [19.0061]
_cell_angle_alpha [89.8854]
_cell_angle_beta [89.9538]
_cell_angle_gamma [89.9746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5La4TiNb7O28]
_chemical_formula_sum '[Li5 La4 Ti1 Nb7 O28]'
_cell_volume [594.6049]
_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 0.0010 0.9986 0.2434 1
Li Li1 1 0.0026 0.5031 0.7420 1
Li Li2 1 0.0057 0.9968 0.7547 1
Li Li3 1 0.4930 0.5101 0.7294 1
Li Li4 1 0.4982 0.5015 0.2670 1
La La5 1 0.2353 0.7635 0.0011 1
La La6 1 0.2595 0.2647 0.5048 1
La La7 1 0.7363 0.7378 0.5049 1
La La8 1 0.7647 0.2367 0.0012 1
Ti Ti9 1 0.2451 0.7521 0.6170 1
Nb Nb10 1 0.2460 0.7545 0.3828 1
Nb Nb11 1 0.2535 0.2533 0.8816 1
Nb Nb12 1 0.2542 0.2538 0.1204 1
Nb Nb13 1 0.7459 0.7459 0.1204 1
Nb Nb14 1 0.7467 0.7473 0.8816 1
Nb Nb15 1 0.7498 0.2445 0.6174 1
Nb Nb16 1 0.7538 0.2463 0.3812 1
O O17 1 0.0000 0.9997 0.1193 1
O O18 1 0.0001 0.4999 0.0940 1
O O19 1 0.0001 0.5002 0.9055 1
O O20 1 0.0005 0.9981 0.5858 1
O O21 1 0.0008 0.9998 0.8786 1
O O22 1 0.0012 0.4999 0.5957 1
O O23 1 0.1932 0.1943 0.9983 1
O O24 1 0.2067 0.7573 0.7097 1
O O25 1 0.2204 0.7801 0.2878 1
O O26 1 0.2640 0.2981 0.7866 1
O O27 1 0.2821 0.2816 0.2137 1
O O28 1 0.3059 0.6928 0.5005 1
O O29 1 0.4984 0.9972 0.5973 1
O O30 1 0.4988 0.5001 0.6204 1
O O31 1 0.5000 0.5002 0.9166 1
O O32 1 0.5000 0.9999 0.0937 1
O O33 1 0.5001 0.4999 0.0838 1
O O34 1 0.5001 0.0001 0.9037 1
O O35 1 0.5008 0.0006 0.4059 1
O O36 1 0.5010 0.4992 0.3778 1
O O37 1 0.6971 0.3035 0.5020 1
O O38 1 0.7179 0.7178 0.2137 1
O O39 1 0.7373 0.7036 0.7866 1
O O40 1 0.7809 0.2193 0.2866 1
O O41 1 0.7951 0.2408 0.7145 1
O O42 1 0.8068 0.8058 0.9983 1
O O43 1 0.9995 0.4994 0.4057 1
O O44 1 0.9998 0.0003 0.4168 1
] | 0.775 | 0.051 | 0.2707 | 0.0552 |
MP | RbLiZn2O3 | data_[Rb4Li4Zn8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [10.4988]
_cell_length_b [10.4988]
_cell_length_c [3.4743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [RbLiZn2O3]
_chemical_formula_sum '[Rb4 Li4 Zn8 O12]'
_cell_volume [382.9571]
_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 0.1097 0.8903 0.5000 1
Li Li1 4 0.2016 0.2016 0.5000 1
Zn Zn2 8 0.0731 0.3283 0.0000 1
O O3 8 0.1139 0.6553 0.0000 1
O O4 4 0.1416 0.1416 0.0000 1
] | 2.062 | 0.0 | 0.4619 | 0.0 |
MP | V4O7F5 | data_[V8O14F10]
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 [P1]
_cell_length_a [5.2380]
_cell_length_b [5.3579]
_cell_length_c [17.3403]
_cell_angle_alpha [89.9079]
_cell_angle_beta [81.7390]
_cell_angle_gamma [60.8479]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4O7F5]
_chemical_formula_sum '[V8 O14 F10]'
_cell_volume [419.2755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0057 0.4788 0.5118 1
V V1 1 0.2528 0.8349 0.6336 1
V V2 1 0.2700 0.3476 0.1324 1
V V3 1 0.5376 0.2010 0.7551 1
V V4 1 0.5528 0.7120 0.2552 1
V V5 1 0.7542 0.5731 0.8770 1
V V6 1 0.7665 0.0860 0.3758 1
V V7 1 0.9562 0.9895 0.0078 1
O O8 1 0.0443 0.7046 0.0589 1
O O9 1 0.0558 0.1927 0.5585 1
O O10 1 0.0783 0.6673 0.5764 1
O O11 1 0.4344 0.5654 0.6872 1
O O12 1 0.4384 0.0766 0.1866 1
O O13 1 0.5426 0.9489 0.8121 1
O O14 1 0.5519 0.4610 0.3123 1
O O15 1 0.5892 0.4218 0.8309 1
O O16 1 0.5916 0.2080 0.0408 1
O O17 1 0.5939 0.9405 0.3292 1
O O18 1 0.8904 0.0452 0.7054 1
O O19 1 0.9037 0.5589 0.2062 1
O O20 1 0.9422 0.8340 0.4338 1
O O21 1 0.9477 0.3221 0.9339 1
F F22 1 0.0760 0.4692 0.7930 1
F F23 1 0.0762 0.1803 0.0772 1
F F24 1 0.0847 0.9762 0.2930 1
F F25 1 0.3960 0.0938 0.6688 1
F F26 1 0.4070 0.6044 0.1680 1
F F27 1 0.4126 0.3135 0.4542 1
F F28 1 0.4269 0.8047 0.9544 1
F F29 1 0.5836 0.7064 0.5399 1
F F30 1 0.9126 0.3464 0.4170 1
F F31 1 0.9242 0.8353 0.9139 1
] | 1.466 | 0.02 | 0.3889 | 0.0264 |
MP | NaBi(PO3)4 | data_[Na4Bi4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
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 [7.2992]
_cell_length_b [13.3060]
_cell_length_c [12.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaBi(PO3)4]
_chemical_formula_sum '[Na4 Bi4 P16 O48]'
_cell_volume [969.6786]
_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 0.0654 0.7214 0.0637 1
Bi Bi1 4 0.4656 0.7191 0.9777 1
P P2 4 0.0082 0.1013 0.2586 1
P P3 4 0.1133 0.1141 0.7356 1
P P4 4 0.3421 0.1280 0.1963 1
P P5 4 0.4302 0.5899 0.7002 1
O O6 4 0.0726 0.0126 0.7881 1
O O7 4 0.0932 0.6453 0.8991 1
O O8 4 0.0974 0.1243 0.1694 1
O O9 4 0.1929 0.1080 0.4071 1
O O10 4 0.1987 0.6650 0.2921 1
O O11 4 0.2111 0.1876 0.8488 1
O O12 4 0.2977 0.0809 0.7102 1
O O13 4 0.3177 0.2093 0.1039 1
O O14 4 0.3394 0.6603 0.5839 1
O O15 4 0.3524 0.0220 0.1368 1
O O16 4 0.3648 0.6086 0.7936 1
O O17 4 0.4729 0.6342 0.1560 1
] | 4.739 | 0.0 | 0.6597 | 0.0 |
MP | Cr2Fe3Sn(PO4)6 | data_[Cr6Fe9Sn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
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 [R3]
_cell_length_a [8.6714]
_cell_length_b [8.6714]
_cell_length_c [20.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Cr2Fe3Sn(PO4)6]
_chemical_formula_sum '[Cr6 Fe9 Sn3 P18 O72]'
_cell_volume [1361.2028]
_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
[
Cr Cr0 3 0.0000 0.0000 0.0032 1
Cr Cr1 3 0.0000 0.0000 0.4992 1
Fe Fe2 3 0.0000 0.0000 0.1466 1
Fe Fe3 3 0.0000 0.0000 0.3535 1
Fe Fe4 3 0.0000 0.0000 0.6455 1
Sn Sn5 3 0.0000 0.0000 0.8550 1
P P6 9 0.0044 0.7077 0.2498 1
P P7 9 0.0343 0.3662 0.4155 1
O O8 9 0.0038 0.2081 0.8116 1
O O9 9 0.0091 0.8065 0.3104 1
O O10 9 0.0115 0.1771 0.4237 1
O O11 9 0.0142 0.8329 0.9255 1
O O12 9 0.1389 0.6744 0.8557 1
O O13 9 0.1402 0.4667 0.3567 1
O O14 9 0.1672 0.4880 0.7421 1
O O15 9 0.1688 0.6815 0.2413 1
] | 0.029 | 0.075 | 0.0246 | 0.0745 |
MP | Rb2CuAsF6 | data_[Rb8Cu4As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6936]
_cell_length_b [8.6936]
_cell_length_c [8.6936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2CuAsF6]
_chemical_formula_sum '[Rb8 Cu4 As4 F24]'
_cell_volume [657.0422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Cu Cu1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2413 1
] | 1.069 | 0.082 | 0.3271 | 0.0798 |
MP | FeSnH12(OF)6 | data_[Fe3Sn3H36O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0172]
_cell_length_b [10.0172]
_cell_length_c [10.1881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeSnH12(OF)6]
_chemical_formula_sum '[Fe3 Sn3 H36 O18 F18]'
_cell_volume [885.3424]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.5000 1
Sn Sn1 3 -0.0000 0.0000 0.0000 1
H H2 18 0.0029 0.1770 0.7139 1
H H3 18 0.0392 0.4538 0.2621 1
O O4 18 0.0170 0.1846 0.6182 1
F F5 18 0.0239 0.8493 0.1140 1
] | 2.04 | 0.0 | 0.4595 | 0.0 |
MP | Li3TiFe3O8 | data_[Li6Ti2Fe6O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6194]
_cell_length_b [6.6084]
_cell_length_c [10.2600]
_cell_angle_alpha [89.9286]
_cell_angle_beta [89.9934]
_cell_angle_gamma [89.9297]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3TiFe3O8]
_chemical_formula_sum '[Li6 Ti2 Fe6 O16]'
_cell_volume [381.0025]
_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 0.0897 0.3733 0.2546 1
Li Li1 1 0.4262 0.8776 0.5011 1
Li Li2 1 0.4270 0.8763 0.0052 1
Li Li3 1 0.5812 0.1296 0.7540 1
Li Li4 1 0.9148 0.6165 0.0014 1
Li Li5 1 0.9154 0.6183 0.5057 1
Ti Ti6 1 0.0810 0.8743 0.7508 1
Ti Ti7 1 0.0839 0.8754 0.2504 1
Fe Fe8 1 0.4145 0.3730 0.5008 1
Fe Fe9 1 0.4154 0.3722 0.0017 1
Fe Fe10 1 0.5814 0.6227 0.2504 1
Fe Fe11 1 0.5830 0.6224 0.7505 1
Fe Fe12 1 0.9121 0.1321 0.5023 1
Fe Fe13 1 0.9127 0.1322 0.0012 1
O O14 1 0.0679 0.8881 0.5697 1
O O15 1 0.0727 0.8894 0.0692 1
O O16 1 0.0838 0.3672 0.5391 1
O O17 1 0.0863 0.3646 0.0566 1
O O18 1 0.3878 0.8448 0.3073 1
O O19 1 0.3974 0.8591 0.8034 1
O O20 1 0.4211 0.3985 0.3158 1
O O21 1 0.4551 0.3851 0.8172 1
O O22 1 0.5723 0.6145 0.0637 1
O O23 1 0.5729 0.6151 0.5638 1
O O24 1 0.5875 0.1310 0.0390 1
O O25 1 0.5879 0.1340 0.5563 1
O O26 1 0.9040 0.6616 0.8076 1
O O27 1 0.9102 0.6489 0.3030 1
O O28 1 0.9275 0.0932 0.8156 1
O O29 1 0.9588 0.1057 0.3175 1
] | 0.157 | 0.092 | 0.0905 | 0.0871 |
MP | Y7ReO14 | data_[Y14Re2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.6304]
_cell_length_b [10.6749]
_cell_length_c [7.5734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Y7ReO14]
_chemical_formula_sum '[Y14 Re2 O28]'
_cell_volume [616.8808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.2415 0.7354 0.2329 1
Y Y1 2 0.0000 0.0000 0.0000 1
Y Y2 2 0.0000 0.0000 0.5000 1
Y Y3 2 0.0000 0.5000 0.5000 1
Re Re4 2 0.0000 0.5000 0.0000 1
O O5 8 0.0108 0.8654 0.2698 1
O O6 8 0.0633 0.3879 0.1794 1
O O7 4 0.2252 0.5813 0.0000 1
O O8 4 0.2261 0.6343 0.5000 1
O O9 4 0.2318 0.3627 0.5000 1
] | 1.031 | 0.041 | 0.3205 | 0.0465 |
MP | H16OsC4S4Br8N8O3 | data_[H64Os4C16S16Br32N32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [Cmcm]
_cell_length_a [12.3760]
_cell_length_b [14.3812]
_cell_length_c [17.3681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [H16OsC4S4Br8N8O3]
_chemical_formula_sum '[H64 Os4 C16 S16 Br32 N32 O12]'
_cell_volume [3091.2013]
_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 16 0.1138 0.1992 0.0089 1
H H1 16 0.1501 0.2158 0.6207 1
H H2 16 0.1749 0.1082 0.0615 1
H H3 16 0.2440 0.1368 0.6680 1
Os Os4 4 0.0000 0.1541 0.2500 1
C C5 16 0.2175 0.1186 0.5521 1
S S6 16 0.1905 0.4771 0.0554 1
Br Br7 8 0.0000 0.0294 0.1493 1
Br Br8 8 0.0000 0.2757 0.1493 1
Br Br9 8 0.0000 0.3073 0.5785 1
Br Br10 8 0.2003 0.1503 0.2500 1
N N11 16 0.1680 0.1451 0.0116 1
N N12 16 0.2059 0.1622 0.6182 1
O O13 8 0.2006 0.4141 0.2500 1
O O14 4 0.0000 0.4724 0.7500 1
] | 0.116 | 0.482 | 0.0721 | 0.2887 |
MP | Ti2FeNiSb2 | data_[Ti6Fe3Ni3Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2091]
_cell_length_b [4.2091]
_cell_length_c [20.4027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti2FeNiSb2]
_chemical_formula_sum '[Ti6 Fe3 Ni3 Sb6]'
_cell_volume [313.0337]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1211 1
Ti Ti1 3 0.0000 0.0000 0.6280 1
Fe Fe2 3 0.0000 0.0000 0.0027 1
Ni Ni3 3 0.0000 0.0000 0.4989 1
Sb Sb4 3 0.0000 0.0000 0.3726 1
Sb Sb5 3 0.0000 0.0000 0.8766 1
] | 0.941 | 0.0 | 0.3039 | 0.0 |
MP | CrCuS2 | data_[Cr3Cu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5230]
_cell_length_b [3.5230]
_cell_length_c [18.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CrCuS2]
_chemical_formula_sum '[Cr3 Cu3 S6]'
_cell_volume [197.3499]
_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
[
Cr Cr0 3 0.0000 0.0000 0.0006 1
Cu Cu1 3 0.0000 0.0000 0.8541 1
S S2 3 0.0000 0.0000 0.2551 1
S S3 3 0.0000 0.0000 0.7339 1
] | 0.22 | 0.038 | 0.116 | 0.0438 |
MP | Rb3P11 | data_[Rb12P44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.2680]
_cell_length_b [14.3665]
_cell_length_c [11.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rb3P11]
_chemical_formula_sum '[Rb12 P44]'
_cell_volume [1792.3233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2322 0.0047 0.9292 1
Rb Rb1 4 0.0000 0.2819 0.7500 1
P P2 8 0.0141 0.1617 0.4821 1
P P3 8 0.0732 0.3736 0.1229 1
P P4 8 0.0772 0.1332 0.1869 1
P P5 8 0.0895 0.2940 0.4258 1
P P6 8 0.1684 0.2680 0.2400 1
P P7 4 0.0000 0.4744 0.2500 1
] | 1.933 | 0.0 | 0.4476 | 0.0 |
MP | LiAg2P3(HO5)2 | data_[Li2Ag4P6H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7275]
_cell_length_b [7.7315]
_cell_length_c [8.5146]
_cell_angle_alpha [72.8377]
_cell_angle_beta [73.6106]
_cell_angle_gamma [72.7861]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAg2P3(HO5)2]
_chemical_formula_sum '[Li2 Ag4 P6 H4 O20]'
_cell_volume [453.5842]
_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 0.0813 0.2956 0.3353 1
Ag Ag1 2 0.3394 0.5618 0.4040 1
Ag Ag2 2 0.4175 0.3043 0.9851 1
P P3 2 0.0999 0.7133 0.0941 1
P P4 2 0.2613 0.1754 0.6736 1
P P5 2 0.2643 0.7614 0.7323 1
H H6 2 0.2248 0.0105 0.1775 1
H H7 2 0.3496 0.0053 0.2928 1
O O8 2 0.1004 0.7851 0.8951 1
O O9 2 0.1097 0.1725 0.8490 1
O O10 2 0.1167 0.5071 0.1481 1
O O11 2 0.1723 0.2892 0.5284 1
O O12 2 0.1758 0.7394 0.6047 1
O O13 2 0.2356 0.7917 0.1346 1
O O14 2 0.2566 0.0922 0.2300 1
O O15 2 0.3227 0.9575 0.6689 1
O O16 2 0.4290 0.2202 0.6952 1
O O17 2 0.4308 0.6151 0.7833 1
] | 2.433 | 0.019 | 0.4993 | 0.0254 |
MP | KCu2BiS3 | data_[K4Cu8Bi4S12]
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
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5452]
_cell_length_b [9.3221]
_cell_length_c [10.7388]
_cell_angle_alpha [90.6370]
_cell_angle_beta [90.6263]
_cell_angle_gamma [90.7643]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu2BiS3]
_chemical_formula_sum '[K4 Cu8 Bi4 S12]'
_cell_volume [655.0901]
_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 0.2088 0.9346 0.8746 1
K K1 2 0.2986 0.0705 0.3726 1
Cu Cu2 2 0.0177 0.2303 0.6416 1
Cu Cu3 2 0.0709 0.3525 0.9601 1
Cu Cu4 2 0.4276 0.6531 0.4552 1
Cu Cu5 2 0.4936 0.6267 0.8297 1
Bi Bi6 2 0.0262 0.5436 0.6506 1
Bi Bi7 2 0.4647 0.6782 0.1526 1
S S8 2 0.1138 0.8112 0.1677 1
S S9 2 0.1571 0.7809 0.5421 1
S S10 2 0.1582 0.5792 0.8786 1
S S11 2 0.3412 0.2183 0.0427 1
S S12 2 0.3609 0.1921 0.6558 1
S S13 2 0.3759 0.4234 0.3608 1
] | 0.669 | 0.033 | 0.2472 | 0.0392 |
MP | Li4FeO3F | data_[Li8Fe2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2822]
_cell_length_b [5.3572]
_cell_length_c [7.8292]
_cell_angle_alpha [70.4074]
_cell_angle_beta [83.3045]
_cell_angle_gamma [66.7474]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4FeO3F]
_chemical_formula_sum '[Li8 Fe2 O6 F2]'
_cell_volume [191.7375]
_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 0.2151 0.0925 0.7208 1
Li Li1 1 0.2394 0.9710 0.0784 1
Li Li2 1 0.2533 0.7624 0.4958 1
Li Li3 1 0.2563 0.5985 0.9183 1
Li Li4 1 0.7397 0.9814 0.9481 1
Li Li5 1 0.7433 0.4107 0.0831 1
Li Li6 1 0.7623 0.2634 0.4996 1
Li Li7 1 0.7836 0.8909 0.2851 1
Fe Fe8 1 0.2192 0.3329 0.2620 1
Fe Fe9 1 0.7650 0.6952 0.7110 1
O O10 1 0.0019 0.8848 0.6934 1
O O11 1 0.0290 0.7046 0.1212 1
O O12 1 0.4932 0.2009 0.1034 1
O O13 1 0.5112 0.7978 0.8897 1
O O14 1 0.6572 0.6607 0.5081 1
O O15 1 0.9979 0.1225 0.3024 1
F F16 1 0.3425 0.3301 0.5009 1
F F17 1 0.9899 0.2997 0.8786 1
] | 2.594 | 0.101 | 0.5141 | 0.0936 |
MP | FeH16C4S4(N4Cl)2 | data_[Fe4H64C16S16N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [13.7845]
_cell_length_b [13.7845]
_cell_length_c [9.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [FeH16C4S4(N4Cl)2]
_chemical_formula_sum '[Fe4 H64 C16 S16 N32 Cl8]'
_cell_volume [1743.4677]
_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 0.2500 0.2500 0.7500 1
H H1 8 0.0477 0.2446 0.0060 1
H H2 8 0.0566 0.7488 0.4891 1
H H3 8 0.0567 0.0812 0.2622 1
H H4 8 0.0658 0.2712 0.5325 1
H H5 8 0.0797 0.7522 0.0258 1
H H6 8 0.0849 0.4057 0.3019 1
H H7 8 0.1373 0.1422 0.3800 1
H H8 8 0.1420 0.3289 0.1754 1
C C9 8 0.0024 0.1645 0.6512 1
C C10 8 0.0072 0.6745 0.1778 1
S S11 8 0.1045 0.1326 0.7483 1
S S12 8 0.1101 0.6347 0.2665 1
N N13 8 0.0032 0.2341 0.5496 1
N N14 8 0.0124 0.7323 0.0616 1
N N15 8 0.0804 0.3521 0.2270 1
N N16 8 0.0811 0.8816 0.6768 1
Cl Cl17 8 0.2407 0.7504 0.9723 1
] | 0.388 | 0.101 | 0.173 | 0.0936 |
MP | Cs3GaO3 | data_[Cs12Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.3301]
_cell_length_b [9.3301]
_cell_length_c [9.3301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs3GaO3]
_chemical_formula_sum '[Cs12 Ga4 O12]'
_cell_volume [812.1910]
_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 0.0101 0.0101 0.0101 1
Cs Cs1 4 0.2222 0.2778 0.7222 1
Cs Cs2 4 0.2450 0.7450 0.7550 1
Ga Ga3 4 0.0352 0.5352 0.9648 1
O O4 12 0.0142 0.1997 0.4436 1
] | 2.372 | 0.041 | 0.4935 | 0.0465 |
MP | Ti3N2O3 | data_[Ti12N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7777]
_cell_length_b [9.9280]
_cell_length_c [10.0531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti3N2O3]
_chemical_formula_sum '[Ti12 N8 O12]'
_cell_volume [377.0440]
_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
[
Ti Ti0 4 0.0000 0.1346 0.9506 1
Ti Ti1 4 0.0000 0.1350 0.5575 1
Ti Ti2 4 0.0000 0.1950 0.2537 1
N N3 4 0.0000 0.0458 0.1179 1
N N4 4 0.0000 0.3033 0.4237 1
O O5 4 0.0000 0.0451 0.3804 1
O O6 4 0.0000 0.2460 0.7390 1
O O7 4 0.0000 0.3136 0.0774 1
] | 1.711 | 0.056 | 0.4213 | 0.0594 |
MP | ErWBrO4 | data_[Er4W4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0178]
_cell_length_b [7.2893]
_cell_length_c [10.9820]
_cell_angle_alpha [102.7499]
_cell_angle_beta [108.4682]
_cell_angle_gamma [95.2730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErWBrO4]
_chemical_formula_sum '[Er4 W4 Br4 O16]'
_cell_volume [511.6969]
_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
[
Er Er0 2 0.3376 0.8961 0.2695 1
Er Er1 2 0.3782 0.6634 0.7659 1
W W2 2 0.2329 0.4123 0.3741 1
W W3 2 0.2736 0.1848 0.8670 1
Br Br4 2 0.1946 0.7222 0.9852 1
Br Br5 2 0.2649 0.0099 0.5188 1
O O6 2 0.0000 0.1176 0.7957 1
O O7 2 0.0386 0.6527 0.6704 1
O O8 2 0.2745 0.6052 0.3017 1
O O9 2 0.3392 0.5010 0.5548 1
O O10 2 0.3431 0.2151 0.2950 1
O O11 2 0.3488 0.2672 0.0455 1
O O12 2 0.3542 0.3707 0.7991 1
O O13 2 0.4020 0.9873 0.8116 1
] | 2.708 | 0.044 | 0.5241 | 0.0492 |
MP | LiCoBO3 | data_[Li9Co9B9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1654]
_cell_length_b [14.2602]
_cell_length_c [14.2673]
_cell_angle_alpha [60.0740]
_cell_angle_beta [89.0799]
_cell_angle_gamma [88.9290]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCoBO3]
_chemical_formula_sum '[Li9 Co9 B9 O27]'
_cell_volume [558.0302]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4513 0.5523 0.5666 1
Li Li1 1 0.4814 0.5660 0.8823 1
Li Li2 1 0.4888 0.5466 0.1986 1
Li Li3 1 0.4911 0.9059 0.2171 1
Li Li4 1 0.5021 0.1981 0.2560 1
Li Li5 1 0.5026 0.2553 0.5465 1
Li Li6 1 0.5072 0.2167 0.8781 1
Li Li7 1 0.5108 0.8771 0.9056 1
Li Li8 1 0.5623 0.8811 0.5513 1
Co Co9 1 0.0084 0.1178 0.1085 1
Co Co10 1 0.0123 0.1083 0.7740 1
Co Co11 1 0.0254 0.1058 0.4712 1
Co Co12 1 0.0559 0.8131 0.7492 1
Co Co13 1 0.9520 0.7501 0.4378 1
Co Co14 1 0.9719 0.4708 0.4236 1
Co Co15 1 0.9866 0.7740 0.1186 1
Co Co16 1 0.9874 0.4229 0.1069 1
Co Co17 1 0.9985 0.4364 0.8148 1
B B18 1 0.0002 0.6670 0.6669 1
B B19 1 0.0033 0.6619 0.9914 1
B B20 1 0.0049 0.9997 0.0003 1
B B21 1 0.0076 0.9910 0.3470 1
B B22 1 0.4668 0.6682 0.3173 1
B B23 1 0.5025 0.3162 0.0163 1
B B24 1 0.5310 0.0151 0.6684 1
B B25 1 0.9926 0.3470 0.6628 1
B B26 1 0.9973 0.3331 0.3340 1
O O27 1 0.0022 0.3298 0.4328 1
O O28 1 0.0023 0.9123 0.9825 1
O O29 1 0.0116 0.5876 0.7742 1
O O30 1 0.0170 0.1047 0.9132 1
O O31 1 0.0560 0.9825 0.4478 1
O O32 1 0.0641 0.0901 0.2541 1
O O33 1 0.0781 0.3380 0.7625 1
O O34 1 0.0845 0.7726 0.6381 1
O O35 1 0.0961 0.7611 0.9004 1
O O36 1 0.4509 0.6805 0.4071 1
O O37 1 0.4701 0.5643 0.3317 1
O O38 1 0.4797 0.7594 0.2151 1
O O39 1 0.4963 0.3305 0.1058 1
O O40 1 0.5008 0.4062 0.9144 1
O O41 1 0.5098 0.2140 0.0268 1
O O42 1 0.5160 0.0263 0.7597 1
O O43 1 0.5167 0.1045 0.5646 1
O O44 1 0.5606 0.9132 0.6804 1
O O45 1 0.8945 0.9012 0.3390 1
O O46 1 0.9055 0.6408 0.5887 1
O O47 1 0.9486 0.2542 0.6557 1
O O48 1 0.9537 0.6551 0.0913 1
O O49 1 0.9577 0.4482 0.5703 1
O O50 1 0.9663 0.5692 0.9833 1
O O51 1 0.9896 0.4319 0.2387 1
O O52 1 0.9949 0.9819 0.1055 1
O O53 1 0.9998 0.2375 0.3306 1
] | 2.306 | 0.176 | 0.4871 | 0.142 |
MP | Pr2S3 | data_[Pr8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5625]
_cell_length_b [4.0949]
_cell_length_c [15.7881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr2S3]
_chemical_formula_sum '[Pr8 S12]'
_cell_volume [488.9218]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1449 0.2500 0.2045 1
Pr Pr1 4 0.2355 0.7500 0.4559 1
S S2 4 0.0098 0.2500 0.3906 1
S S3 4 0.1263 0.7500 0.0675 1
S S4 4 0.1453 0.2500 0.7810 1
] | 0.778 | 0.0 | 0.2713 | 0.0 |
MP | TlSbF4 | data_[Tl4Sb4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6789]
_cell_length_b [7.1077]
_cell_length_c [8.4832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlSbF4]
_chemical_formula_sum '[Tl4 Sb4 F16]'
_cell_volume [458.2769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1248 0.7490 0.4544 1
Sb Sb1 4 0.3725 0.2000 0.7850 1
F F2 4 0.1174 0.1111 0.8026 1
F F3 4 0.2510 0.0621 0.2071 1
F F4 4 0.3172 0.1049 0.5621 1
F F5 4 0.4082 0.6601 0.3128 1
] | 3.864 | 0.0 | 0.6093 | 0.0 |
MP | Rb6Te3P6(H13O20)2 | data_[Rb6Te3P6H26O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
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 [8.1662]
_cell_length_b [11.4243]
_cell_length_c [11.7546]
_cell_angle_alpha [100.4367]
_cell_angle_beta [109.1482]
_cell_angle_gamma [96.5861]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb6Te3P6(H13O20)2]
_chemical_formula_sum '[Rb6 Te3 P6 H26 O40]'
_cell_volume [1000.7657]
_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 0.0215 0.2813 0.8047 1
Rb Rb1 2 0.3011 0.9036 0.7987 1
Rb Rb2 2 0.3855 0.3062 0.3974 1
Te Te3 1 0.0000 0.0000 0.0000 1
Te Te4 1 0.0000 0.5000 0.5000 1
Te Te5 1 0.5000 0.0000 0.5000 1
P P6 2 0.3880 0.5693 0.2277 1
P P7 2 0.4809 0.2240 0.8622 1
P P8 2 0.4985 0.6374 0.8970 1
H H9 2 0.0008 0.7806 0.5093 1
H H10 2 0.0041 0.7898 0.8968 1
H H11 2 0.0535 0.0933 0.4744 1
H H12 2 0.0586 0.4067 0.1281 1
H H13 2 0.1427 0.6439 0.9412 1
H H14 2 0.1552 0.6058 0.7227 1
H H15 2 0.2065 0.5468 0.3932 1
H H16 2 0.2171 0.8731 0.4684 1
H H17 2 0.2346 0.3994 0.6225 1
H H18 2 0.2510 0.8987 0.0933 1
H H19 2 0.2759 0.1465 0.0485 1
H H20 2 0.3420 0.0015 0.2756 1
H H21 2 0.3422 0.1253 0.6151 1
O O22 2 0.0154 0.1335 0.1346 1
O O23 2 0.0260 0.6616 0.9370 1
O O24 2 0.0507 0.8681 0.5398 1
O O25 2 0.0691 0.6283 0.6503 1
O O26 2 0.1012 0.3813 0.5914 1
O O27 2 0.1596 0.9308 0.1259 1
O O28 2 0.1999 0.0843 0.9717 1
O O29 2 0.2115 0.5348 0.2406 1
O O30 2 0.2250 0.5556 0.4828 1
O O31 2 0.3040 0.5898 0.8565 1
O O32 2 0.3065 0.8596 0.4286 1
O O33 2 0.3221 0.1684 0.7483 1
O O34 2 0.3336 0.1033 0.5253 1
O O35 2 0.3772 0.6890 0.1716 1
O O36 2 0.3937 0.4728 0.1106 1
O O37 2 0.4156 0.8553 0.0644 1
O O38 2 0.4162 0.3185 0.9518 1
O O39 2 0.4374 0.2669 0.1591 1
O O40 2 0.4500 0.4154 0.6605 1
O O41 2 0.4595 0.0413 0.3391 1
] | 3.546 | 0.023 | 0.5883 | 0.0295 |
MP | LiVPO5 | data_[Li8V8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7538]
_cell_length_b [5.2833]
_cell_length_c [10.5733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li8 V8 P8 O40]'
_cell_volume [698.2690]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.0000 1
Li Li1 4 0.2500 0.2500 0.5000 1
V V2 4 0.0000 0.4777 0.7500 1
V V3 4 0.2500 0.2500 0.0000 1
P P4 8 0.1242 0.0150 0.1886 1
O O5 8 0.0550 0.2266 0.6525 1
O O6 8 0.0566 0.2604 0.1634 1
O O7 8 0.1270 0.4478 0.9111 1
O O8 8 0.1815 0.0206 0.0901 1
O O9 8 0.2033 0.0032 0.3444 1
] | 1.269 | 0.027 | 0.36 | 0.0335 |
MP | KSmTe2 | data_[K3Sm3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5756]
_cell_length_b [4.5756]
_cell_length_c [24.7915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KSmTe2]
_chemical_formula_sum '[K3 Sm3 Te6]'
_cell_volume [449.5083]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Sm Sm1 3 -0.0000 -0.0000 0.5000 1
Te Te2 6 0.0000 0.0000 0.2374 1
] | 1.262 | 0.0 | 0.3589 | 0.0 |
MP | LiO3 | data_[Li2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1631]
_cell_length_b [4.9853]
_cell_length_c [5.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiO3]
_chemical_formula_sum '[Li2 O6]'
_cell_volume [85.6553]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.4834 1
O O1 4 0.0000 0.2263 0.1256 1
O O2 2 0.0000 0.0000 0.9852 1
] | 0.079 | 0.239 | 0.0537 | 0.1776 |
MP | GePb2(SeO3)4 | data_[Ge2Pb4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1503]
_cell_length_b [6.7676]
_cell_length_c [9.4769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GePb2(SeO3)4]
_chemical_formula_sum '[Ge2 Pb4 Se8 O24]'
_cell_volume [583.1223]
_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
[
Ge Ge0 2 0.0000 0.0000 0.5000 1
Pb Pb1 4 0.4626 0.7367 0.0963 1
Se Se2 4 0.1599 0.6881 0.2943 1
Se Se3 4 0.2384 0.1874 0.1312 1
O O4 4 0.0329 0.6186 0.8233 1
O O5 4 0.1288 0.6928 0.1067 1
O O6 4 0.1679 0.1690 0.4833 1
O O7 4 0.3241 0.6914 0.8134 1
O O8 4 0.3467 0.1394 0.7253 1
O O9 4 0.3705 0.0605 0.0477 1
] | 3.31 | 0.007 | 0.5717 | 0.0115 |
MP | NbSi4O13 | data_[Nb2Si8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5983]
_cell_length_b [9.1025]
_cell_length_c [9.9995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSi4O13]
_chemical_formula_sum '[Nb2 Si8 O26]'
_cell_volume [657.8244]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0852 0.2500 0.8975 1
Si Si1 4 0.2681 0.0027 0.1895 1
Si Si2 2 0.4124 0.2500 0.4159 1
Si Si3 2 0.4395 0.2500 0.7415 1
O O4 4 0.0892 0.5981 0.1878 1
O O5 4 0.2242 0.1000 0.0453 1
O O6 4 0.3176 0.1050 0.3292 1
O O7 4 0.4442 0.6025 0.1951 1
O O8 2 0.0000 0.0000 0.5000 1
O O9 2 0.0058 0.7500 0.9249 1
O O10 2 0.2506 0.2500 0.7862 1
O O11 2 0.3594 0.7500 0.5445 1
O O12 2 0.3822 0.2500 0.5702 1
] | 0.15 | 0.325 | 0.0875 | 0.2208 |
MP | HfMnF6 | data_[Hf4Mn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2912]
_cell_length_b [8.2912]
_cell_length_c [8.2912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfMnF6]
_chemical_formula_sum '[Hf4 Mn4 F24]'
_cell_volume [569.9607]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2577 1
] | 4.948 | 0.0 | 0.6705 | 0.0 |
MP | Dy2Ti2O7 | data_[Dy12Ti12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1900]
_cell_length_b [7.3016]
_cell_length_c [17.6499]
_cell_angle_alpha [89.9606]
_cell_angle_beta [89.8458]
_cell_angle_gamma [61.5620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy2Ti2O7]
_chemical_formula_sum '[Dy12 Ti12 O42]'
_cell_volume [814.7847]
_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
[
Dy Dy0 2 0.1428 0.6831 0.1642 1
Dy Dy1 2 0.2054 0.1464 0.6642 1
Dy Dy2 2 0.3175 0.3585 0.3483 1
Dy Dy3 2 0.3341 0.3526 0.8350 1
Dy Dy4 1 0.0000 0.0000 0.0000 1
Dy Dy5 1 0.0000 0.0000 0.5000 1
Dy Dy6 1 0.5000 0.5000 0.0000 1
Dy Dy7 1 0.5000 0.5000 0.5000 1
Ti Ti8 2 0.1346 0.1655 0.1638 1
Ti Ti9 2 0.1747 0.6771 0.6696 1
Ti Ti10 2 0.3061 0.8338 0.8295 1
Ti Ti11 2 0.3207 0.8823 0.3054 1
Ti Ti12 1 0.0000 0.5000 0.0000 1
Ti Ti13 1 0.0000 0.5000 0.5000 1
Ti Ti14 1 0.5000 0.0000 0.0000 1
Ti Ti15 1 0.5000 0.0000 0.5000 1
O O16 2 0.0117 0.9516 0.6314 1
O O17 2 0.0232 0.9672 0.8710 1
O O18 2 0.0274 0.5593 0.6179 1
O O19 2 0.0388 0.4348 0.1155 1
O O20 2 0.1336 0.6699 0.0286 1
O O21 2 0.1596 0.6759 0.7823 1
O O22 2 0.1725 0.6124 0.4582 1
O O23 2 0.1801 0.6835 0.2928 1
O O24 2 0.1984 0.1500 0.8025 1
O O25 2 0.2253 0.1816 0.2618 1
O O26 2 0.2302 0.2355 0.5230 1
O O27 2 0.2936 0.0478 0.0749 1
O O28 2 0.3083 0.3079 0.9637 1
O O29 2 0.3211 0.8598 0.1973 1
O O30 2 0.3489 0.8866 0.9398 1
O O31 2 0.3550 0.8443 0.5167 1
O O32 2 0.3841 0.8231 0.7264 1
O O33 2 0.3934 0.2983 0.7064 1
O O34 2 0.4202 0.5618 0.6206 1
O O35 2 0.4330 0.0124 0.3845 1
O O36 2 0.4951 0.4553 0.1329 1
] | 1.829 | 0.153 | 0.4356 | 0.128 |
MP | CoSi7N10 | data_[Co2Si14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6647]
_cell_length_b [6.9216]
_cell_length_c [9.7054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CoSi7N10]
_chemical_formula_sum '[Co2 Si14 N20]'
_cell_volume [433.7962]
_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 0.0113 0.1017 0.2076 1
Si Si1 2 0.1098 0.4026 0.0749 1
Si Si2 2 0.2972 0.3815 0.3811 1
Si Si3 2 0.3461 0.0209 0.0184 1
Si Si4 2 0.4862 0.3666 0.6845 1
Si Si5 2 0.5405 0.0177 0.3204 1
Si Si6 2 0.6582 0.3612 0.9890 1
Si Si7 2 0.8443 0.3822 0.3084 1
N N8 2 0.0753 0.4319 0.4352 1
N N9 2 0.1530 0.1599 0.0499 1
N N10 2 0.2900 0.4949 0.2223 1
N N11 2 0.3086 0.1300 0.3624 1
N N12 2 0.4465 0.1204 0.6676 1
N N13 2 0.4994 0.4561 0.5199 1
N N14 2 0.5469 0.1372 0.9644 1
N N15 2 0.7003 0.4142 0.8229 1
N N16 2 0.7494 0.1522 0.3099 1
N N17 2 0.8795 0.3825 0.1304 1
] | 0.294 | 0.209 | 0.1427 | 0.1611 |
MP | LiCa2InGe2 | data_[Li4Ca8In4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2783]
_cell_length_b [4.4584]
_cell_length_c [16.9605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCa2InGe2]
_chemical_formula_sum '[Li4 Ca8 In4 Ge8]'
_cell_volume [550.3642]
_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 0.0131 0.7500 0.0676 1
Ca Ca1 4 0.0090 0.7500 0.7792 1
Ca Ca2 4 0.1574 0.7500 0.5623 1
In In3 4 0.1594 0.7500 0.3469 1
Ge Ge4 4 0.2246 0.2500 0.6854 1
Ge Ge5 4 0.2264 0.7500 0.9372 1
] | 0.148 | 0.0 | 0.0866 | 0.0 |
MP | Li2CrCl4 | data_[Li8Cr4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2288]
_cell_length_b [7.4228]
_cell_length_c [12.8374]
_cell_angle_alpha [78.0049]
_cell_angle_beta [74.7832]
_cell_angle_gamma [62.5001]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CrCl4]
_chemical_formula_sum '[Li8 Cr4 Cl16]'
_cell_volume [586.5506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0168 0.9838 0.5022 1
Li Li1 1 0.0320 0.4916 0.4950 1
Li Li2 1 0.1575 0.1779 0.9491 1
Li Li3 1 0.2540 0.7626 0.2446 1
Li Li4 1 0.2588 0.2423 0.2492 1
Li Li5 1 0.4907 0.0335 0.4799 1
Li Li6 1 0.7388 0.7524 0.2566 1
Li Li7 1 0.7445 0.7777 0.7422 1
Cr Cr8 1 0.2477 0.7526 0.7464 1
Cr Cr9 1 0.4871 0.4961 0.0091 1
Cr Cr10 1 0.7502 0.2552 0.2502 1
Cr Cr11 1 0.7504 0.2460 0.7457 1
Cl Cl12 1 0.1081 0.1121 0.1411 1
Cl Cl13 1 0.1180 0.6477 0.6296 1
Cl Cl14 1 0.1347 0.1506 0.6029 1
Cl Cl15 1 0.1557 0.5923 0.1369 1
Cl Cl16 1 0.3542 0.3846 0.8946 1
Cl Cl17 1 0.3681 0.8925 0.3666 1
Cl Cl18 1 0.3751 0.8713 0.8599 1
Cl Cl19 1 0.4037 0.3654 0.3702 1
Cl Cl20 1 0.6137 0.5856 0.6478 1
Cl Cl21 1 0.6177 0.6217 0.1171 1
Cl Cl22 1 0.6409 0.1063 0.1446 1
Cl Cl23 1 0.6490 0.1109 0.6291 1
Cl Cl24 1 0.8256 0.3902 0.8759 1
Cl Cl25 1 0.8759 0.3805 0.3603 1
Cl Cl26 1 0.8799 0.8384 0.3923 1
Cl Cl27 1 0.8887 0.9157 0.8485 1
] | 0.453 | 0.068 | 0.1921 | 0.069 |
MP | ErAlGeO5 | data_[Er4Al4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.2807]
_cell_length_b [8.3834]
_cell_length_c [5.6523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ErAlGeO5]
_chemical_formula_sum '[Er4 Al4 Ge4 O20]'
_cell_volume [345.0014]
_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
[
Er Er0 4 0.1428 0.8263 0.5000 1
Al Al1 4 0.0000 0.5000 0.2517 1
Ge Ge2 4 0.1205 0.1446 0.0000 1
O O3 8 0.1070 0.2874 0.2491 1
O O4 4 0.0000 0.0000 0.2167 1
O O5 4 0.1531 0.5681 0.0000 1
O O6 4 0.1622 0.5549 0.5000 1
] | 3.755 | 0.0 | 0.6023 | 0.0 |
MP | CBrN | data_[C2Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.4195]
_cell_length_b [6.3899]
_cell_length_c [5.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CBrN]
_chemical_formula_sum '[C2 Br2 N2]'
_cell_volume [162.4075]
_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
[
C C0 2 0.0000 0.0000 0.4506 1
Br Br1 2 0.0000 0.0000 0.1386 1
N N2 2 0.0000 0.0000 0.6541 1
] | 5.037 | 0.282 | 0.675 | 0.1999 |
MP | Cs2NaAlF6 | data_[Cs8Na4Al4F24]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7502]
_cell_length_b [8.7502]
_cell_length_c [8.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaAlF6]
_chemical_formula_sum '[Cs8 Na4 Al4 F24]'
_cell_volume [669.9729]
_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
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2128 1
] | 6.703 | 0.016 | 0.7472 | 0.0221 |
MP | K2PdSe2 | data_[K4Pd2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8248]
_cell_length_b [7.5104]
_cell_length_c [9.8272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2PdSe2]
_chemical_formula_sum '[K4 Pd2 Se4]'
_cell_volume [282.2950]
_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 0.0000 0.5000 0.1946 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.0000 0.2829 0.5000 1
] | 0.846 | 0.0 | 0.2854 | 0.0 |
MP | CdPHO3 | data_[Cd18P18H18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.7396]
_cell_length_b [13.7396]
_cell_length_c [8.5745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdPHO3]
_chemical_formula_sum '[Cd18 P18 H18 O54]'
_cell_volume [1401.8181]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 18 0.0489 0.2714 0.0936 1
P P1 18 0.0218 0.1880 0.7148 1
H H2 18 0.0210 0.9099 0.3776 1
O O3 18 0.0131 0.7333 0.3631 1
O O4 18 0.0320 0.8516 0.1220 1
O O5 18 0.0897 0.8492 0.7210 1
] | 3.422 | 0.0 | 0.5797 | 0.0 |
MP | Ho2SiSeO4 | data_[Ho8Si4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0420]
_cell_length_b [6.9509]
_cell_length_c [10.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ho2SiSeO4]
_chemical_formula_sum '[Ho8 Si4 Se4 O16]'
_cell_volume [454.4744]
_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 0.1341 0.0277 0.7500 1
Ho Ho1 4 0.3906 0.7500 0.0000 1
Si Si2 4 0.1147 0.2500 0.0000 1
Se Se3 4 0.4290 0.1319 0.2500 1
O O4 8 0.0525 0.7406 0.1210 1
O O5 8 0.2784 0.0678 0.5314 1
] | 2.561 | 0.01 | 0.5111 | 0.0152 |
MP | Ca6Mg5Al2Si11O36 | data_[Ca6Mg5Al2Si11O36]
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
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 [6.6505]
_cell_length_b [6.6548]
_cell_length_c [15.9713]
_cell_angle_alpha [78.0137]
_cell_angle_beta [78.2107]
_cell_angle_gamma [84.4287]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca6Mg5Al2Si11O36]
_chemical_formula_sum '[Ca6 Mg5 Al2 Si11 O36]'
_cell_volume [675.7539]
_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
[
Ca Ca0 1 0.2959 0.6977 0.7505 1
Ca Ca1 1 0.2996 0.6935 0.0852 1
Ca Ca2 1 0.3020 0.7023 0.4151 1
Ca Ca3 1 0.6974 0.3008 0.5833 1
Ca Ca4 1 0.6992 0.3042 0.2503 1
Ca Ca5 1 0.7000 0.3016 0.9186 1
Mg Mg6 1 0.0908 0.9082 0.5831 1
Mg Mg7 1 0.0910 0.9080 0.2482 1
Mg Mg8 1 0.0925 0.9051 0.9165 1
Mg Mg9 1 0.9055 0.0931 0.7500 1
Mg Mg10 1 0.9075 0.0910 0.4167 1
Al Al11 1 0.3887 0.1873 0.0916 1
Al Al12 1 0.9135 0.0918 0.0825 1
Si Si13 1 0.1915 0.3807 0.5891 1
Si Si14 1 0.1935 0.3796 0.2575 1
Si Si15 1 0.1969 0.3802 0.9253 1
Si Si16 1 0.3767 0.1932 0.7560 1
Si Si17 1 0.3788 0.1943 0.4236 1
Si Si18 1 0.6186 0.8073 0.5777 1
Si Si19 1 0.6202 0.8080 0.9105 1
Si Si20 1 0.6236 0.8084 0.2406 1
Si Si21 1 0.8057 0.6202 0.7443 1
Si Si22 1 0.8071 0.6218 0.4104 1
Si Si23 1 0.8105 0.6158 0.0759 1
O O24 1 0.0261 0.2045 0.6190 1
O O25 1 0.0290 0.2004 0.2871 1
O O26 1 0.0312 0.1974 0.9604 1
O O27 1 0.0994 0.6100 0.2270 1
O O28 1 0.1023 0.6093 0.8934 1
O O29 1 0.1122 0.6141 0.5569 1
O O30 1 0.1782 0.0283 0.1165 1
O O31 1 0.2017 0.0267 0.7865 1
O O32 1 0.2036 0.0278 0.4529 1
O O33 1 0.3252 0.3768 0.3384 1
O O34 1 0.3289 0.3707 0.6676 1
O O35 1 0.3459 0.3764 0.9960 1
O O36 1 0.3615 0.3331 0.8336 1
O O37 1 0.3718 0.3302 0.5023 1
O O38 1 0.3764 0.3367 0.1741 1
O O39 1 0.3848 0.8867 0.6086 1
O O40 1 0.3862 0.8861 0.9424 1
O O41 1 0.3882 0.8860 0.2681 1
O O42 1 0.6109 0.1145 0.7254 1
O O43 1 0.6113 0.1123 0.3905 1
O O44 1 0.6297 0.6697 0.8324 1
O O45 1 0.6305 0.6696 0.4990 1
O O46 1 0.6409 0.6596 0.1658 1
O O47 1 0.6481 0.1093 0.0592 1
O O48 1 0.6666 0.6300 0.6661 1
O O49 1 0.6678 0.6403 0.3315 1
O O50 1 0.6710 0.6313 0.9989 1
O O51 1 0.7946 0.9728 0.5474 1
O O52 1 0.7963 0.9732 0.8806 1
O O53 1 0.7992 0.9777 0.2068 1
O O54 1 0.8815 0.3863 0.4408 1
O O55 1 0.8871 0.3868 0.7754 1
O O56 1 0.8912 0.3778 0.1041 1
O O57 1 0.9702 0.7997 0.0489 1
O O58 1 0.9705 0.7971 0.7135 1
O O59 1 0.9735 0.7969 0.3803 1
] | 5.101 | 0.009 | 0.6781 | 0.014 |
MP | In6Te10Pb | data_[In24Te40Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.6355]
_cell_length_b [15.3877]
_cell_length_c [10.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [In6Te10Pb]
_chemical_formula_sum '[In24 Te40 Pb4]'
_cell_volume [2626.4448]
_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 0.0407 0.7839 0.3329 1
In In1 4 0.0427 0.2980 0.8267 1
In In2 4 0.1404 0.9837 0.5765 1
In In3 4 0.2100 0.3658 0.1241 1
In In4 4 0.2219 0.6495 0.1562 1
In In5 4 0.2442 0.4169 0.7447 1
Te Te6 4 0.0586 0.6165 0.2429 1
Te Te7 4 0.0869 0.9175 0.1683 1
Te Te8 4 0.1002 0.3352 0.3255 1
Te Te9 4 0.1178 0.4522 0.9303 1
Te Te10 4 0.1299 0.7994 0.5683 1
Te Te11 4 0.1644 0.0006 0.8369 1
Te Te12 4 0.1801 0.2502 0.6680 1
Te Te13 4 0.2078 0.7038 0.9069 1
Te Te14 4 0.2204 0.5470 0.5637 1
Te Te15 2 0.0000 0.0900 0.5000 1
Te Te16 2 0.0000 0.1691 0.0000 1
Pb Pb17 4 0.1346 0.1306 0.2577 1
] | 0.929 | 0.0 | 0.3017 | 0.0 |
MP | CaLa3Mn4O10 | data_[Ca2La6Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.7731]
_cell_length_b [5.6214]
_cell_length_c [17.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLa3Mn4O10]
_chemical_formula_sum '[Ca2 La6 Mn8 O20]'
_cell_volume [521.8964]
_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 0.6382 0.2125 0.1144 1
La La1 2 0.0948 0.2820 0.6150 1
La La2 2 0.3717 0.2777 0.8921 1
La La3 2 0.9012 0.2197 0.3838 1
Mn Mn4 2 0.0011 0.2494 0.0042 1
Mn Mn5 2 0.3012 0.2021 0.2464 1
Mn Mn6 2 0.5034 0.2491 0.5035 1
Mn Mn7 2 0.6985 0.3032 0.7487 1
O O8 2 0.0491 0.2969 0.1357 1
O O9 2 0.2438 0.0380 0.5164 1
O O10 2 0.2711 0.2912 0.3593 1
O O11 2 0.3114 0.4753 0.0199 1
O O12 2 0.3537 0.1773 0.7513 1
O O13 2 0.6471 0.3222 0.2481 1
O O14 2 0.6915 0.0229 0.9803 1
O O15 2 0.7297 0.2000 0.6386 1
O O16 2 0.7495 0.4609 0.4784 1
O O17 2 0.9430 0.2152 0.8639 1
] | 0.923 | 0.1 | 0.3005 | 0.0929 |
MP | Cs2ZrF6 | data_[Cs2Zr1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.5223]
_cell_length_b [6.5223]
_cell_length_c [5.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2ZrF6]
_chemical_formula_sum '[Cs2 Zr1 F6]'
_cell_volume [189.5013]
_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
[
Cs Cs0 2 0.3333 0.6667 0.6915 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1513 0.3027 0.2196 1
] | 6.698 | 0.0 | 0.747 | 0.0 |
MP | DyLuO3 | data_[Dy4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8761]
_cell_length_b [8.2338]
_cell_length_c [5.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyLuO3]
_chemical_formula_sum '[Dy4 Lu4 O12]'
_cell_volume [271.5483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0531 0.2500 0.9870 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1837 0.5723 0.1800 1
O O3 4 0.0714 0.7500 0.6393 1
] | 4.967 | 0.075 | 0.6715 | 0.0745 |
MP | SrP2 | data_[Sr6P12]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1740]
_cell_length_b [11.9123]
_cell_length_c [7.5103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrP2]
_chemical_formula_sum '[Sr6 P12]'
_cell_volume [443.4458]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2122 0.1665 0.3151 1
Sr Sr1 2 0.5000 0.0000 0.0000 1
P P2 4 0.0676 0.5997 0.7120 1
P P3 4 0.2014 0.6291 0.0606 1
P P4 4 0.3378 0.6953 0.6662 1
] | 0.797 | 0.0 | 0.2753 | 0.0 |
MP | Si7PdN10 | data_[Si14Pd2N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7601]
_cell_length_b [6.9274]
_cell_length_c [9.7433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Si7PdN10]
_chemical_formula_sum '[Si14 Pd2 N20]'
_cell_volume [442.6895]
_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
[
Si Si0 2 0.1144 0.4034 0.0740 1
Si Si1 2 0.2974 0.3790 0.3815 1
Si Si2 2 0.3554 0.0200 0.0218 1
Si Si3 2 0.4837 0.3678 0.6856 1
Si Si4 2 0.5422 0.0183 0.3239 1
Si Si5 2 0.6545 0.3635 0.9872 1
Si Si6 2 0.8459 0.3812 0.3101 1
Pd Pd7 2 0.9792 0.0961 0.1890 1
N N8 2 0.0753 0.4315 0.4344 1
N N9 2 0.1615 0.1640 0.0456 1
N N10 2 0.2860 0.4974 0.2235 1
N N11 2 0.3280 0.1322 0.3710 1
N N12 2 0.4508 0.1204 0.6716 1
N N13 2 0.4940 0.4601 0.5213 1
N N14 2 0.5508 0.1400 0.9665 1
N N15 2 0.6971 0.4194 0.8219 1
N N16 2 0.7480 0.1550 0.3135 1
N N17 2 0.8781 0.3814 0.1267 1
] | 0.704 | 0.205 | 0.2552 | 0.1589 |
MP | La3Mn2Sb3O14 | data_[La9Mn6Sb9O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6349]
_cell_length_b [7.6349]
_cell_length_c [17.9627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3Mn2Sb3O14]
_chemical_formula_sum '[La9 Mn6 Sb9 O42]'
_cell_volume [906.7949]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 9 0.0000 0.5000 0.0000 1
Mn Mn1 3 -0.0000 -0.0000 0.5000 1
Mn Mn2 3 0.0000 0.0000 0.0000 1
Sb Sb3 9 0.0000 0.5000 0.5000 1
O O4 18 0.0377 0.5189 0.6089 1
O O5 18 0.0679 0.5340 0.8521 1
O O6 6 0.0000 0.0000 0.3852 1
] | 1.238 | 0.005 | 0.3551 | 0.0088 |
MP | Li5Nb2Fe3O10 | data_[Li5Nb2Fe3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2629]
_cell_length_b [5.3359]
_cell_length_c [7.9827]
_cell_angle_alpha [71.1098]
_cell_angle_beta [71.9904]
_cell_angle_gamma [80.8612]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Nb2Fe3O10]
_chemical_formula_sum '[Li5 Nb2 Fe3 O10]'
_cell_volume [201.2769]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4851 0.2278 0.6013 1
Li Li1 2 0.4934 0.3972 0.2035 1
Li Li2 1 0.0000 0.5000 0.5000 1
Nb Nb3 2 0.0185 0.8942 0.6884 1
Fe Fe4 2 0.0022 0.6936 0.1050 1
Fe Fe5 1 0.5000 0.0000 0.0000 1
O O6 2 0.2333 0.3358 0.0605 1
O O7 2 0.2371 0.7820 0.2450 1
O O8 2 0.2374 0.1568 0.4541 1
O O9 2 0.2420 0.5779 0.6476 1
O O10 2 0.2437 0.9501 0.8397 1
] | 0.285 | 0.073 | 0.1396 | 0.0729 |
MP | NaBe4SbO7 | data_[Na2Be8Sb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.4877]
_cell_length_b [5.4877]
_cell_length_c [8.9444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaBe4SbO7]
_chemical_formula_sum '[Na2 Be8 Sb2 O14]'
_cell_volume [233.2686]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.6252 1
Be Be1 6 0.1656 0.3312 0.3134 1
Be Be2 2 0.0000 0.0000 0.0608 1
Sb Sb3 2 0.3333 0.6667 0.0004 1
O O4 6 0.0102 0.5051 0.3710 1
O O5 6 0.1607 0.8393 0.1290 1
O O6 2 0.0000 0.0000 0.3754 1
] | 3.386 | 0.0 | 0.5772 | 0.0 |
MP | CsSbWO6 | data_[Cs4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3280]
_cell_length_b [10.5118]
_cell_length_c [7.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [CsSbWO6]
_chemical_formula_sum '[Cs4 Sb4 W4 O24]'
_cell_volume [573.4061]
_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 0.2500 0.6321 0.0149 1
Sb Sb1 4 0.0000 0.0000 0.0011 1
W W2 4 0.2500 0.2498 0.2518 1
O O3 8 0.0616 0.1276 0.1922 1
O O4 8 0.0626 0.1270 0.8090 1
O O5 4 0.2500 0.1918 0.5008 1
O O6 4 0.2500 0.5734 0.4990 1
] | 2.726 | 0.001 | 0.5257 | 0.0024 |
MP | Li5V5Cr2O12 | data_[Li10V10Cr4O24]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1970]
_cell_length_b [9.0681]
_cell_length_c [9.9850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5V5Cr2O12]
_chemical_formula_sum '[Li10 V10 Cr4 O24]'
_cell_volume [461.0148]
_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 0.2424 0.0869 0.7642 1
Li Li1 4 0.2463 0.9170 0.2371 1
Li Li2 2 0.0000 0.0822 0.0000 1
V V3 4 0.2493 0.2441 0.2449 1
V V4 2 0.0000 0.4195 0.0000 1
V V5 2 0.0000 0.5813 0.5000 1
V V6 2 0.0000 0.9177 0.5000 1
Cr Cr7 2 0.0000 0.2491 0.5000 1
Cr Cr8 2 0.0000 0.7493 0.0000 1
O O9 4 0.1106 0.5885 0.8817 1
O O10 4 0.1177 0.0880 0.3849 1
O O11 4 0.1252 0.7517 0.3881 1
O O12 4 0.1274 0.4087 0.3865 1
O O13 4 0.1283 0.2603 0.8809 1
O O14 4 0.1300 0.9052 0.8797 1
] | 0.282 | 0.057 | 0.1386 | 0.0602 |
MP | BaCaI4 | data_[Ba1Ca1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7005]
_cell_length_b [5.7005]
_cell_length_c [8.1685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba1 Ca1 I4]'
_cell_volume [265.4362]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Ca Ca1 1 0.0000 0.0000 0.5000 1
I I2 4 0.0000 0.5000 0.2646 1
] | 2.785 | 0.097 | 0.5307 | 0.0907 |
MP | Co3Sn(PO4)4 | data_[Co3Sn1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [Pm]
_cell_length_a [4.9187]
_cell_length_b [5.9761]
_cell_length_c [9.9064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Co3Sn(PO4)4]
_chemical_formula_sum '[Co3 Sn1 P4 O16]'
_cell_volume [291.1893]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0318 0.5000 0.2675 1
Co Co1 1 0.4578 0.5000 0.7758 1
Co Co2 1 0.5391 0.0000 0.2324 1
Sn Sn3 1 0.9599 0.0000 0.7230 1
P P4 1 0.0992 0.0000 0.3965 1
P P5 1 0.4031 0.0000 0.9092 1
P P6 1 0.5893 0.5000 0.1018 1
P P7 1 0.9150 0.5000 0.5895 1
O O8 2 0.2424 0.2023 0.3274 1
O O9 2 0.2531 0.1992 0.8344 1
O O10 2 0.7351 0.2979 0.1745 1
O O11 2 0.7647 0.2960 0.6619 1
O O12 1 0.1691 0.0000 0.5491 1
O O13 1 0.2163 0.5000 0.6176 1
O O14 1 0.2792 0.5000 0.1279 1
O O15 1 0.3550 0.0000 0.0614 1
O O16 1 0.6436 0.5000 0.9518 1
O O17 1 0.7116 0.0000 0.8847 1
O O18 1 0.7874 0.0000 0.3775 1
O O19 1 0.8519 0.5000 0.4377 1
] | 0.189 | 0.056 | 0.1038 | 0.0594 |
MP | Cs2V3O8 | data_[Cs4V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.0892]
_cell_length_b [9.0892]
_cell_length_c [6.1687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Cs2V3O8]
_chemical_formula_sum '[Cs4 V6 O16]'
_cell_volume [509.6173]
_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 0.1748 0.6748 0.4672 1
V V1 4 0.1320 0.3680 0.9851 1
V V2 2 0.0000 0.0000 0.9827 1
O O3 8 0.0840 0.1930 0.0790 1
O O4 4 0.1245 0.3755 0.7155 1
O O5 2 0.0000 0.0000 0.7159 1
O O6 2 0.0000 0.5000 0.1004 1
] | 2.134 | 0.0 | 0.4696 | 0.0 |
MP | K2ZnH12(SeO7)2 | data_[K4Zn2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
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 [P2_1/c]
_cell_length_a [6.3703]
_cell_length_b [12.5745]
_cell_length_c [9.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2ZnH12(SeO7)2]
_chemical_formula_sum '[K4 Zn2 H24 Se4 O28]'
_cell_volume [720.0190]
_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 0.3418 0.6595 0.1377 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0138 0.6852 0.3614 1
H H3 4 0.0679 0.0987 0.2647 1
H H4 4 0.0955 0.6258 0.7456 1
H H5 4 0.3153 0.5850 0.7100 1
H H6 4 0.3337 0.1394 0.0310 1
H H7 4 0.3352 0.0553 0.9028 1
Se Se8 4 0.2715 0.1363 0.5873 1
O O9 4 0.0284 0.1773 0.6081 1
O O10 4 0.0419 0.6116 0.3313 1
O O11 4 0.1685 0.6127 0.6639 1
O O12 4 0.2458 0.0718 0.4263 1
O O13 4 0.2970 0.0642 0.0002 1
O O14 4 0.3898 0.0544 0.7266 1
O O15 4 0.4360 0.2415 0.5908 1
] | 3.682 | 0.0 | 0.5975 | 0.0 |
MP | Li5Fe2P2(CO7)2 | data_[Li5Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0470]
_cell_length_b [6.4964]
_cell_length_c [8.4346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li5Fe2P2(CO7)2]
_chemical_formula_sum '[Li5 Fe2 P2 C2 O14]'
_cell_volume [275.5864]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2538 0.2354 0.7411 1
Li Li1 2 0.7506 0.2670 0.2596 1
Li Li2 1 0.7644 0.0000 0.9101 1
Fe Fe3 1 0.2121 0.0000 0.3371 1
Fe Fe4 1 0.7891 0.5000 0.6636 1
P P5 1 0.2632 0.5000 0.4177 1
P P6 1 0.7139 0.0000 0.5852 1
C C7 1 0.3018 0.0000 0.0369 1
C C8 1 0.7150 0.5000 0.9537 1
O O9 2 0.1630 0.3098 0.3252 1
O O10 2 0.8228 0.1877 0.6878 1
O O11 1 0.0585 0.0000 0.0735 1
O O12 1 0.1614 0.5000 0.5899 1
O O13 1 0.3616 0.0000 0.8904 1
O O14 1 0.4053 0.0000 0.5743 1
O O15 1 0.4923 0.0000 0.1510 1
O O16 1 0.5185 0.5000 0.8371 1
O O17 1 0.5779 0.5000 0.4474 1
O O18 1 0.6718 0.5000 0.0990 1
O O19 1 0.8134 0.0000 0.4182 1
O O20 1 0.9504 0.5000 0.9008 1
] | 1.45 | 0.044 | 0.3867 | 0.0492 |
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