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 | CI4 | data_[C2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.6879]
_cell_length_b [6.6879]
_cell_length_c [9.8279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [CI4]
_chemical_formula_sum '[C2 I8]'
_cell_volume [439.5880]
_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 0.0000 1
I I1 8 0.1876 0.8124 0.8708 1
] | 1.118 | 0.229 | 0.3355 | 0.1722 |
MP | FeTe(PO4)2 | data_[Fe2Te2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8991]
_cell_length_b [6.7157]
_cell_length_c [10.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeTe(PO4)2]
_chemical_formula_sum '[Fe2 Te2 P4 O16]'
_cell_volume [327.4004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0383 0.2500 0.2352 1
Te Te1 2 0.4362 0.2500 0.7016 1
P P2 2 0.1005 0.7500 0.1018 1
P P3 2 0.3720 0.7500 0.5896 1
O O4 4 0.2488 0.5696 0.6601 1
O O5 4 0.2708 0.5725 0.1805 1
O O6 2 0.1273 0.7500 0.9539 1
O O7 2 0.2026 0.2500 0.8736 1
O O8 2 0.2647 0.7500 0.4352 1
O O9 2 0.3140 0.2500 0.3987 1
] | 3.01 | 0.032 | 0.549 | 0.0383 |
MP | LiSnPO4 | data_[Li6Sn6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P31c]
_cell_length_a [7.9576]
_cell_length_b [7.9576]
_cell_length_c [10.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li6 Sn6 P6 O24]'
_cell_volume [563.3770]
_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
[
Li Li0 6 0.0214 0.2327 0.2518 1
Sn Sn1 6 0.0057 0.5746 0.4733 1
P P2 2 0.0000 0.0000 0.4998 1
P P3 2 0.3333 0.6667 0.1951 1
P P4 2 0.3333 0.6667 0.7543 1
O O5 6 0.0979 0.8872 0.4432 1
O O6 6 0.2222 0.7697 0.1446 1
O O7 6 0.2241 0.4536 0.8071 1
O O8 2 0.0000 0.0000 0.1504 1
O O9 2 0.3333 0.6667 0.3459 1
O O10 2 0.3333 0.6667 0.6040 1
] | 2.557 | 0.035 | 0.5108 | 0.0411 |
MP | Ba(BS2)2 | data_[Ba4B8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8246]
_cell_length_b [15.9911]
_cell_length_c [6.0698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba(BS2)2]
_chemical_formula_sum '[Ba4 B8 S16]'
_cell_volume [623.2889]
_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 0.4543 0.3467 0.0439 1
B B1 4 0.0228 0.4812 0.4391 1
B B2 4 0.2682 0.8680 0.6272 1
S S3 4 0.0803 0.2144 0.0816 1
S S4 4 0.1982 0.4887 0.2516 1
S S5 4 0.2721 0.0498 0.3348 1
S S6 4 0.4286 0.8663 0.4398 1
] | 2.745 | 0.0 | 0.5273 | 0.0 |
MP | BaBi2(MoO4)4 | data_[Ba4Bi8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.3990]
_cell_length_b [13.0538]
_cell_length_c [19.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaBi2(MoO4)4]
_chemical_formula_sum '[Ba4 Bi8 Mo16 O64]'
_cell_volume [1387.9102]
_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 0.0300 0.7500 1
Bi Bi1 8 0.0022 0.1494 0.9623 1
Mo Mo2 8 0.0045 0.2609 0.3484 1
Mo Mo3 8 0.0185 0.4412 0.5921 1
O O4 8 0.1175 0.4176 0.8303 1
O O5 8 0.1197 0.1417 0.3221 1
O O6 8 0.1532 0.3271 0.5492 1
O O7 8 0.1627 0.2461 0.0700 1
O O8 8 0.2091 0.3071 0.2127 1
O O9 8 0.2345 0.1487 0.6376 1
O O10 8 0.2370 0.5154 0.4640 1
O O11 8 0.2458 0.4581 0.1070 1
] | 3.1 | 0.0 | 0.556 | 0.0 |
MP | CsTb2Ag3Te5 | data_[Cs4Tb8Ag12Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5945]
_cell_length_b [16.5077]
_cell_length_c [18.6997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTb2Ag3Te5]
_chemical_formula_sum '[Cs4 Tb8 Ag12 Te20]'
_cell_volume [1418.2830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4420 0.7500 1
Tb Tb1 8 0.0000 0.3082 0.0941 1
Ag Ag2 8 0.0000 0.0833 0.0343 1
Ag Ag3 4 0.0000 0.1587 0.7500 1
Te Te4 8 0.0000 0.0644 0.6182 1
Te Te5 8 0.0000 0.3229 0.5716 1
Te Te6 4 0.0000 0.2458 0.2500 1
] | 1.062 | 0.0 | 0.3259 | 0.0 |
MP | NaMnP2NO10 | data_[Na4Mn4P8N4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.0760]
_cell_length_b [16.7309]
_cell_length_c [5.6145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaMnP2NO10]
_chemical_formula_sum '[Na4 Mn4 P8 N4 O40]'
_cell_volume [817.5856]
_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 0.0999 0.9286 0.3655 1
Mn Mn1 4 0.1320 0.2598 0.6112 1
P P2 4 0.4240 0.3715 0.7536 1
P P3 4 0.4434 0.2235 0.5227 1
N N4 4 0.1116 0.4576 0.1352 1
O O5 4 0.0017 0.1644 0.5142 1
O O6 4 0.0079 0.3079 0.8178 1
O O7 4 0.0082 0.3136 0.2815 1
O O8 4 0.2389 0.7918 0.3825 1
O O9 4 0.2477 0.3585 0.6818 1
O O10 4 0.2656 0.2174 0.4310 1
O O11 4 0.3420 0.0302 0.5686 1
O O12 4 0.4711 0.4551 0.7180 1
O O13 4 0.4824 0.3182 0.5513 1
O O14 4 0.4967 0.0047 0.6001 1
] | 0.746 | 0.748 | 0.2645 | 0.3821 |
MP | Sr2CoSbO6 | data_[Sr8Co4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9960]
_cell_length_b [7.9960]
_cell_length_c [7.9960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2CoSbO6]
_chemical_formula_sum '[Sr8 Co4 Sb4 O24]'
_cell_volume [511.2239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Co Co1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2513 1
] | 0.202 | 0.025 | 0.109 | 0.0315 |
MP | Sr5NiN4 | data_[Sr40Ni8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6036]
_cell_length_b [16.1895]
_cell_length_c [12.3558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr5NiN4]
_chemical_formula_sum '[Sr40 Ni8 N32]'
_cell_volume [1864.2738]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1018 0.6270 0.8299 1
Sr Sr1 4 0.1154 0.1303 0.8278 1
Sr Sr2 4 0.1977 0.5061 0.0728 1
Sr Sr3 4 0.2698 0.1468 0.3453 1
Sr Sr4 4 0.2924 0.6423 0.3605 1
Sr Sr5 4 0.4419 0.5046 0.7465 1
Sr Sr6 4 0.4818 0.1170 0.9941 1
Sr Sr7 2 0.0000 0.0000 0.5000 1
Sr Sr8 2 0.0457 0.2500 0.5101 1
Sr Sr9 2 0.1763 0.7500 0.1004 1
Sr Sr10 2 0.2031 0.2500 0.0769 1
Sr Sr11 2 0.4370 0.7500 0.7335 1
Sr Sr12 2 0.4395 0.2500 0.7547 1
Ni Ni13 4 0.1144 0.5021 0.3200 1
Ni Ni14 2 0.3169 0.7500 0.9196 1
Ni Ni15 2 0.4818 0.2500 0.5080 1
N N16 4 0.0008 0.1260 0.9970 1
N N17 4 0.2601 0.0095 0.4479 1
N N18 4 0.2751 0.5259 0.5373 1
N N19 4 0.2966 0.0019 0.8923 1
N N20 4 0.3867 0.6223 0.1921 1
N N21 4 0.4002 0.1326 0.1937 1
N N22 2 0.0516 0.2500 0.2995 1
N N23 2 0.0947 0.7500 0.3307 1
N N24 2 0.2904 0.2500 0.8946 1
N N25 2 0.3124 0.2500 0.5286 1
] | 0.002 | 0.352 | 0.0029 | 0.2334 |
MP | Rb4Mn(AsS4)2 | data_[Rb8Mn2As4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2084]
_cell_length_b [9.3684]
_cell_length_c [11.3694]
_cell_angle_alpha [105.9257]
_cell_angle_beta [104.2754]
_cell_angle_gamma [92.1596]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4Mn(AsS4)2]
_chemical_formula_sum '[Rb8 Mn2 As4 S16]'
_cell_volume [908.1812]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1024 0.7397 0.5204 1
Rb Rb1 2 0.1107 0.6826 0.1290 1
Rb Rb2 2 0.2640 0.9834 0.9610 1
Rb Rb3 2 0.4358 0.5186 0.7522 1
Mn Mn4 2 0.3492 0.1390 0.4271 1
As As5 2 0.1321 0.3125 0.2444 1
As As6 2 0.4528 0.1119 0.7267 1
S S7 2 0.0731 0.5796 0.7584 1
S S8 2 0.0969 0.0772 0.2479 1
S S9 2 0.2127 0.3318 0.0852 1
S S10 2 0.2305 0.1335 0.6114 1
S S11 2 0.3084 0.4098 0.4238 1
S S12 2 0.3993 0.8358 0.3862 1
S S13 2 0.4750 0.8793 0.7250 1
S S14 2 0.4856 0.7405 0.0825 1
] | 1.082 | 0.0 | 0.3294 | 0.0 |
MP | Al3P3H9C3NO14 | data_[Al12P12H36C12N4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
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 [Cc]
_cell_length_a [13.1603]
_cell_length_b [12.6389]
_cell_length_c [8.7812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Al3P3H9C3NO14]
_chemical_formula_sum '[Al12 P12 H36 C12 N4 O56]'
_cell_volume [1453.0337]
_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
[
Al Al0 4 0.0820 0.4802 0.7925 1
Al Al1 4 0.2179 0.1081 0.5917 1
Al Al2 4 0.4488 0.3670 0.5814 1
P P3 4 0.0672 0.0134 0.8241 1
P P4 4 0.2011 0.3607 0.5418 1
P P5 4 0.4544 0.1241 0.5426 1
H H6 4 0.1767 0.2245 0.8907 1
H H7 4 0.1908 0.3129 0.1050 1
H H8 4 0.2529 0.0527 0.2725 1
H H9 4 0.2887 0.2566 0.2352 1
H H10 4 0.3075 0.3842 0.1552 1
H H11 4 0.3529 0.0247 0.1931 1
H H12 4 0.4525 0.1806 0.0924 1
H H13 4 0.4536 0.2331 0.9036 1
H H14 4 0.4639 0.3194 0.0656 1
C C15 4 0.2595 0.2153 0.8877 1
C C16 4 0.2735 0.3057 0.1321 1
C C17 4 0.4285 0.2471 0.0165 1
N N18 4 0.3178 0.2570 0.0037 1
O O19 4 0.0099 0.0849 0.9292 1
O O20 4 0.0158 0.3942 0.9039 1
O O21 4 0.1075 0.0827 0.7005 1
O O22 4 0.1483 0.4241 0.4050 1
O O23 4 0.1563 0.0466 0.4121 1
O O24 4 0.1642 0.4055 0.6917 1
O O25 4 0.1755 0.2440 0.5252 1
O O26 4 0.2782 0.0319 0.1739 1
O O27 4 0.2951 0.1676 0.7772 1
O O28 4 0.3166 0.3812 0.5462 1
O O29 4 0.3402 0.1162 0.4937 1
O O30 4 0.4846 0.0366 0.6641 1
O O31 4 0.4855 0.2333 0.6101 1
O O32 4 0.4874 0.4340 0.7501 1
] | 4.979 | 0.068 | 0.6721 | 0.069 |
MP | ZnP2 | data_[Zn8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.1015]
_cell_length_b [5.1015]
_cell_length_c [18.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [ZnP2]
_chemical_formula_sum '[Zn8 P16]'
_cell_volume [484.7856]
_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
[
Zn Zn0 8 0.1356 0.3459 0.8007 1
P P1 8 0.0096 0.0193 0.6259 1
P P2 8 0.1816 0.6987 0.5595 1
] | 1.462 | 0.0 | 0.3884 | 0.0 |
MP | MgP2H20C4(N2O3)4 | data_[Mg2P4H40C8N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [5.4227]
_cell_length_b [21.7966]
_cell_length_c [9.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgP2H20C4(N2O3)4]
_chemical_formula_sum '[Mg2 P4 H40 C8 N16 O24]'
_cell_volume [874.1164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
P P1 4 0.4050 0.5841 0.3958 1
H H2 4 0.0479 0.5113 0.8460 1
H H3 4 0.0706 0.1561 0.9992 1
H H4 4 0.1700 0.7022 0.9514 1
H H5 4 0.1762 0.1813 0.7478 1
H H6 4 0.2147 0.7125 0.6022 1
H H7 4 0.2909 0.5441 0.0671 1
H H8 4 0.2934 0.1315 0.5373 1
H H9 4 0.3539 0.1136 0.3769 1
H H10 4 0.3604 0.6729 0.2644 1
H H11 4 0.4710 0.5944 0.6550 1
C C12 4 0.1831 0.2380 0.1340 1
C C13 4 0.3462 0.5743 0.8758 1
N N14 4 0.0063 0.2005 0.9913 1
N N15 4 0.0577 0.2084 0.6355 1
N N16 4 0.2017 0.5437 0.9328 1
N N17 4 0.4394 0.1155 0.5105 1
O O18 4 0.1706 0.5372 0.3626 1
O O19 4 0.2252 0.6407 0.2656 1
O O20 4 0.2744 0.5667 0.7151 1
O O21 4 0.3583 0.0639 0.1344 1
O O22 4 0.4232 0.1096 0.9016 1
O O23 4 0.4578 0.2254 0.2584 1
] | 5.185 | 0.025 | 0.6822 | 0.0315 |
MP | Li2BiBO4 | data_[Li8Bi4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3341]
_cell_length_b [6.8517]
_cell_length_c [4.8242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2BiBO4]
_chemical_formula_sum '[Li8 Bi4 B4 O16]'
_cell_volume [341.5855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1603 0.0046 0.7154 1
Bi Bi1 4 0.1017 0.7500 0.2326 1
B B2 4 0.0984 0.2500 0.2265 1
O O3 8 0.1632 0.0740 0.3265 1
O O4 4 0.0477 0.7500 0.6948 1
O O5 4 0.0996 0.2500 0.9035 1
] | 2.569 | 0.09 | 0.5119 | 0.0857 |
MP | Dy2MnNiO6 | data_[Dy4Mn2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2638]
_cell_length_b [5.5881]
_cell_length_c [9.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy2MnNiO6]
_chemical_formula_sum '[Dy4 Mn2 Ni2 O12]'
_cell_volume [222.1485]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2694 0.0723 0.2506 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Ni Ni2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1348 0.0356 0.7428 1
O O4 4 0.2383 0.7049 0.5563 1
O O5 4 0.3527 0.1869 0.5532 1
] | 0.536 | 0.0 | 0.2146 | 0.0 |
MP | K2Fe2(SO4)3 | data_[K8Fe8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1450]
_cell_length_b [10.1450]
_cell_length_c [10.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Fe2(SO4)3]
_chemical_formula_sum '[K8 Fe8 S12 O48]'
_cell_volume [1044.1245]
_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 0.0508 0.0508 0.0508 1
K K1 4 0.1847 0.3153 0.6847 1
Fe Fe2 4 0.0939 0.9061 0.4061 1
Fe Fe3 4 0.1648 0.6648 0.8352 1
S S4 12 0.0190 0.2191 0.3766 1
O O5 12 0.0002 0.5577 0.7590 1
O O6 12 0.0036 0.0804 0.3289 1
O O7 12 0.0362 0.8097 0.2242 1
O O8 12 0.0945 0.8408 0.7479 1
] | 0.31 | 0.162 | 0.1481 | 0.1336 |
MP | Mg30CdCuO32 | data_[Mg30Cd1Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5763]
_cell_length_b [8.5763]
_cell_length_c [8.5198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CdCuO32]
_chemical_formula_sum '[Mg30 Cd1 Cu1 O32]'
_cell_volume [626.6546]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2529 0.2459 1
Mg Mg1 8 0.2503 0.5000 0.2492 1
Mg Mg2 4 0.2493 0.2493 0.0000 1
Mg Mg3 4 0.2523 0.2523 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cd Cd8 1 0.0000 0.0000 0.5000 1
Cu Cu9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2492 0.2492 0.2503 1
O O11 4 0.0000 0.2597 0.0000 1
O O12 4 0.0000 0.2617 0.5000 1
O O13 4 0.0000 0.5000 0.2496 1
O O14 4 0.2513 0.5000 0.0000 1
O O15 4 0.2517 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2313 1
O O17 2 0.5000 0.5000 0.2499 1
] | 0.424 | 0.021 | 0.1837 | 0.0275 |
MP | Cd5P3O13 | data_[Cd10P6O26]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.5615]
_cell_length_b [9.5615]
_cell_length_c [6.6973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Cd5P3O13]
_chemical_formula_sum '[Cd10 P6 O26]'
_cell_volume [530.2527]
_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
[
Cd Cd0 6 0.0026 0.2448 0.7533 1
Cd Cd1 2 0.3333 0.6667 0.0022 1
Cd Cd2 2 0.3333 0.6667 0.4996 1
P P3 6 0.0248 0.6301 0.7529 1
O O4 6 0.0776 0.7449 0.5696 1
O O5 6 0.0804 0.7401 0.9403 1
O O6 6 0.1219 0.5369 0.7484 1
O O7 6 0.1605 0.4891 0.2526 1
O O8 2 0.0000 0.0000 0.2592 1
] | 0.127 | 0.052 | 0.0772 | 0.056 |
MP | Li2MnV3O8 | data_[Li6Mn3V9O24]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.9688]
_cell_length_b [5.9688]
_cell_length_c [14.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2MnV3O8]
_chemical_formula_sum '[Li6 Mn3 V9 O24]'
_cell_volume [458.1244]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1206 1
Li Li1 3 0.0000 0.0000 0.5009 1
Mn Mn2 3 0.0000 0.0000 0.8789 1
V V3 9 0.0056 0.4963 0.0006 1
O O4 9 0.0326 0.5298 0.2628 1
O O5 9 0.1653 0.3617 0.0695 1
O O6 3 0.0000 0.0000 0.2592 1
O O7 3 0.0000 0.0000 0.7391 1
] | 1.644 | 0.019 | 0.4128 | 0.0254 |
MP | NaLi3Fe4(SiO3)8 | data_[Na1Li3Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3607]
_cell_length_b [6.5864]
_cell_length_c [12.9252]
_cell_angle_alpha [90.4366]
_cell_angle_beta [99.2664]
_cell_angle_gamma [104.4085]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLi3Fe4(SiO3)8]
_chemical_formula_sum '[Na1 Li3 Fe4 Si8 O24]'
_cell_volume [435.6920]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1043 0.7083 0.8543 1
Li Li1 1 0.3853 0.2702 0.6353 1
Li Li2 1 0.6147 0.7296 0.3644 1
Li Li3 1 0.8852 0.2709 0.1353 1
Fe Fe4 1 0.2001 0.8997 0.4492 1
Fe Fe5 1 0.3000 0.1017 0.0514 1
Fe Fe6 1 0.7002 0.9008 0.9511 1
Fe Fe7 1 0.8011 0.1006 0.5499 1
Si Si8 1 0.0620 0.2044 0.8079 1
Si Si9 1 0.1574 0.3848 0.3978 1
Si Si10 1 0.3459 0.6167 0.1041 1
Si Si11 1 0.4391 0.7974 0.6906 1
Si Si12 1 0.5677 0.2053 0.3081 1
Si Si13 1 0.6497 0.3824 0.8984 1
Si Si14 1 0.8452 0.6151 0.6008 1
Si Si15 1 0.9335 0.7949 0.1930 1
O O16 1 0.0110 0.1085 0.6888 1
O O17 1 0.0465 0.0373 0.9025 1
O O18 1 0.1313 0.6456 0.1778 1
O O19 1 0.1335 0.2020 0.4855 1
O O20 1 0.1362 0.6469 0.6743 1
O O21 1 0.2319 0.3788 0.0552 1
O O22 1 0.2691 0.6239 0.4451 1
O O23 1 0.3640 0.3544 0.8223 1
O O24 1 0.3695 0.3541 0.3233 1
O O25 1 0.3745 0.8045 0.0194 1
O O26 1 0.4539 0.9714 0.5993 1
O O27 1 0.5048 0.8968 0.8094 1
O O28 1 0.5129 0.1112 0.1885 1
O O29 1 0.5475 0.0296 0.3991 1
O O30 1 0.6312 0.1999 0.9855 1
O O31 1 0.6324 0.6445 0.1792 1
O O32 1 0.6350 0.6458 0.6765 1
O O33 1 0.7316 0.3759 0.5546 1
O O34 1 0.7529 0.6192 0.9487 1
O O35 1 0.8607 0.3524 0.8222 1
O O36 1 0.8664 0.7987 0.5140 1
O O37 1 0.8696 0.3541 0.3233 1
O O38 1 0.9534 0.9705 0.1017 1
O O39 1 0.9887 0.8910 0.3121 1
] | 2.704 | 0.012 | 0.5238 | 0.0176 |
MP | Ba2GdUO6 | data_[Ba8Gd4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8681]
_cell_length_b [8.8681]
_cell_length_c [8.8681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2GdUO6]
_chemical_formula_sum '[Ba8 Gd4 U4 O24]'
_cell_volume [697.4219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2429 1
] | 0.843 | 0.0 | 0.2848 | 0.0 |
MP | ZnP2H11C2NO8 | data_[Zn8P16H88C16N8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.7579]
_cell_length_b [11.2706]
_cell_length_c [14.6762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [ZnP2H11C2NO8]
_chemical_formula_sum '[Zn8 P16 H88 C16 N8 O64]'
_cell_volume [2082.6231]
_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
[
Zn Zn0 4 0.1074 0.1192 0.0718 1
Zn Zn1 4 0.3451 0.1334 0.5070 1
P P2 4 0.0817 0.3773 0.9609 1
P P3 4 0.1306 0.0353 0.3870 1
P P4 4 0.3229 0.0206 0.1866 1
P P5 4 0.3663 0.3960 0.6128 1
H H6 4 0.0003 0.1230 0.4912 1
H H7 4 0.0223 0.1039 0.2640 1
H H8 4 0.0681 0.1687 0.6467 1
H H9 4 0.0746 0.3191 0.8197 1
H H10 4 0.0760 0.3692 0.1858 1
H H11 4 0.0905 0.2886 0.5709 1
H H12 4 0.1137 0.3435 0.3077 1
H H13 4 0.1355 0.4854 0.2603 1
H H14 4 0.2071 0.4948 0.0284 1
H H15 4 0.2132 0.0782 0.7879 1
H H16 4 0.2412 0.2597 0.2176 1
H H17 4 0.2553 0.3247 0.6974 1
H H18 4 0.2613 0.3935 0.1749 1
H H19 4 0.3025 0.3369 0.3756 1
H H20 4 0.3286 0.4752 0.3226 1
H H21 4 0.3469 0.2744 0.9027 1
H H22 4 0.3570 0.1670 0.9946 1
H H23 4 0.4003 0.3701 0.0493 1
H H24 4 0.4011 0.3453 0.3014 1
H H25 4 0.4185 0.0853 0.3178 1
H H26 4 0.4601 0.1789 0.9258 1
H H27 4 0.4863 0.2003 0.1386 1
C C28 4 0.0304 0.2387 0.6008 1
C C29 4 0.1337 0.3899 0.2473 1
C C30 4 0.3242 0.3788 0.3141 1
C C31 4 0.4008 0.2282 0.9567 1
N N32 4 0.2416 0.3510 0.2329 1
N N33 4 0.4562 0.3164 0.0236 1
O O34 4 0.0350 0.1114 0.3326 1
O O35 4 0.0885 0.0037 0.4772 1
O O36 4 0.1196 0.2853 0.0341 1
O O37 4 0.1287 0.4988 0.4943 1
O O38 4 0.1296 0.3503 0.8680 1
O O39 4 0.1462 0.0780 0.8307 1
O O40 4 0.2291 0.1140 0.4037 1
O O41 4 0.2353 0.1179 0.1671 1
O O42 4 0.2862 0.0870 0.7369 1
O O43 4 0.3164 0.4828 0.0800 1
O O44 4 0.3237 0.3653 0.7081 1
O O45 4 0.3311 0.2993 0.5419 1
O O46 4 0.3675 0.0107 0.5990 1
O O47 4 0.4222 0.0833 0.2502 1
O O48 4 0.4613 0.1127 0.4319 1
O O49 4 0.4875 0.4073 0.6432 1
] | 4.499 | 0.055 | 0.6468 | 0.0585 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.7010]
_cell_length_b [6.7010]
_cell_length_c [11.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [509.5522]
_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
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.2432 0.7500 0.1250 1
] | 0.483 | 0.53 | 0.2004 | 0.3072 |
MP | Y(PO3)3 | data_[Y24P72O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [21.4463]
_cell_length_b [21.4463]
_cell_length_c [12.3992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(PO3)3]
_chemical_formula_sum '[Y24 P72 O216]'
_cell_volume [4938.8689]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 18 0.0318 0.7743 0.2368 1
Y Y1 3 0.0000 0.0000 0.0000 1
Y Y2 3 0.0000 0.0000 0.5000 1
P P3 18 0.0280 0.1547 0.1723 1
P P4 18 0.0282 0.2739 0.0407 1
P P5 18 0.0412 0.5450 0.1693 1
P P6 18 0.0823 0.9155 0.6477 1
O O7 18 0.0005 0.0866 0.1082 1
O O8 18 0.0015 0.2056 0.1185 1
O O9 18 0.0085 0.4541 0.7332 1
O O10 18 0.0102 0.6540 0.5932 1
O O11 18 0.0131 0.8592 0.7150 1
O O12 18 0.0218 0.4677 0.1562 1
O O13 18 0.0225 0.2497 0.9262 1
O O14 18 0.0273 0.0959 0.6041 1
O O15 18 0.0391 0.5860 0.0727 1
O O16 18 0.0609 0.2118 0.7086 1
O O17 18 0.0752 0.8632 0.5499 1
O O18 18 0.0909 0.8932 0.1965 1
] | 5.678 | 0.0 | 0.7051 | 0.0 |
MP | LiV2OF5 | data_[Li8V16O8F40]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7189]
_cell_length_b [5.2268]
_cell_length_c [17.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiV2OF5]
_chemical_formula_sum '[Li8 V16 O8 F40]'
_cell_volume [875.4677]
_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 0.0738 0.9356 0.3844 1
Li Li1 4 0.0775 0.4482 0.8793 1
V V2 4 0.0579 0.9606 0.1901 1
V V3 4 0.0603 0.4237 0.6950 1
V V4 4 0.1766 0.4531 0.0593 1
V V5 4 0.1781 0.9332 0.5599 1
O O6 4 0.0282 0.2481 0.7800 1
O O7 2 0.0000 0.0166 0.5000 1
O O8 2 0.0000 0.5399 0.0000 1
F F9 4 0.0393 0.7548 0.2866 1
F F10 4 0.0957 0.1400 0.0964 1
F F11 4 0.0961 0.6292 0.6020 1
F F12 4 0.1261 0.3003 0.3782 1
F F13 4 0.1296 0.8132 0.8759 1
F F14 4 0.1324 0.6322 0.1527 1
F F15 4 0.1408 0.1147 0.6529 1
F F16 4 0.2156 0.2629 0.9627 1
F F17 4 0.2172 0.7453 0.4637 1
F F18 4 0.2459 0.5532 0.7527 1
] | 1.645 | 0.076 | 0.4129 | 0.0752 |
MP | K2Pd(NO3)4 | data_[K4Pd2N8O24]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0022]
_cell_length_b [7.6615]
_cell_length_c [9.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Pd(NO3)4]
_chemical_formula_sum '[K4 Pd2 N8 O24]'
_cell_volume [580.9391]
_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 0.3491 0.0639 0.6694 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
N N2 4 0.1807 0.0520 0.2871 1
N N3 4 0.3268 0.6475 0.4694 1
O O4 4 0.0841 0.5632 0.8161 1
O O5 4 0.1599 0.1219 0.1588 1
O O6 4 0.2048 0.5468 0.4033 1
O O7 4 0.3036 0.1122 0.3717 1
O O8 4 0.3143 0.7129 0.5852 1
O O9 4 0.4509 0.6687 0.4069 1
] | 1.83 | 0.009 | 0.4357 | 0.014 |
MP | Li3TiCo3O8 | data_[Li6Ti2Co6O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7318]
_cell_length_b [5.7318]
_cell_length_c [9.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li3TiCo3O8]
_chemical_formula_sum '[Li6 Ti2 Co6 O16]'
_cell_volume [260.6330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.1717 0.3434 0.0560 1
Ti Ti1 2 0.3333 0.6667 0.4978 1
Co Co2 6 0.1689 0.3378 0.7840 1
O O3 6 0.0372 0.5186 0.6610 1
O O4 6 0.1625 0.3251 0.4050 1
O O5 2 0.0000 0.0000 0.1805 1
O O6 2 0.3333 0.6667 0.8937 1
] | 0.64 | 0.067 | 0.2404 | 0.0682 |
MP | CoP6(N2O11)2 | data_[Co2P12N8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
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 [9.0746]
_cell_length_b [12.9187]
_cell_length_c [9.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoP6(N2O11)2]
_chemical_formula_sum '[Co2 P12 N8 O44]'
_cell_volume [1059.4867]
_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 0.0000 0.0000 0.0000 1
P P1 4 0.1399 0.6662 0.3125 1
P P2 4 0.2496 0.5527 0.0518 1
P P3 4 0.4578 0.6616 0.2654 1
N N4 4 0.2177 0.1491 0.5335 1
N N5 4 0.4904 0.6445 0.6792 1
O O6 4 0.0307 0.7492 0.2996 1
O O7 4 0.0755 0.0999 0.8974 1
O O8 4 0.1255 0.0638 0.1261 1
O O9 4 0.1338 0.5996 0.1524 1
O O10 4 0.1613 0.5883 0.4387 1
O O11 4 0.2233 0.5556 0.8922 1
O O12 4 0.2607 0.0737 0.6178 1
O O13 4 0.3099 0.7145 0.3074 1
O O14 4 0.4084 0.5943 0.1180 1
O O15 4 0.4437 0.1096 0.1255 1
O O16 4 0.4555 0.2384 0.8110 1
] | 0.007 | 0.727 | 0.0079 | 0.3755 |
MP | Li2Ni3SnO8 | data_[Li8Ni12Sn4O32]
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 [C2/c]
_cell_length_a [10.2312]
_cell_length_b [5.8049]
_cell_length_c [10.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Ni3SnO8]
_chemical_formula_sum '[Li8 Ni12 Sn4 O32]'
_cell_volume [587.0881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1867 0.2576 0.3204 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.5000 0.0000 1
Ni Ni3 4 0.2500 0.2500 0.0000 1
Sn Sn4 4 0.0000 0.2409 0.7500 1
O O5 8 0.1026 0.2498 0.1036 1
O O6 8 0.1114 0.2247 0.6192 1
O O7 8 0.1223 0.9876 0.3984 1
O O8 8 0.1241 0.4719 0.8905 1
] | 0.484 | 0.023 | 0.2007 | 0.0295 |
MP | Na2Ti9O19 | data_[Na4Ti18O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5370]
_cell_length_b [3.7923]
_cell_length_c [15.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na2Ti9O19]
_chemical_formula_sum '[Na4 Ti18 O38]'
_cell_volume [732.5914]
_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 0.2882 0.0000 0.5014 1
Na Na1 2 0.4997 0.5000 0.0003 1
Ti Ti2 2 0.0035 0.0000 0.5002 1
Ti Ti3 2 0.0837 0.0000 0.2992 1
Ti Ti4 2 0.1049 0.0000 0.8682 1
Ti Ti5 2 0.1997 0.0000 0.1196 1
Ti Ti6 2 0.2134 0.0000 0.7025 1
Ti Ti7 2 0.2837 0.5000 0.2986 1
Ti Ti8 2 0.2995 0.5000 0.8804 1
Ti Ti9 2 0.3937 0.5000 0.1320 1
Ti Ti10 2 0.4131 0.5000 0.6995 1
O O11 2 0.0450 0.0000 0.1402 1
O O12 2 0.0714 0.0000 0.7415 1
O O13 2 0.0907 0.0000 0.4115 1
O O14 2 0.1224 0.5000 0.2924 1
O O15 2 0.1379 0.5000 0.8741 1
O O16 2 0.1472 0.0000 0.5908 1
O O17 2 0.1622 0.0000 0.0039 1
O O18 2 0.2302 0.5000 0.1461 1
O O19 2 0.2444 0.0000 0.2702 1
O O20 2 0.2533 0.5000 0.7306 1
O O21 2 0.2683 0.0000 0.8531 1
O O22 2 0.3371 0.5000 0.9960 1
O O23 2 0.3468 0.5000 0.4099 1
O O24 2 0.3610 0.0000 0.1258 1
O O25 2 0.3733 0.0000 0.7055 1
O O26 2 0.4043 0.5000 0.5879 1
O O27 2 0.4260 0.5000 0.2584 1
O O28 2 0.4538 0.5000 0.8604 1
O O29 2 0.4916 0.0000 0.4998 1
] | 1.758 | 0.084 | 0.4271 | 0.0813 |
MP | K2Pb(SO4)2 | data_[K6Pb3S6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5934]
_cell_length_b [5.5934]
_cell_length_c [21.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Pb(SO4)2]
_chemical_formula_sum '[K6 Pb3 S6 O24]'
_cell_volume [575.8033]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2037 1
Pb Pb1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.4009 1
O O3 18 0.0417 0.5208 0.2415 1
O O4 6 0.0000 0.0000 0.3313 1
] | 4.436 | 0.0 | 0.6433 | 0.0 |
MP | Pr4GaSbS9 | data_[Pr32Ga8Sb8S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [13.9276]
_cell_length_b [14.3752]
_cell_length_c [14.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Pr4GaSbS9]
_chemical_formula_sum '[Pr32 Ga8 Sb8 S72]'
_cell_volume [2913.0179]
_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
[
Pr Pr0 8 0.1011 0.1719 0.9946 1
Pr Pr1 8 0.1041 0.1128 0.4360 1
Pr Pr2 8 0.1794 0.1659 0.7093 1
Pr Pr3 8 0.1851 0.3914 0.4814 1
Ga Ga4 8 0.0933 0.3961 0.2204 1
Sb Sb5 8 0.1138 0.4236 0.7526 1
S S6 8 0.0019 0.1928 0.8155 1
S S7 8 0.0685 0.2521 0.5672 1
S S8 8 0.0790 0.0925 0.2386 1
S S9 8 0.1005 0.4114 0.9224 1
S S10 8 0.1895 0.3051 0.1258 1
S S11 8 0.2009 0.4868 0.3041 1
S S12 8 0.2483 0.2347 0.3757 1
S S13 8 0.2495 0.0578 0.5610 1
S S14 4 0.0000 0.0000 0.6335 1
S S15 4 0.0000 0.0000 0.9992 1
] | 2.164 | 0.0 | 0.4727 | 0.0 |
MP | NiPt(CN)6 | data_[Ni4Pt4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4437]
_cell_length_b [10.4437]
_cell_length_c [10.4437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NiPt(CN)6]
_chemical_formula_sum '[Ni4 Pt4 C24 N24]'
_cell_volume [1139.1165]
_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
[
Ni Ni0 4 0.0000 0.0000 0.5000 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
C C2 24 0.0000 0.0000 0.1933 1
N N3 24 0.0000 0.0000 0.3046 1
] | 1.46 | 0.252 | 0.3881 | 0.1845 |
MP | Li2Co4OF8 | data_[Li8Co16O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.1763]
_cell_length_b [5.1678]
_cell_length_c [14.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Co4OF8]
_chemical_formula_sum '[Li8 Co16 O4 F32]'
_cell_volume [671.0834]
_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 0.4934 0.4841 0.6430 1
Li Li1 4 0.4992 0.4958 0.3480 1
Co Co2 4 0.1676 0.4968 0.3144 1
Co Co3 4 0.1754 0.4779 0.5268 1
Co Co4 4 0.3293 0.0167 0.6811 1
Co Co5 4 0.3377 0.0112 0.4852 1
O O6 4 0.3336 0.2849 0.5815 1
F F7 4 0.0219 0.3543 0.9170 1
F F8 4 0.1506 0.1560 0.7527 1
F F9 4 0.1651 0.1869 0.4117 1
F F10 4 0.1748 0.1645 0.0855 1
F F11 4 0.3205 0.3416 0.9162 1
F F12 4 0.3424 0.3320 0.2519 1
F F13 4 0.4894 0.1707 0.0824 1
F F14 4 0.4987 0.1932 0.7525 1
] | 2.251 | 0.077 | 0.4816 | 0.076 |
MP | P3NCl12 | data_[P24N8Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1722]
_cell_length_b [21.7618]
_cell_length_c [16.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P3NCl12]
_chemical_formula_sum '[P24 N8 Cl96]'
_cell_volume [3796.4930]
_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
[
P P0 4 0.0374 0.7248 0.5468 1
P P1 4 0.0451 0.5297 0.2845 1
P P2 4 0.0585 0.2072 0.6294 1
P P3 4 0.4124 0.5366 0.1573 1
P P4 4 0.4585 0.5300 0.6666 1
P P5 4 0.4769 0.2163 0.5641 1
N N6 4 0.0467 0.2409 0.0591 1
N N7 4 0.4366 0.0154 0.7309 1
Cl Cl8 4 0.0166 0.1456 0.9266 1
Cl Cl9 4 0.0287 0.7130 0.1320 1
Cl Cl10 4 0.0373 0.5189 0.4131 1
Cl Cl11 4 0.0515 0.5391 0.1539 1
Cl Cl12 4 0.0822 0.1069 0.2543 1
Cl Cl13 4 0.0979 0.6956 0.8627 1
Cl Cl14 4 0.1010 0.1258 0.5984 1
Cl Cl15 4 0.1147 0.5324 0.7856 1
Cl Cl16 4 0.1721 0.0488 0.8225 1
Cl Cl17 4 0.1929 0.2291 0.7552 1
Cl Cl18 4 0.2037 0.5907 0.3530 1
Cl Cl19 4 0.2187 0.7165 0.5845 1
Cl Cl20 4 0.2633 0.5149 0.0380 1
Cl Cl21 4 0.2917 0.5450 0.6561 1
Cl Cl22 4 0.3181 0.1568 0.4852 1
Cl Cl23 4 0.3534 0.2037 0.0146 1
Cl Cl24 4 0.3632 0.7237 0.3581 1
Cl Cl25 4 0.3798 0.6177 0.1964 1
Cl Cl26 4 0.3990 0.6369 0.8872 1
Cl Cl27 4 0.4332 0.0366 0.0766 1
Cl Cl28 4 0.4469 0.0492 0.3692 1
Cl Cl29 4 0.4473 0.2099 0.6839 1
Cl Cl30 4 0.4935 0.7237 0.0569 1
Cl Cl31 4 0.4952 0.1046 0.8781 1
] | 1.971 | 0.0 | 0.4519 | 0.0 |
MP | KAg(NO3)2 | data_[K4Ag4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4469]
_cell_length_b [5.0349]
_cell_length_c [14.4503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAg(NO3)2]
_chemical_formula_sum '[K4 Ag4 N8 O24]'
_cell_volume [605.7240]
_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 0.2640 0.0480 0.0679 1
Ag Ag1 4 0.1925 0.5858 0.2855 1
N N2 4 0.0620 0.0538 0.4000 1
N N3 4 0.4378 0.1420 0.3355 1
O O4 4 0.0097 0.1117 0.6614 1
O O5 4 0.0203 0.2045 0.8952 1
O O6 4 0.1728 0.5271 0.9628 1
O O7 4 0.3237 0.0417 0.2778 1
O O8 4 0.4179 0.1278 0.8712 1
O O9 4 0.4298 0.5264 0.1415 1
] | 2.477 | 0.0 | 0.5034 | 0.0 |
MP | K2Cu3Ge5O14 | data_[K2Cu3Ge5O14]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3539]
_cell_length_b [7.2825]
_cell_length_c [7.9765]
_cell_angle_alpha [80.9302]
_cell_angle_beta [70.9026]
_cell_angle_gamma [79.3732]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Cu3Ge5O14]
_chemical_formula_sum '[K2 Cu3 Ge5 O14]'
_cell_volume [340.9056]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2775 0.5140 0.8392 1
Cu Cu1 2 0.3442 0.0281 0.6707 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Ge Ge3 2 0.1717 0.7305 0.3041 1
Ge Ge4 2 0.2105 0.2622 0.3146 1
Ge Ge5 1 0.5000 0.0000 0.0000 1
O O6 2 0.0556 0.1828 0.7814 1
O O7 2 0.0790 0.7237 0.5445 1
O O8 2 0.2318 0.1771 0.1147 1
O O9 2 0.2672 0.4981 0.2367 1
O O10 2 0.3157 0.8981 0.9064 1
O O11 2 0.3996 0.1619 0.4348 1
O O12 2 0.4257 0.8261 0.2188 1
] | 0.317 | 0.039 | 0.1505 | 0.0447 |
MP | Li2CoP2O7 | data_[Li8Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5182]
_cell_length_b [5.0514]
_cell_length_c [13.8873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CoP2O7]
_chemical_formula_sum '[Li8 Co4 P8 O28]'
_cell_volume [542.7168]
_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 0.0457 0.7379 0.6733 1
Li Li1 4 0.4923 0.2190 0.5767 1
Co Co2 4 0.2239 0.7402 0.4780 1
P P3 4 0.1890 0.2356 0.6196 1
P P4 4 0.3267 0.2327 0.8532 1
O O5 4 0.0248 0.1319 0.1166 1
O O6 4 0.1679 0.5634 0.0975 1
O O7 4 0.1830 0.0926 0.3586 1
O O8 4 0.2716 0.1235 0.0553 1
O O9 4 0.2969 0.5662 0.3606 1
O O10 4 0.3349 0.2205 0.2402 1
O O11 4 0.4936 0.6756 0.0675 1
] | 3.116 | 0.036 | 0.5573 | 0.042 |
MP | LaP2H2O9 | data_[La4P8H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3561]
_cell_length_b [7.2921]
_cell_length_c [13.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaP2H2O9]
_chemical_formula_sum '[La4 P8 H8 O36]'
_cell_volume [899.4823]
_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 0.0443 0.2453 0.3283 1
P P1 4 0.0324 0.7427 0.9185 1
P P2 4 0.3182 0.5446 0.7435 1
H H3 4 0.1793 0.7093 0.9741 1
H H4 4 0.3639 0.0369 0.1630 1
O O5 4 0.0143 0.0827 0.6588 1
O O6 4 0.0329 0.5837 0.3528 1
O O7 4 0.0611 0.2440 0.0050 1
O O8 4 0.2207 0.7092 0.7096 1
O O9 4 0.2719 0.0996 0.3083 1
O O10 4 0.3903 0.1365 0.9593 1
O O11 4 0.4156 0.0147 0.6525 1
O O12 4 0.4809 0.6435 0.8103 1
O O13 4 0.4987 0.7338 0.5256 1
] | 0.719 | 0.843 | 0.2585 | 0.4108 |
MP | KZr6MnCl14 | data_[K4Zr24Mn4Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.6862]
_cell_length_b [13.2418]
_cell_length_c [12.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KZr6MnCl14]
_chemical_formula_sum '[K4 Zr24 Mn4 Cl56]'
_cell_volume [2340.2562]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Zr Zr1 16 0.1196 0.4285 0.6182 1
Zr Zr2 8 0.0000 0.1507 0.8897 1
Mn Mn3 4 0.0000 0.0000 0.0000 1
Cl Cl4 16 0.1222 0.0865 0.7527 1
Cl Cl5 16 0.1227 0.2401 0.0071 1
Cl Cl6 8 0.0000 0.1551 0.2591 1
Cl Cl7 8 0.2500 0.5000 0.0000 1
Cl Cl8 8 0.2500 0.1497 0.2500 1
] | 1.241 | 0.0 | 0.3556 | 0.0 |
MP | KBa4Bi3O | data_[K4Ba16Bi12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.1293]
_cell_length_b [9.1293]
_cell_length_c [17.0375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KBa4Bi3O]
_chemical_formula_sum '[K4 Ba16 Bi12 O4]'
_cell_volume [1419.9800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Ba Ba1 16 0.1550 0.3450 0.6551 1
Bi Bi2 8 0.1204 0.3796 0.0000 1
Bi Bi3 4 0.0000 0.0000 0.2500 1
O O4 4 0.0000 0.5000 0.2500 1
] | 0.739 | 0.0 | 0.2629 | 0.0 |
MP | LiV2F7 | data_[Li4V8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.3783]
_cell_length_b [6.4927]
_cell_length_c [10.6493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiV2F7]
_chemical_formula_sum '[Li4 V8 F28]'
_cell_volume [502.7456]
_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 0.0474 0.3103 0.4840 1
V V1 4 0.2253 0.4970 0.7494 1
V V2 4 0.2742 0.0087 0.2480 1
F F3 4 0.0007 0.0360 0.7503 1
F F4 4 0.0273 0.4615 0.8602 1
F F5 4 0.1967 0.2516 0.1351 1
F F6 4 0.2412 0.2476 0.6314 1
F F7 4 0.2449 0.2482 0.3683 1
F F8 4 0.3152 0.2538 0.8670 1
F F9 4 0.4731 0.0366 0.1355 1
] | 2.668 | 0.098 | 0.5206 | 0.0914 |
MP | Cr3FeO6 | data_[Cr24Fe8O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1882]
_cell_length_b [10.2405]
_cell_length_c [10.3601]
_cell_angle_alpha [84.2047]
_cell_angle_beta [86.9134]
_cell_angle_gamma [87.4285]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr3FeO6]
_chemical_formula_sum '[Cr24 Fe8 O48]'
_cell_volume [967.6491]
_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
[
Cr Cr0 1 0.0832 0.6877 0.4692 1
Cr Cr1 1 0.1516 0.8394 0.9448 1
Cr Cr2 1 0.2173 0.5803 0.2068 1
Cr Cr3 1 0.2295 0.9291 0.5272 1
Cr Cr4 1 0.2526 0.4326 0.5121 1
Cr Cr5 1 0.2639 0.9509 0.2448 1
Cr Cr6 1 0.2723 0.1569 0.7904 1
Cr Cr7 1 0.4220 0.6593 0.9851 1
Cr Cr8 1 0.4553 0.6662 0.4163 1
Cr Cr9 1 0.4900 0.9662 0.6764 1
Cr Cr10 1 0.5037 0.1547 0.3916 1
Cr Cr11 1 0.5700 0.4041 0.2155 1
Cr Cr12 1 0.5818 0.1296 0.1289 1
Cr Cr13 1 0.5894 0.8692 0.2007 1
Cr Cr14 1 0.6366 0.4715 0.7776 1
Cr Cr15 1 0.6774 0.1514 0.7112 1
Cr Cr16 1 0.7109 0.7863 0.5794 1
Cr Cr17 1 0.7551 0.9097 0.9230 1
Cr Cr18 1 0.7877 0.5778 0.3504 1
Cr Cr19 1 0.8387 0.2913 0.2036 1
Cr Cr20 1 0.8903 0.0635 0.4520 1
Cr Cr21 1 0.9188 0.5934 0.7116 1
Cr Cr22 1 0.9540 0.3566 0.5829 1
Cr Cr23 1 0.9701 0.9973 0.1281 1
Fe Fe24 1 0.0327 0.3581 0.8725 1
Fe Fe25 1 0.2194 0.2398 0.3168 1
Fe Fe26 1 0.3099 0.3558 0.0556 1
Fe Fe27 1 0.3707 0.6770 0.6965 1
Fe Fe28 1 0.4625 0.9316 0.9462 1
Fe Fe29 1 0.5831 0.3850 0.5095 1
Fe Fe30 1 0.9377 0.5394 0.0528 1
Fe Fe31 1 0.9954 0.0833 0.7264 1
O O32 1 0.0172 0.5513 0.8735 1
O O33 1 0.0436 0.0150 0.5603 1
O O34 1 0.0742 0.5151 0.5906 1
O O35 1 0.0878 0.2508 0.7186 1
O O36 1 0.1007 0.3132 0.4497 1
O O37 1 0.1327 0.0236 0.8604 1
O O38 1 0.1438 0.8812 0.1223 1
O O39 1 0.1501 0.8612 0.3787 1
O O40 1 0.1576 0.1024 0.1924 1
O O41 1 0.1701 0.4008 0.2066 1
O O42 1 0.1999 0.7516 0.6159 1
O O43 1 0.2095 0.6593 0.0280 1
O O44 1 0.2437 0.2959 0.9007 1
O O45 1 0.2570 0.5899 0.3892 1
O O46 1 0.3033 0.0248 0.6593 1
O O47 1 0.3157 0.0592 0.3898 1
O O48 1 0.3557 0.8077 0.8501 1
O O49 1 0.3854 0.2995 0.4599 1
O O50 1 0.4116 0.7911 0.2675 1
O O51 1 0.4176 0.5144 0.1206 1
O O52 1 0.4177 0.5405 0.5804 1
O O53 1 0.4299 0.2498 0.2125 1
O O54 1 0.4363 0.9934 0.1151 1
O O55 1 0.4530 0.5561 0.8411 1
O O56 1 0.4811 0.8128 0.5756 1
O O57 1 0.4853 0.0879 0.8203 1
O O58 1 0.5617 0.5217 0.3506 1
O O59 1 0.5686 0.0980 0.5671 1
O O60 1 0.5879 0.3230 0.7007 1
O O61 1 0.5972 0.7812 0.0216 1
O O62 1 0.6009 0.0267 0.2919 1
O O63 1 0.6729 0.2788 0.3467 1
O O64 1 0.6737 0.8930 0.7389 1
O O65 1 0.6747 0.7264 0.3935 1
O O66 1 0.6767 0.2905 0.0920 1
O O67 1 0.7089 0.6349 0.7204 1
O O68 1 0.7434 0.9893 0.0893 1
O O69 1 0.7756 0.9412 0.4690 1
O O70 1 0.7850 0.4938 0.1933 1
O O71 1 0.7998 0.4617 0.4912 1
O O72 1 0.8214 0.0795 0.8345 1
O O73 1 0.8483 0.1850 0.5871 1
O O74 1 0.8546 0.4072 0.7542 1
O O75 1 0.9028 0.1139 0.2701 1
O O76 1 0.9166 0.7381 0.5836 1
O O77 1 0.9408 0.8530 0.9901 1
O O78 1 0.9610 0.3356 0.0450 1
O O79 1 0.9793 0.6339 0.3176 1
] | 0.014 | 0.384 | 0.0138 | 0.2478 |
MP | KSnPS4 | data_[K4Sn4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9159]
_cell_length_b [12.2958]
_cell_length_c [11.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSnPS4]
_chemical_formula_sum '[K4 Sn4 P4 S16]'
_cell_volume [762.3233]
_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
[
K K0 4 0.3685 0.6008 0.1296 1
Sn Sn1 4 0.0692 0.1296 0.8852 1
P P2 4 0.0954 0.6602 0.3700 1
S S3 4 0.0748 0.0462 0.3004 1
S S4 4 0.1477 0.2384 0.6438 1
S S5 4 0.2801 0.5778 0.5720 1
S S6 4 0.3298 0.7497 0.8555 1
] | 2.122 | 0.0 | 0.4683 | 0.0 |
MP | Mn2P2O7 | data_[Mn4P4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7154]
_cell_length_b [8.7058]
_cell_length_c [4.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2P2O7]
_chemical_formula_sum '[Mn4 P4 O14]'
_cell_volume [262.5837]
_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 4 0.0000 0.3096 0.5000 1
P P1 4 0.2157 0.0000 0.9083 1
O O2 8 0.2246 0.1468 0.7259 1
O O3 4 0.1276 0.5000 0.7935 1
O O4 2 0.0000 0.0000 0.0000 1
] | 2.295 | 0.0 | 0.486 | 0.0 |
MP | Li4MnO2F3 | data_[Li8Mn2O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4754]
_cell_length_b [3.9430]
_cell_length_c [6.6516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4MnO2F3]
_chemical_formula_sum '[Li8 Mn2 O4 F6]'
_cell_volume [183.6827]
_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 0.1153 0.5000 0.8260 1
Li Li1 2 0.1946 0.0000 0.5826 1
Li Li2 2 0.3061 0.5000 0.3733 1
Li Li3 2 0.4242 0.0000 0.2264 1
Mn Mn4 2 0.4910 0.5000 0.0055 1
O O5 2 0.0019 0.5000 0.9956 1
O O6 2 0.4085 0.5000 0.1896 1
F F7 2 0.0740 0.0000 0.7849 1
F F8 2 0.1945 0.5000 0.6016 1
F F9 2 0.3011 0.0000 0.3941 1
] | 1.381 | 0.096 | 0.3768 | 0.09 |
MP | Ga2HgTe4 | data_[Ga8Hg4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5321]
_cell_length_b [8.8287]
_cell_length_c [14.4397]
_cell_angle_alpha [89.9955]
_cell_angle_beta [79.1158]
_cell_angle_gamma [89.8922]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga2HgTe4]
_chemical_formula_sum '[Ga8 Hg4 Te16]'
_cell_volume [942.9393]
_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
[
Ga Ga0 1 0.2268 0.7411 0.7519 1
Ga Ga1 1 0.4963 0.4957 0.5057 1
Ga Ga2 1 0.5003 0.7522 0.0074 1
Ga Ga3 1 0.5095 0.2453 0.0034 1
Ga Ga4 1 0.7535 0.2359 0.2518 1
Ga Ga5 1 0.7547 0.0135 0.7523 1
Ga Ga6 1 0.7687 0.7664 0.2454 1
Ga Ga7 1 0.9909 0.2553 0.4985 1
Hg Hg8 1 0.2158 0.5071 0.2509 1
Hg Hg9 1 0.5072 0.0034 0.4989 1
Hg Hg10 1 0.7811 0.4808 0.7457 1
Hg Hg11 1 0.9928 0.9958 0.9999 1
Te Te12 1 0.0574 0.7790 0.3152 1
Te Te13 1 0.0690 0.2154 0.3107 1
Te Te14 1 0.0805 0.0160 0.7981 1
Te Te15 1 0.0822 0.4974 0.8286 1
Te Te16 1 0.2917 0.7385 0.5613 1
Te Te17 1 0.2928 0.2616 0.5746 1
Te Te18 1 0.2998 0.4972 0.0460 1
Te Te19 1 0.3192 0.0011 0.0813 1
Te Te20 1 0.5347 0.2405 0.8149 1
Te Te21 1 0.5356 0.9979 0.2985 1
Te Te22 1 0.5566 0.7605 0.8131 1
Te Te23 1 0.5708 0.5000 0.3135 1
Te Te24 1 0.8212 0.7161 0.0587 1
Te Te25 1 0.8245 0.2780 0.0636 1
Te Te26 1 0.8246 0.5178 0.5463 1
Te Te27 1 0.8417 0.9906 0.5637 1
] | 0.469 | 0.035 | 0.1965 | 0.0411 |
MP | MnO2 | data_[Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [17.2465]
_cell_length_b [28.8825]
_cell_length_c [4.1630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [MnO2]
_chemical_formula_sum '[Mn8 O16]'
_cell_volume [2073.6656]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.0000 0.7500 1
O O1 16 0.0752 0.0370 0.7500 1
] | 1.147 | 1.584 | 0.3404 | 0.5841 |
MP | Ti9Fe11O30 | data_[Ti9Fe11O30]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1591]
_cell_length_b [5.5600]
_cell_length_c [21.3120]
_cell_angle_alpha [85.1927]
_cell_angle_beta [89.6856]
_cell_angle_gamma [62.6246]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti9Fe11O30]
_chemical_formula_sum '[Ti9 Fe11 O30]'
_cell_volume [540.5786]
_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
[
Ti Ti0 1 0.0926 0.8061 0.8759 1
Ti Ti1 1 0.1902 0.6150 0.1684 1
Ti Ti2 1 0.2956 0.4075 0.4714 1
Ti Ti3 1 0.3108 0.3864 0.3288 1
Ti Ti4 1 0.3978 0.2010 0.7715 1
Ti Ti5 1 0.7007 0.5921 0.5271 1
Ti Ti6 1 0.7075 0.6069 0.6683 1
Ti Ti7 1 0.8110 0.4160 0.9734 1
Ti Ti8 1 0.9038 0.1798 0.1292 1
Fe Fe9 1 0.0003 0.9959 0.4271 1
Fe Fe10 1 0.0016 0.0013 0.5718 1
Fe Fe11 1 0.1041 0.7899 0.7305 1
Fe Fe12 1 0.2071 0.5748 0.0311 1
Fe Fe13 1 0.4052 0.1953 0.6300 1
Fe Fe14 1 0.4975 0.0009 0.0703 1
Fe Fe15 1 0.5126 0.9970 0.9289 1
Fe Fe16 1 0.5960 0.7975 0.2300 1
Fe Fe17 1 0.6038 0.8051 0.3701 1
Fe Fe18 1 0.7944 0.3974 0.8273 1
Fe Fe19 1 0.8941 0.2082 0.2719 1
O O20 1 0.0440 0.2529 0.4933 1
O O21 1 0.0525 0.6211 0.3859 1
O O22 1 0.0794 0.4982 0.2487 1
O O23 1 0.1448 0.3694 0.1175 1
O O24 1 0.1470 0.9711 0.2084 1
O O25 1 0.1488 0.1124 0.3469 1
O O26 1 0.2052 0.2465 0.9907 1
O O27 1 0.2127 0.8428 0.0930 1
O O28 1 0.2756 0.0897 0.8436 1
O O29 1 0.3307 0.5769 0.8133 1
O O30 1 0.3408 0.6864 0.9451 1
O O31 1 0.3645 0.9669 0.7164 1
O O32 1 0.4475 0.4604 0.6935 1
O O33 1 0.4569 0.6945 0.4561 1
O O34 1 0.4607 0.8128 0.5889 1
O O35 1 0.5402 0.3103 0.5440 1
O O36 1 0.5423 0.1849 0.4131 1
O O37 1 0.5604 0.5450 0.3075 1
O O38 1 0.6121 0.4325 0.1815 1
O O39 1 0.6309 0.0555 0.2912 1
O O40 1 0.6743 0.3041 0.0505 1
O O41 1 0.7587 0.8986 0.1502 1
O O42 1 0.7653 0.7442 0.0079 1
O O43 1 0.8012 0.1693 0.9121 1
O O44 1 0.8032 0.0367 0.7875 1
O O45 1 0.8499 0.8940 0.6530 1
O O46 1 0.8599 0.6385 0.8902 1
O O47 1 0.9519 0.4939 0.7439 1
O O48 1 0.9529 0.7471 0.5079 1
O O49 1 0.9591 0.3692 0.6152 1
] | 1.313 | 0.366 | 0.3667 | 0.2397 |
MP | MgMnO2 | data_[Mg16Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.7584]
_cell_length_b [8.7584]
_cell_length_c [8.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [MgMnO2]
_chemical_formula_sum '[Mg16 Mn16 O32]'
_cell_volume [671.8518]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 16 0.1250 0.1250 0.6250 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1200 0.1200 0.3800 1
] | 2.411 | 0.041 | 0.4972 | 0.0465 |
MP | NaFeF3 | data_[Na4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7987]
_cell_length_b [7.9203]
_cell_length_c [5.5440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaFeF3]
_chemical_formula_sum '[Na4 Fe4 F12]'
_cell_volume [254.6265]
_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 0.0624 0.2500 0.9787 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
F F2 8 0.1939 0.5575 0.1985 1
F F3 4 0.0443 0.7500 0.6210 1
] | 1.801 | 0.0 | 0.4323 | 0.0 |
MP | Sn2BF7 | data_[Sn8B4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0152]
_cell_length_b [5.4584]
_cell_length_c [14.3178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sn2BF7]
_chemical_formula_sum '[Sn8 B4 F28]'
_cell_volume [704.5561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0185 0.2500 0.1893 1
Sn Sn1 4 0.2255 0.7500 0.4448 1
B B2 4 0.1846 0.2500 0.6284 1
F F3 8 0.1035 0.0374 0.6514 1
F F4 8 0.1474 0.5002 0.8612 1
F F5 4 0.1017 0.2500 0.0463 1
F F6 4 0.1772 0.7500 0.1761 1
F F7 4 0.2098 0.2500 0.5298 1
] | 4.371 | 0.0 | 0.6396 | 0.0 |
MP | HfTiO4 | data_[Hf4Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7708]
_cell_length_b [5.6848]
_cell_length_c [10.1751]
_cell_angle_alpha [90.1460]
_cell_angle_beta [90.9409]
_cell_angle_gamma [90.0563]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfTiO4]
_chemical_formula_sum '[Hf4 Ti4 O16]'
_cell_volume [275.9192]
_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 1 0.0017 0.3277 0.1209 1
Hf Hf1 1 0.4987 0.8176 0.6284 1
Hf Hf2 1 0.4991 0.8209 0.1218 1
Hf Hf3 1 0.5014 0.1819 0.3794 1
Ti Ti4 1 0.0022 0.3271 0.6281 1
Ti Ti5 1 0.5020 0.1871 0.8713 1
Ti Ti6 1 0.9965 0.6725 0.3779 1
Ti Ti7 1 0.9998 0.6810 0.8720 1
O O8 1 0.2073 0.6098 0.7142 1
O O9 1 0.2169 0.3896 0.4701 1
O O10 1 0.2248 0.6087 0.2185 1
O O11 1 0.2455 0.3868 0.9544 1
O O12 1 0.2582 0.8841 0.9524 1
O O13 1 0.2665 0.8816 0.4566 1
O O14 1 0.2727 0.1218 0.7095 1
O O15 1 0.2810 0.1067 0.2085 1
O O16 1 0.7103 0.1138 0.0329 1
O O17 1 0.7316 0.8829 0.7969 1
O O18 1 0.7365 0.1146 0.5494 1
O O19 1 0.7427 0.8855 0.2947 1
O O20 1 0.7644 0.3803 0.7875 1
O O21 1 0.7738 0.3969 0.2883 1
O O22 1 0.7781 0.6073 0.5354 1
O O23 1 0.7880 0.6139 0.0310 1
] | 2.87 | 0.038 | 0.5378 | 0.0438 |
MP | NpAgSeO5 | data_[Np4Ag4Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Ag 1.9300 1.6000 1.0867
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 [4.3022]
_cell_length_b [9.7862]
_cell_length_c [12.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NpAgSeO5]
_chemical_formula_sum '[Np4 Ag4 Se4 O20]'
_cell_volume [496.4079]
_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
[
Np Np0 4 0.0061 0.1569 0.2559 1
Ag Ag1 4 0.3839 0.1106 0.5866 1
Se Se2 4 0.3292 0.5879 0.6124 1
O O3 4 0.0447 0.0883 0.8611 1
O O4 4 0.1031 0.7467 0.3848 1
O O5 4 0.1178 0.0676 0.3974 1
O O6 4 0.4677 0.7315 0.6946 1
O O7 4 0.4823 0.0416 0.2102 1
] | 0.03 | 0.055 | 0.0252 | 0.0585 |
MP | TiFeSbO6 | data_[Ti2Fe2Sb2O12]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.7181]
_cell_length_b [4.7181]
_cell_length_c [9.0473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [TiFeSbO6]
_chemical_formula_sum '[Ti2 Fe2 Sb2 O12]'
_cell_volume [201.3981]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.9969 1
Fe Fe1 2 0.0000 0.0000 0.6666 1
Sb Sb2 2 0.0000 0.0000 0.3324 1
O O3 4 0.1902 0.8098 0.1640 1
O O4 4 0.1928 0.8072 0.8365 1
O O5 4 0.1936 0.8064 0.5016 1
] | 1.396 | 0.031 | 0.379 | 0.0374 |
MP | Al2P3H11O13 | data_[Al4P6H22O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7220]
_cell_length_b [10.0494]
_cell_length_c [8.1879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Al2P3H11O13]
_chemical_formula_sum '[Al4 P6 H22 O26]'
_cell_volume [590.1498]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0873 0.4232 0.3683 1
Al Al1 2 0.4361 0.6465 0.9752 1
P P2 2 0.0442 0.6250 0.6510 1
P P3 2 0.2541 0.9196 0.0090 1
P P4 2 0.2813 0.3688 0.0821 1
H H5 2 0.0399 0.1000 0.2270 1
H H6 2 0.1344 0.9490 0.0982 1
H H7 2 0.1498 0.3289 0.9181 1
H H8 2 0.2067 0.6821 0.3780 1
H H9 2 0.2143 0.5985 0.2132 1
H H10 2 0.2370 0.8924 0.4894 1
H H11 2 0.2662 0.0881 0.7613 1
H H12 2 0.3296 0.2293 0.7014 1
H H13 2 0.3724 0.4688 0.6650 1
H H14 2 0.3956 0.8079 0.6234 1
H H15 2 0.4488 0.3895 0.5349 1
O O16 2 0.0105 0.0074 0.4791 1
O O17 2 0.0342 0.2564 0.4412 1
O O18 2 0.1484 0.9479 0.8122 1
O O19 2 0.1632 0.6000 0.3078 1
O O20 2 0.1963 0.3459 0.2218 1
O O21 2 0.2569 0.6277 0.7468 1
O O22 2 0.3037 0.7729 0.0511 1
O O23 2 0.3153 0.5185 0.0692 1
O O24 2 0.3374 0.4048 0.5667 1
O O25 2 0.3432 0.8348 0.4986 1
O O26 2 0.3641 0.1577 0.7892 1
O O27 2 0.4222 0.0134 0.0827 1
O O28 2 0.4561 0.2833 0.1197 1
] | 5.894 | 0.028 | 0.7146 | 0.0345 |
MP | Nb3I8 | data_[Nb18I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7082]
_cell_length_b [7.7082]
_cell_length_c [44.7511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb3I8]
_chemical_formula_sum '[Nb18 I48]'
_cell_volume [2302.6942]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 18 0.0711 0.5356 0.0822 1
I I1 18 0.0031 0.5015 0.2085 1
I I2 18 0.0051 0.5026 0.6186 1
I I3 6 0.0000 0.0000 0.2186 1
I I4 6 0.0000 0.0000 0.3677 1
] | 0.068 | 0.0 | 0.0479 | 0.0 |
MP | La2Fe(SeO)2 | data_[La4Fe2Se4O4]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5900]
_cell_length_b [3.9959]
_cell_length_c [7.2212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Fe(SeO)2]
_chemical_formula_sum '[La4 Fe2 Se4 O4]'
_cell_volume [285.5408]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1931 0.0000 0.7443 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.0574 0.5000 0.3161 1
O O3 4 0.1959 0.0000 0.0811 1
] | 1.141 | 0.038 | 0.3394 | 0.0438 |
MP | Rb2SO4 | data_[Rb8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9761]
_cell_length_b [6.0783]
_cell_length_c [10.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2SO4]
_chemical_formula_sum '[Rb8 S4 O16]'
_cell_volume [516.5464]
_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 0.0085 0.7500 0.2998 1
Rb Rb1 4 0.1739 0.2500 0.0884 1
S S2 4 0.2352 0.2500 0.4181 1
O O3 8 0.2000 0.5486 0.8529 1
O O4 4 0.0484 0.2500 0.4160 1
O O5 4 0.2018 0.7500 0.0511 1
] | 4.994 | 0.0 | 0.6728 | 0.0 |
MP | Dy(ZnP)3 | data_[Dy2Zn6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0071]
_cell_length_b [4.0071]
_cell_length_c [19.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Dy(ZnP)3]
_chemical_formula_sum '[Dy2 Zn6 P6]'
_cell_volume [275.8797]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.3333 0.6667 0.1283 1
Zn Zn2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.5837 1
P P4 2 0.3333 0.6667 0.2500 1
] | 0.28 | 0.0 | 0.1379 | 0.0 |
MP | Li4V3CrO8 | data_[Li12V9Cr3O24]
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 [R-3m]
_cell_length_a [5.9918]
_cell_length_b [5.9918]
_cell_length_c [14.5958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4V3CrO8]
_chemical_formula_sum '[Li12 V9 Cr3 O24]'
_cell_volume [453.8057]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
V V2 9 0.0000 0.5000 0.0000 1
Cr Cr3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0030 0.5015 0.7423 1
O O5 6 0.0000 0.0000 0.2576 1
] | 1.494 | 0.023 | 0.3928 | 0.0295 |
MP | Ba4NaAuO8 | data_[Ba8Na2Au2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.8415]
_cell_length_b [5.8415]
_cell_length_c [14.8178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba4NaAuO8]
_chemical_formula_sum '[Ba8 Na2 Au2 O16]'
_cell_volume [505.6276]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.5000 0.1261 1
Na Na1 2 0.0000 0.0000 0.5000 1
Au Au2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2410 0.2410 0.0000 1
O O4 4 0.0000 0.0000 0.2232 1
O O5 4 0.0000 0.0000 0.3272 1
] | 1.098 | 0.187 | 0.3321 | 0.1485 |
MP | Li4P2O7 | data_[Li8P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2605]
_cell_length_b [7.2155]
_cell_length_c [8.6620]
_cell_angle_alpha [77.3274]
_cell_angle_beta [89.9802]
_cell_angle_gamma [68.8835]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4P2O7]
_chemical_formula_sum '[Li8 P4 O14]'
_cell_volume [298.1165]
_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 0.0278 0.3277 0.7913 1
Li Li1 2 0.0570 0.2419 0.4508 1
Li Li2 2 0.2555 0.8550 0.0120 1
Li Li3 2 0.3957 0.5887 0.7517 1
P P4 2 0.2157 0.2208 0.1545 1
P P5 2 0.4260 0.7867 0.3680 1
O O6 2 0.0061 0.6057 0.7907 1
O O7 2 0.1171 0.1514 0.0180 1
O O8 2 0.2669 0.0376 0.3161 1
O O9 2 0.2674 0.2566 0.6235 1
O O10 2 0.3148 0.7322 0.5262 1
O O11 2 0.3382 0.7024 0.2365 1
O O12 2 0.4801 0.2582 0.1257 1
] | 5.611 | 0.0 | 0.7021 | 0.0 |
MP | ZnH16C6(N3O5)2 | data_[Zn4H64C24N24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4655]
_cell_length_b [10.1572]
_cell_length_c [11.3419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH16C6(N3O5)2]
_chemical_formula_sum '[Zn4 H64 C24 N24 O40]'
_cell_volume [1498.2364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.3287 0.7500 1
H H1 8 0.1064 0.2139 0.5617 1
H H2 8 0.1119 0.0484 0.5254 1
H H3 8 0.1174 0.3778 0.4157 1
H H4 8 0.1232 0.0156 0.8407 1
H H5 8 0.1341 0.4375 0.6681 1
H H6 8 0.1436 0.3252 0.2871 1
H H7 8 0.1487 0.1034 0.2438 1
H H8 8 0.1971 0.3280 0.7716 1
C C9 8 0.1198 0.3672 0.0261 1
C C10 8 0.1233 0.1757 0.3953 1
C C11 8 0.1255 0.2165 0.0029 1
N N12 8 0.0976 0.1435 0.4926 1
N N13 8 0.1331 0.3012 0.3684 1
N N14 8 0.1385 0.0798 0.3251 1
O O15 8 0.0797 0.1780 0.8837 1
O O16 8 0.0811 0.4393 0.9235 1
O O17 8 0.1286 0.3450 0.6980 1
O O18 8 0.1531 0.4071 0.1425 1
O O19 8 0.1736 0.1419 0.0992 1
] | 3.341 | 0.04 | 0.574 | 0.0456 |
MP | KBiF4 | data_[K16Bi16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.8451]
_cell_length_b [11.8451]
_cell_length_c [11.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [KBiF4]
_chemical_formula_sum '[K16 Bi16 F64]'
_cell_volume [1661.9399]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1250 0.1250 0.1250 1
Bi Bi1 16 0.1250 0.1250 0.6250 1
F F2 48 0.0000 0.0000 0.2818 1
F F3 8 0.0000 0.0000 0.0000 1
F F4 8 0.0000 0.0000 0.5000 1
] | 3.232 | 0.041 | 0.566 | 0.0465 |
MP | SmBi2ClO4 | data_[Sm1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9371]
_cell_length_b [3.9371]
_cell_length_c [9.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmBi2ClO4]
_chemical_formula_sum '[Sm1 Bi2 Cl1 O4]'
_cell_volume [141.1247]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2802 1
Cl Cl2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1584 1
] | 1.218 | 0.0 | 0.3519 | 0.0 |
MP | Sm2B4O9 | data_[Sm40B80O180]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.7081]
_cell_length_b [4.4844]
_cell_length_c [25.1604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm2B4O9]
_chemical_formula_sum '[Sm40 B80 O180]'
_cell_volume [2857.5599]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0113 0.3305 0.1783 1
Sm Sm1 8 0.0635 0.1984 0.5706 1
Sm Sm2 8 0.1419 0.3222 0.2917 1
Sm Sm3 8 0.1544 0.2337 0.4595 1
Sm Sm4 8 0.2163 0.2063 0.6304 1
B B5 8 0.0305 0.1842 0.4340 1
B B6 8 0.0512 0.1741 0.7747 1
B B7 8 0.0724 0.3037 0.9689 1
B B8 8 0.0930 0.1297 0.8761 1
B B9 8 0.0995 0.1732 0.6913 1
B B10 8 0.1460 0.3101 0.1623 1
B B11 8 0.1485 0.2833 0.0582 1
B B12 8 0.1962 0.1648 0.8662 1
B B13 8 0.2412 0.2733 0.0385 1
B B14 8 0.2479 0.3269 0.2181 1
O O15 8 0.0208 0.3053 0.0849 1
O O16 8 0.0273 0.1181 0.9568 1
O O17 8 0.0475 0.1784 0.6597 1
O O18 8 0.0510 0.1428 0.2737 1
O O19 8 0.0635 0.1439 0.3889 1
O O20 8 0.0641 0.3812 0.4779 1
O O21 8 0.0645 0.3123 0.8305 1
O O22 8 0.0947 0.2863 0.7458 1
O O23 8 0.1080 0.1517 0.0156 1
O O24 8 0.1084 0.3004 0.9263 1
O O25 8 0.1188 0.1482 0.1998 1
O O26 8 0.1299 0.1787 0.1087 1
O O27 8 0.1344 0.3632 0.6643 1
O O28 8 0.1423 0.0106 0.8637 1
O O29 8 0.1532 0.4024 0.5558 1
O O30 8 0.1966 0.4742 0.8675 1
O O31 8 0.1993 0.1199 0.0557 1
O O32 8 0.2030 0.2675 0.1728 1
O O33 8 0.2119 0.0303 0.8138 1
O O34 8 0.2233 0.4350 0.9867 1
O O35 8 0.2281 0.0280 0.9186 1
O O36 8 0.2305 0.4641 0.7580 1
O O37 4 0.0000 0.3135 0.7500 1
] | 5.379 | 0.025 | 0.6915 | 0.0315 |
MP | RbLiH4S2(NO3)2 | data_[Rb4Li4H16S8N8O24]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9475]
_cell_length_b [9.9780]
_cell_length_c [10.9544]
_cell_angle_alpha [108.9311]
_cell_angle_beta [93.6829]
_cell_angle_gamma [98.1455]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbLiH4S2(NO3)2]
_chemical_formula_sum '[Rb4 Li4 H16 S8 N8 O24]'
_cell_volume [807.7484]
_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 2 0.2232 0.9046 0.3398 1
Rb Rb1 2 0.2407 0.8979 0.8549 1
Li Li2 2 0.1101 0.2764 0.9476 1
Li Li3 2 0.1157 0.2897 0.4573 1
H H4 2 0.0266 0.5257 0.8253 1
H H5 2 0.2237 0.5082 0.7833 1
H H6 2 0.3092 0.4161 0.2483 1
H H7 2 0.4427 0.8132 0.5647 1
H H8 2 0.4513 0.3435 0.1503 1
H H9 2 0.4571 0.3379 0.8268 1
H H10 2 0.4651 0.3436 0.6737 1
H H11 2 0.4980 0.6800 0.6126 1
S S12 2 0.2337 0.6092 0.9967 1
S S13 2 0.2406 0.6190 0.4911 1
S S14 2 0.2537 0.1745 0.1732 1
S S15 2 0.2680 0.1658 0.6773 1
N N16 2 0.1528 0.5747 0.8434 1
N N17 2 0.3808 0.3345 0.2241 1
N N18 2 0.3865 0.3288 0.7412 1
N N19 2 0.4429 0.7046 0.5359 1
O O20 2 0.1306 0.7137 0.5682 1
O O21 2 0.1318 0.7104 0.0750 1
O O22 2 0.1357 0.1604 0.0579 1
O O23 2 0.1572 0.1713 0.2828 1
O O24 2 0.1633 0.1505 0.7799 1
O O25 2 0.1638 0.1704 0.5629 1
O O26 2 0.2075 0.5986 0.3518 1
O O27 2 0.2202 0.4766 0.0301 1
O O28 2 0.2381 0.4848 0.5191 1
O O29 2 0.3690 0.0693 0.1436 1
O O30 2 0.3766 0.0548 0.6401 1
O O31 2 0.4123 0.6758 0.0027 1
] | 5.373 | 0.065 | 0.6912 | 0.0667 |
MP | MgCdS2 | data_[Mg1Cd1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8077]
_cell_length_b [3.8077]
_cell_length_c [5.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgCdS2]
_chemical_formula_sum '[Mg1 Cd1 S2]'
_cell_volume [78.0841]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
S S2 1 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.0000 1
] | 0.826 | 0.097 | 0.2813 | 0.0907 |
MP | Mo3Cl7O4 | data_[Mo24Cl56O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6784]
_cell_length_b [9.8395]
_cell_length_c [19.9584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mo3Cl7O4]
_chemical_formula_sum '[Mo24 Cl56 O32]'
_cell_volume [3444.5894]
_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
[
Mo Mo0 8 0.0858 0.2671 0.4852 1
Mo Mo1 8 0.2447 0.0404 0.4489 1
Mo Mo2 8 0.2461 0.3462 0.4000 1
Cl Cl3 8 0.0413 0.2652 0.0881 1
Cl Cl4 8 0.1408 0.1675 0.3740 1
Cl Cl5 8 0.1479 0.4951 0.4520 1
Cl Cl6 8 0.1567 0.0003 0.0367 1
Cl Cl7 8 0.1683 0.3450 0.6239 1
Cl Cl8 8 0.2351 0.4518 0.2948 1
Cl Cl9 8 0.2451 0.1747 0.8983 1
O O10 8 0.0192 0.2430 0.5398 1
O O11 8 0.0413 0.1605 0.8329 1
O O12 8 0.0489 0.2738 0.1671 1
O O13 8 0.0708 0.2595 0.8087 1
] | 0.395 | 0.934 | 0.1751 | 0.4365 |
MP | KFeP4(H2O7)2 | data_[K1Fe1P4H4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
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 [5.1205]
_cell_length_b [7.6737]
_cell_length_c [7.9981]
_cell_angle_alpha [81.0753]
_cell_angle_beta [82.3267]
_cell_angle_gamma [72.9092]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KFeP4(H2O7)2]
_chemical_formula_sum '[K1 Fe1 P4 H4 O14]'
_cell_volume [295.4672]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.0000 0.5000 0.0000 1
P P2 2 0.3161 0.2310 0.3190 1
P P3 2 0.4039 0.6022 0.2318 1
H H4 2 0.1057 0.7762 0.4180 1
H H5 2 0.3168 0.9993 0.6167 1
O O6 2 0.1695 0.2688 0.1583 1
O O7 2 0.1739 0.1606 0.4825 1
O O8 2 0.2341 0.6335 0.0809 1
O O9 2 0.2891 0.7624 0.3437 1
O O10 2 0.2946 0.4135 0.8140 1
O O11 2 0.3653 0.4214 0.3531 1
O O12 2 0.3902 0.9043 0.7167 1
] | 3.079 | 0.0 | 0.5544 | 0.0 |
MP | Li3BrO | data_[Li3Br1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0059]
_cell_length_b [4.0059]
_cell_length_c [4.0059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Li3BrO]
_chemical_formula_sum '[Li3 Br1 O1]'
_cell_volume [64.2820]
_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 3 0.0000 0.0000 0.5000 1
Br Br1 1 0.5000 0.5000 0.5000 1
O O2 1 0.0000 0.0000 0.0000 1
] | 4.278 | 0.037 | 0.6343 | 0.0429 |
MP | SiO2 | data_[Si24O48]
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 [Pm-3n]
_cell_length_a [10.7955]
_cell_length_b [10.7955]
_cell_length_c [10.7955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1258.1349]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.1370 0.3630 0.2500 1
O O1 24 0.0000 0.3517 0.1850 1
O O2 24 0.1499 0.2500 0.3501 1
] | 5.721 | 0.071 | 0.707 | 0.0714 |
MP | C3N2 | data_[C12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0915]
_cell_length_b [5.0915]
_cell_length_c [5.0915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [C3N2]
_chemical_formula_sum '[C12 N8]'
_cell_volume [131.9866]
_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
[
C C0 12 0.1560 0.1560 0.5000 1
N N1 8 0.2571 0.2571 0.2571 1
] | 3.255 | 0.266 | 0.5677 | 0.1917 |
MP | ZnCr4CdSe8 | data_[Zn4Cr16Cd4Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.7581]
_cell_length_b [10.7581]
_cell_length_c [10.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnCr4CdSe8]
_chemical_formula_sum '[Zn4 Cr16 Cd4 Se32]'
_cell_volume [1245.1079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1251 0.1251 0.8749 1
Cd Cd2 4 0.2500 0.2500 0.2500 1
Se Se3 16 0.1094 0.1094 0.1094 1
Se Se4 16 0.1358 0.1358 0.6358 1
] | 0.53 | 0.006 | 0.213 | 0.0101 |
MP | CuTe2Cl | data_[Cu4Te8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2419]
_cell_length_b [5.1622]
_cell_length_c [12.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTe2Cl]
_chemical_formula_sum '[Cu4 Te8 Cl4]'
_cell_volume [471.6650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1699 0.6390 0.2479 1
Te Te1 4 0.2705 0.5225 0.6408 1
Te Te2 4 0.4148 0.2031 0.8550 1
Cl Cl3 4 0.0849 0.6119 0.8726 1
] | 0.597 | 0.0 | 0.23 | 0.0 |
MP | Ta2Fe(NF2)6 | data_[Ta8Fe4N24F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.6742]
_cell_length_b [12.6742]
_cell_length_c [12.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ta2Fe(NF2)6]
_chemical_formula_sum '[Ta8 Fe4 N24 F48]'
_cell_volume [2035.9332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.2500 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
N N2 24 0.0000 0.0000 0.3412 1
F F3 48 0.0987 0.2500 0.2500 1
] | 0.013 | 1.628 | 0.013 | 0.5924 |
MP | CsFeF3 | data_[Cs6Fe6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3009]
_cell_length_b [6.3009]
_cell_length_c [14.8475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsFeF3]
_chemical_formula_sum '[Cs6 Fe6 F18]'
_cell_volume [510.4873]
_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
[
Cs Cs0 4 0.3333 0.6667 0.0954 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Fe Fe2 4 0.3333 0.6667 0.6530 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
F F4 12 0.1660 0.3319 0.5789 1
F F5 6 0.0442 0.5221 0.7500 1
] | 3.425 | 0.007 | 0.5799 | 0.0115 |
MP | ErBi2BrO4 | data_[Er1Bi2Br1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8987]
_cell_length_b [3.8987]
_cell_length_c [9.2870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ErBi2BrO4]
_chemical_formula_sum '[Er1 Bi2 Br1 O4]'
_cell_volume [141.1609]
_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
[
Er Er0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2685 1
Br Br2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1470 1
] | 1.357 | 0.0 | 0.3733 | 0.0 |
MP | LiTiRhO4 | data_[Li4Ti4Rh4O16]
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
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9604]
_cell_length_b [6.1680]
_cell_length_c [8.3373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiTiRhO4]
_chemical_formula_sum '[Li4 Ti4 Rh4 O16]'
_cell_volume [306.5122]
_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 0.2500 0.3711 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0334 0.7513 1
O O4 8 0.2320 0.2500 0.9870 1
] | 1.078 | 0.001 | 0.3287 | 0.0024 |
MP | NaFeO2 | data_[Na3Fe3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0552]
_cell_length_b [3.0552]
_cell_length_c [16.2155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaFeO2]
_chemical_formula_sum '[Na3 Fe3 O6]'
_cell_volume [131.0829]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Fe Fe1 3 -0.0000 -0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2664 1
] | 1.992 | 0.0 | 0.4543 | 0.0 |
MP | CaBiO3 | data_[Ca4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8065]
_cell_length_b [6.0644]
_cell_length_c [10.2227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBiO3]
_chemical_formula_sum '[Ca4 Bi4 O12]'
_cell_volume [296.3693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2631 0.0592 0.2493 1
Bi Bi1 2 0.0000 0.0000 0.5000 1
Bi Bi2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1048 0.0662 0.7376 1
O O4 4 0.2405 0.6991 0.5705 1
O O5 4 0.3708 0.1794 0.5678 1
] | 0.665 | 0.0 | 0.2463 | 0.0 |
MP | Mg(InTe2)2 | data_[Mg2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.3393]
_cell_length_b [6.3393]
_cell_length_c [12.7216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Mg(InTe2)2]
_chemical_formula_sum '[Mg2 In4 Te8]'
_cell_volume [511.2372]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.5000 0.2500 1
Te Te2 8 0.2266 0.7734 0.6118 1
] | 1.045 | 0.005 | 0.3229 | 0.0088 |
MP | Ca3CdO4 | data_[Ca6Cd2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.7907]
_cell_length_b [9.6376]
_cell_length_c [3.4227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca3CdO4]
_chemical_formula_sum '[Ca6 Cd2 O8]'
_cell_volume [224.0049]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.5000 1
Ca Ca1 2 0.0000 0.5000 0.0000 1
Cd Cd2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.2532 0.0000 1
O O4 4 0.2456 0.5000 0.5000 1
] | 2.52 | 0.0 | 0.5074 | 0.0 |
MP | Pr6Mg(GeS7)2 | data_[Pr6Mg1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2950]
_cell_length_b [10.2950]
_cell_length_c [5.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Pr6Mg(GeS7)2]
_chemical_formula_sum '[Pr6 Mg1 Ge2 S14]'
_cell_volume [536.4049]
_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
[
Pr Pr0 3 0.1292 0.7704 0.2458 1
Pr Pr1 3 0.3563 0.1288 0.7493 1
Mg Mg2 1 0.0000 0.0000 0.4671 1
Ge Ge3 1 0.3333 0.6667 0.8295 1
Ge Ge4 1 0.6667 0.3333 0.3341 1
S S5 3 0.0907 0.8442 0.7115 1
S S6 3 0.1052 0.5194 0.9823 1
S S7 3 0.2477 0.0888 0.2354 1
S S8 3 0.5207 0.4153 0.4861 1
S S9 1 0.3333 0.6667 0.4542 1
S S10 1 0.6667 0.3333 0.9563 1
] | 2.022 | 0.0 | 0.4576 | 0.0 |
MP | RbTmO2 | data_[Rb3Tm3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4512]
_cell_length_b [3.4512]
_cell_length_c [19.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbTmO2]
_chemical_formula_sum '[Rb3 Tm3 O6]'
_cell_volume [202.3303]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Tm Tm1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2243 1
] | 3.664 | 0.0 | 0.5963 | 0.0 |
MP | TiSiPd | data_[Ti4Si4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8823]
_cell_length_b [5.8823]
_cell_length_c [5.8823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiSiPd]
_chemical_formula_sum '[Ti4 Si4 Pd4]'
_cell_volume [203.5409]
_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 0.0000 0.5000 1
Si Si1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.2500 1
] | 0.409 | 0.197 | 0.1793 | 0.1543 |
MP | CaRuN2 | data_[Ca16Ru16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4879]
_cell_length_b [10.7923]
_cell_length_c [15.4492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaRuN2]
_chemical_formula_sum '[Ca16 Ru16 N32]'
_cell_volume [915.0144]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0886 0.7163 0.6909 1
Ca Ca1 8 0.2227 0.0074 0.0676 1
Ru Ru2 8 0.1238 0.7220 0.9370 1
Ru Ru3 8 0.2219 0.0184 0.3084 1
N N4 8 0.1124 0.0454 0.7080 1
N N5 8 0.2031 0.6886 0.3318 1
N N6 8 0.2123 0.0625 0.9186 1
N N7 8 0.2209 0.2284 0.5449 1
] | 0.054 | 0.156 | 0.04 | 0.1299 |
MP | Ba8Sr(BN2)6 | data_[Ba8Sr1B6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [8.0478]
_cell_length_b [8.0478]
_cell_length_c [8.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ba8Sr(BN2)6]
_chemical_formula_sum '[Ba8 Sr1 B6 N12]'
_cell_volume [521.2337]
_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 8 0.2620 0.2620 0.2620 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
B B2 3 0.0000 0.0000 0.5000 1
B B3 3 0.0000 0.5000 0.5000 1
N N4 6 0.0000 0.0000 0.3311 1
N N5 6 0.1676 0.5000 0.5000 1
] | 2.038 | 0.004 | 0.4593 | 0.0073 |
MP | Ca2Sn | data_[Ca8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5713]
_cell_length_b [7.5713]
_cell_length_c [7.5713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2Sn]
_chemical_formula_sum '[Ca8 Sn4]'
_cell_volume [434.0278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
] | 0.435 | 0.011 | 0.1869 | 0.0164 |
MP | ZrSe2 | data_[Zr1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8047]
_cell_length_b [3.8047]
_cell_length_c [6.6869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrSe2]
_chemical_formula_sum '[Zr1 Se2]'
_cell_volume [83.8288]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2382 1
] | 0.33 | 0.0 | 0.1547 | 0.0 |
MP | CsAgBr2 | data_[Cs4Ag4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6661]
_cell_length_b [20.3446]
_cell_length_c [6.0444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsAgBr2]
_chemical_formula_sum '[Cs4 Ag4 Br8]'
_cell_volume [573.8010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4154 0.7500 1
Ag Ag1 4 0.0000 0.2009 0.7500 1
Br Br2 4 0.0000 0.0693 0.7500 1
Br Br3 4 0.0000 0.2253 0.2500 1
] | 2.057 | 0.021 | 0.4614 | 0.0275 |
MP | BP3(PbO4)3 | data_[B8P24Pb24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0933]
_cell_length_b [21.8928]
_cell_length_c [14.2359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BP3(PbO4)3]
_chemical_formula_sum '[B8 P24 Pb24 O96]'
_cell_volume [2210.7277]
_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
[
B B0 8 0.2148 0.1656 0.5051 1
P P1 8 0.0150 0.7400 0.5879 1
P P2 8 0.0361 0.0812 0.6207 1
P P3 8 0.1167 0.5915 0.3692 1
Pb Pb4 8 0.0087 0.7463 0.8182 1
Pb Pb5 8 0.0793 0.0576 0.8626 1
Pb Pb6 8 0.1511 0.5765 0.1274 1
O O7 8 0.0248 0.6413 0.3084 1
O O8 8 0.0287 0.0605 0.0652 1
O O9 8 0.0697 0.5953 0.7870 1
O O10 8 0.0742 0.2142 0.4837 1
O O11 8 0.0925 0.6906 0.5163 1
O O12 8 0.1127 0.5684 0.9562 1
O O13 8 0.1328 0.2127 0.8456 1
O O14 8 0.1519 0.1419 0.5962 1
O O15 8 0.1733 0.7303 0.1454 1
O O16 8 0.1852 0.0305 0.6305 1
O O17 8 0.2123 0.5416 0.3079 1
O O18 8 0.2150 0.1198 0.4303 1
] | 3.963 | 0.001 | 0.6155 | 0.0024 |
MP | K6Cu(SiO4)2 | data_[K6Cu1Si2O8]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2823]
_cell_length_b [6.7515]
_cell_length_c [7.6147]
_cell_angle_alpha [83.4620]
_cell_angle_beta [87.6566]
_cell_angle_gamma [69.8529]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K6Cu(SiO4)2]
_chemical_formula_sum '[K6 Cu1 Si2 O8]'
_cell_volume [301.2421]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2005 0.6957 0.0245 1
K K1 2 0.2750 0.8142 0.5590 1
K K2 2 0.3466 0.1725 0.8326 1
Si Si3 2 0.2194 0.2404 0.2681 1
Cu Cu4 1 0.0000 0.5000 0.5000 1
O O5 2 0.0164 0.5416 0.7534 1
O O6 2 0.1678 0.0326 0.2150 1
O O7 2 0.2560 0.2304 0.4880 1
O O8 2 0.4358 0.2746 0.1578 1
] | 0.521 | 0.0 | 0.2106 | 0.0 |
MP | SbXeOF9 | data_[Sb4Xe4O4F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8897]
_cell_length_b [10.0212]
_cell_length_c [10.4864]
_cell_angle_alpha [109.5943]
_cell_angle_beta [93.4204]
_cell_angle_gamma [103.7601]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbXeOF9]
_chemical_formula_sum '[Sb4 Xe4 O4 F36]'
_cell_volume [844.8392]
_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
[
Sb Sb0 2 0.0760 0.2448 0.7445 1
Sb Sb1 2 0.4450 0.7772 0.5898 1
Xe Xe2 2 0.0767 0.2061 0.2772 1
Xe Xe3 2 0.4551 0.7800 0.1332 1
O O4 2 0.0990 0.8543 0.8489 1
O O5 2 0.2888 0.7962 0.0351 1
F F6 2 0.0174 0.3848 0.3902 1
F F7 2 0.0328 0.0276 0.6757 1
F F8 2 0.0779 0.2404 0.9242 1
F F9 2 0.0870 0.2315 0.5589 1
F F10 2 0.1294 0.4531 0.8084 1
F F11 2 0.1435 0.7785 0.2818 1
F F12 2 0.1761 0.0637 0.1524 1
F F13 2 0.2156 0.3497 0.2134 1
F F14 2 0.2590 0.8406 0.5962 1
F F15 2 0.2994 0.2502 0.7581 1
F F16 2 0.3348 0.5911 0.1488 1
F F17 2 0.3429 0.5765 0.4900 1
F F18 2 0.3483 0.2605 0.4117 1
F F19 2 0.3864 0.0666 0.9080 1
F F20 2 0.4347 0.7515 0.7606 1
F F21 2 0.4370 0.0139 0.3078 1
F F22 2 0.4712 0.3563 0.0202 1
F F23 2 0.4777 0.8144 0.4245 1
] | 2.2 | 0.097 | 0.4764 | 0.0907 |
MP | Ba2Cu(PO4)2 | data_[Ba4Cu2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3299]
_cell_length_b [5.1980]
_cell_length_c [7.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Cu(PO4)2]
_chemical_formula_sum '[Ba4 Cu2 P4 O16]'
_cell_volume [432.5635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1732 0.0000 0.2149 1
Cu Cu1 2 0.0000 0.5000 0.5000 1
P P2 4 0.1329 0.0000 0.7024 1
O O3 8 0.1222 0.2438 0.5644 1
O O4 4 0.0471 0.0000 0.8247 1
O O5 4 0.2452 0.5000 0.1598 1
] | 0.258 | 0.0 | 0.1301 | 0.0 |
MP | Mg4SiGe | data_[Mg4Si1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5244]
_cell_length_b [4.5244]
_cell_length_c [6.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg4SiGe]
_chemical_formula_sum '[Mg4 Si1 Ge1]'
_cell_volume [130.7374]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.5000 0.2507 1
Si Si1 1 0.5000 0.5000 0.5000 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
] | 0.493 | 0.001 | 0.2031 | 0.0024 |
MP | Co6C13(SeO6)2 | data_[Co24C52Se8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.2540]
_cell_length_b [9.3974]
_cell_length_c [16.2129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Co6C13(SeO6)2]
_chemical_formula_sum '[Co24 C52 Se8 O48]'
_cell_volume [2247.9415]
_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
[
Co Co0 4 0.2511 0.1225 0.5009 1
Co Co1 4 0.2816 0.3677 0.4728 1
Co Co2 4 0.3536 0.1538 0.6762 1
Co Co3 4 0.3804 0.1759 0.4674 1
Co Co4 4 0.3852 0.4000 0.6478 1
Co Co5 4 0.4828 0.2111 0.6430 1
C C6 4 0.0378 0.4551 0.1679 1
C C7 4 0.0710 0.1973 0.1301 1
C C8 4 0.1480 0.1475 0.5119 1
C C9 4 0.1843 0.5445 0.9696 1
Se Se10 4 0.2339 0.1992 0.3593 1
C C11 4 0.2496 0.0653 0.9966 1
C C12 4 0.2702 0.1772 0.7170 1
C C13 4 0.3039 0.4958 0.6726 1
C C14 4 0.3275 0.4923 0.9332 1
C C15 4 0.3557 0.2378 0.5679 1
C C16 4 0.3726 0.0277 0.2013 1
C C17 4 0.4163 0.0032 0.4626 1
C C18 4 0.4490 0.4516 0.1405 1
C C19 4 0.4496 0.2730 0.4255 1
Se Se20 4 0.4765 0.2817 0.7758 1
O O21 4 0.0765 0.4380 0.6874 1
O O22 4 0.0824 0.8382 0.0217 1
O O23 4 0.1187 0.4861 0.9637 1
O O24 4 0.1281 0.1326 0.1216 1
O O25 4 0.2184 0.1899 0.7484 1
O O26 4 0.2489 0.1888 0.9943 1
O O27 4 0.2525 0.4395 0.1902 1
O O28 4 0.3569 0.4000 0.9064 1
O O29 4 0.3869 0.1484 0.2206 1
O O30 4 0.4381 0.1137 0.9603 1
O O31 4 0.4934 0.3513 0.1435 1
O O32 4 0.4942 0.3315 0.3959 1
] | 1.575 | 0.481 | 0.4038 | 0.2883 |
MP | TmCuS2 | data_[Tm4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2627]
_cell_length_b [3.9167]
_cell_length_c [6.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmCuS2]
_chemical_formula_sum '[Tm4 Cu4 S8]'
_cell_volume [323.1768]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.1334 0.2500 0.5021 1
Cu Cu1 4 0.0455 0.7500 0.8768 1
S S2 4 0.0404 0.7500 0.2567 1
S S3 4 0.2061 0.7500 0.7376 1
] | 1.658 | 0.0 | 0.4146 | 0.0 |
MP | DyClO | data_[Dy2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.7939]
_cell_length_b [4.1908]
_cell_length_c [9.4715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [DyClO]
_chemical_formula_sum '[Dy2 Cl2 O2]'
_cell_volume [150.5940]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.5000 0.8874 1
Cl Cl1 2 0.0000 0.0000 0.3139 1
O O2 2 0.0000 0.0000 0.9734 1
] | 5.195 | 0.049 | 0.6827 | 0.0535 |
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