Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
|---|---|---|
agm006083959
|
Au7Pd4Tm
|
data_[Tm1Pd4Au7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8456]
_cell_length_b [6.4713]
_cell_length_c [6.5528]
_cell_angle_alpha [72.5113]
_cell_angle_beta [63.6134]
_cell_angle_gamma [76.9792]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TmPd4Au7]
_chemical_formula_sum '[Tm1 Pd4 Au7]'
_cell_volume [210.5663]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Pd Pd1 2 0.1645 0.6736 0.3333 1
Pd Pd2 2 0.4142 0.6659 0.8348 1
Au Au3 2 0.0883 0.3435 0.1700 1
Au Au4 2 0.2523 0.9992 0.4978 1
Au Au5 2 0.3347 0.3367 0.6636 1
Au Au6 1 0.5000 0.0000 0.0000 1
]
|
agm005533729
|
N4Pa3
|
data_[Pa6N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8793]
_cell_length_b [3.5284]
_cell_length_c [6.0424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa3N4]
_chemical_formula_sum '[Pa6 N8]'
_cell_volume [223.1909]
_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
[
Pa Pa0 4 0.1949 0.5000 0.6974 1
Pa Pa1 2 0.0000 0.0000 0.0000 1
N N2 4 0.1373 0.0000 0.4248 1
N N3 4 0.1488 0.5000 0.0253 1
]
|
agm004921862
|
GeLa2NiPd6
|
data_[La4Ni2Ge2Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9530]
_cell_length_b [5.4649]
_cell_length_c [8.4731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2NiGePd6]
_chemical_formula_sum '[La4 Ni2 Ge2 Pd12]'
_cell_volume [399.6322]
_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 0.2357 0.5000 0.7077 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.5000 0.0000 1
Pd Pd3 8 0.0130 0.2456 0.2571 1
Pd Pd4 4 0.2477 0.0000 0.9001 1
]
|
oqmd-5659036
|
LuNiPu
|
data_[Lu4Pu4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pu 1.2800 1.7500 0.9675
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3698]
_cell_length_b [6.3698]
_cell_length_c [6.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LuPuNi]
_chemical_formula_sum '[Lu4 Pu4 Ni4]'
_cell_volume [258.4505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
Pu Pu1 4 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
]
|
mp-694056
|
Al6BaMg2O30Si9
|
data_[Ba2Mg4Al12Si18O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2356]
_cell_length_b [10.2948]
_cell_length_c [14.4906]
_cell_angle_alpha [89.5131]
_cell_angle_beta [89.3671]
_cell_angle_gamma [60.2891]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaMg2Al6(Si3O10)3]
_chemical_formula_sum '[Ba2 Mg4 Al12 Si18 O60]'
_cell_volume [1326.1130]
_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 1 0.0075 0.0029 0.2536 1
Ba Ba1 1 0.9908 0.0091 0.7571 1
Mg Mg2 1 0.3263 0.3380 0.7513 1
Mg Mg3 1 0.3271 0.3314 0.2515 1
Mg Mg4 1 0.6710 0.6660 0.2508 1
Mg Mg5 1 0.6714 0.6622 0.7516 1
Al Al6 1 0.0075 0.4978 0.7521 1
Al Al7 1 0.1039 0.6531 0.8911 1
Al Al8 1 0.1057 0.2393 0.3885 1
Al Al9 1 0.1073 0.2423 0.6098 1
Al Al10 1 0.2512 0.1067 0.1090 1
Al Al11 1 0.4909 0.5060 0.7485 1
Al Al12 1 0.4988 0.9957 0.7503 1
Al Al13 1 0.5005 0.0023 0.2503 1
Al Al14 1 0.5022 0.4962 0.2528 1
Al Al15 1 0.6364 0.2536 0.8908 1
Al Al16 1 0.8963 0.7555 0.3894 1
Al Al17 1 0.9969 0.4992 0.2482 1
Si Si18 1 0.1012 0.6572 0.1105 1
Si Si19 1 0.2487 0.6465 0.6046 1
Si Si20 1 0.2518 0.6443 0.3903 1
Si Si21 1 0.2529 0.1070 0.8916 1
Si Si22 1 0.3519 0.7564 0.8911 1
Si Si23 1 0.3541 0.8949 0.6082 1
Si Si24 1 0.3542 0.7503 0.1097 1
Si Si25 1 0.3579 0.8915 0.3908 1
Si Si26 1 0.6404 0.2535 0.1093 1
Si Si27 1 0.6462 0.1037 0.3925 1
Si Si28 1 0.6497 0.0983 0.6089 1
Si Si29 1 0.7477 0.8985 0.8889 1
Si Si30 1 0.7479 0.3531 0.3929 1
Si Si31 1 0.7504 0.3504 0.6098 1
Si Si32 1 0.7517 0.9032 0.1073 1
Si Si33 1 0.8958 0.3471 0.1077 1
Si Si34 1 0.8988 0.7543 0.6106 1
Si Si35 1 0.9004 0.3438 0.8894 1
O O36 1 0.0568 0.2048 0.1348 1
O O37 1 0.0693 0.7284 0.6326 1
O O38 1 0.0723 0.2049 0.8650 1
O O39 1 0.0768 0.7312 0.3623 1
O O40 1 0.1222 0.6068 0.0062 1
O O41 1 0.1311 0.5219 0.1807 1
O O42 1 0.1337 0.2707 0.4982 1
O O43 1 0.1368 0.3502 0.3096 1
O O44 1 0.1412 0.3545 0.6836 1
O O45 1 0.1434 0.5030 0.8215 1
O O46 1 0.2071 0.7433 0.8610 1
O O47 1 0.2115 0.0452 0.3581 1
O O48 1 0.2123 0.7240 0.1393 1
O O49 1 0.2131 0.0500 0.6436 1
O O50 1 0.2764 0.5912 0.4982 1
O O51 1 0.2828 0.1334 0.9950 1
O O52 1 0.2945 0.9222 0.1357 1
O O53 1 0.2994 0.9321 0.8695 1
O O54 1 0.3002 0.7704 0.6248 1
O O55 1 0.3167 0.7594 0.3716 1
O O56 1 0.3500 0.5098 0.6740 1
O O57 1 0.3540 0.1397 0.8173 1
O O58 1 0.3541 0.5028 0.3225 1
O O59 1 0.3633 0.1428 0.1817 1
O O60 1 0.3986 0.7149 0.9999 1
O O61 1 0.4021 0.8894 0.4994 1
O O62 1 0.4918 0.6483 0.8211 1
O O63 1 0.4922 0.3652 0.8160 1
O O64 1 0.4950 0.6385 0.1769 1
O O65 1 0.4975 0.8561 0.6764 1
O O66 1 0.5000 0.8588 0.3221 1
O O67 1 0.5044 0.1346 0.3281 1
O O68 1 0.5078 0.3498 0.1850 1
O O69 1 0.5106 0.1291 0.6769 1
O O70 1 0.5852 0.2910 0.0058 1
O O71 1 0.6052 0.1033 0.5017 1
O O72 1 0.6396 0.8577 0.8247 1
O O73 1 0.6427 0.4924 0.6777 1
O O74 1 0.6455 0.4950 0.3235 1
O O75 1 0.6491 0.8654 0.1779 1
O O76 1 0.6854 0.2369 0.3723 1
O O77 1 0.7044 0.2194 0.6300 1
O O78 1 0.7070 0.0666 0.8606 1
O O79 1 0.7180 0.0729 0.1329 1
O O80 1 0.7186 0.8839 0.0001 1
O O81 1 0.7186 0.4039 0.5015 1
O O82 1 0.7749 0.2911 0.1351 1
O O83 1 0.7925 0.9485 0.3612 1
O O84 1 0.7941 0.9344 0.6383 1
O O85 1 0.7955 0.2732 0.8631 1
O O86 1 0.8582 0.6450 0.3154 1
O O87 1 0.8614 0.4907 0.1723 1
O O88 1 0.8658 0.4864 0.8221 1
O O89 1 0.8660 0.6515 0.6843 1
O O90 1 0.8763 0.7255 0.5058 1
O O91 1 0.8842 0.3916 0.9980 1
O O92 1 0.9222 0.7946 0.8612 1
O O93 1 0.9226 0.2663 0.3625 1
O O94 1 0.9239 0.2725 0.6396 1
O O95 1 0.9309 0.8014 0.1328 1
]
|
agm006116431
|
Hf5Tc6V
|
data_[Hf10V2Tc12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
V 1.6300 1.3500 0.7775
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5709]
_cell_length_b [6.4539]
_cell_length_c [13.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf5VTc6]
_chemical_formula_sum '[Hf10 V2 Tc12]'
_cell_volume [403.4670]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.3335 1
Hf Hf1 4 0.0000 0.5000 0.3344 1
Hf Hf2 2 0.0000 0.5000 0.0000 1
V V3 2 0.0000 0.0000 0.0000 1
Tc Tc4 8 0.0000 0.2451 0.1622 1
Tc Tc5 4 0.0000 0.2602 0.5000 1
]
|
agm005549915
|
Er15La2Tb2
|
data_[La6Tb6Er45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1797]
_cell_length_b [11.1797]
_cell_length_c [17.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2Tb2Er15]
_chemical_formula_sum '[La6 Tb6 Er45]'
_cell_volume [1884.7426]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.0000 0.1188 1
Tb Tb1 6 0.0000 0.0000 0.3322 1
Er Er2 18 0.0000 0.3059 0.0000 1
Er Er3 18 0.0146 0.5073 0.1397 1
Er Er4 9 0.0000 0.5000 0.5000 1
]
|
agm006034433
|
Ho2Tm8Zr
|
data_[Ho4Tm16Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6707]
_cell_length_b [4.8852]
_cell_length_c [7.7564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2Tm8Zr]
_chemical_formula_sum '[Ho4 Tm16 Zr2]'
_cell_volume [646.0655]
_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
[
Ho Ho0 4 0.2265 0.0000 0.6347 1
Tm Tm1 4 0.0442 0.0000 0.7367 1
Tm Tm2 4 0.0889 0.5000 0.4447 1
Tm Tm3 4 0.1318 0.0000 0.1752 1
Tm Tm4 4 0.1787 0.5000 0.9098 1
Zr Zr5 2 0.0000 0.5000 0.0000 1
]
|
agm005013389
|
CInTbTh2
|
data_[Tb1Th2In1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Th 1.3000 1.8000 1.0800
In 1.7800 1.5500 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0713]
_cell_length_b [5.0713]
_cell_length_c [5.0119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbTh2InC]
_chemical_formula_sum '[Tb1 Th2 In1 C1]'
_cell_volume [128.8972]
_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
[
Tb Tb0 1 0.0000 0.0000 0.5000 1
Th Th1 2 0.0000 0.5000 0.0000 1
In In2 1 0.5000 0.5000 0.5000 1
C C3 1 0.0000 0.0000 0.0000 1
]
|
agm001951513
|
EuNiPb2
|
data_[Eu3Ni3Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7987]
_cell_length_b [3.7987]
_cell_length_c [29.3241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [EuNiPb2]
_chemical_formula_sum '[Eu3 Ni3 Pb6]'
_cell_volume [366.4532]
_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
[
Eu Eu0 3 0.0000 0.0000 0.0000 1
Ni Ni1 3 -0.0000 -0.0000 0.5000 1
Pb Pb2 6 0.0000 0.0000 0.1135 1
]
|
agm003364290
|
Bi5Pt4Sr2
|
data_[Sr4Bi10Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6337]
_cell_length_b [6.8428]
_cell_length_c [9.2405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2Bi5Pt4]
_chemical_formula_sum '[Sr4 Bi10 Pt8]'
_cell_volume [596.5354]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2216 0.5000 0.6963 1
Bi Bi1 8 0.0191 0.2557 0.8285 1
Bi Bi2 2 0.0000 0.0000 0.5000 1
Pt Pt3 4 0.2181 0.5000 0.3518 1
Pt Pt4 4 0.2488 0.5000 0.0759 1
]
|
agm005696775
|
IrRu2Sm6
|
data_[Sm24Ir4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6374]
_cell_length_b [9.6658]
_cell_length_c [9.9553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sm6IrRu2]
_chemical_formula_sum '[Sm24 Ir4 Ru8]'
_cell_volume [927.3728]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0000 0.1869 0.2639 1
Sm Sm1 8 0.1876 0.5000 0.1689 1
Sm Sm2 8 0.2446 0.3255 0.5000 1
Ru Ru3 4 0.0000 0.3299 0.0000 1
Ru Ru4 4 0.0000 0.5000 0.3789 1
Ir Ir5 2 0.0000 0.0000 0.0000 1
Ir Ir6 2 0.0000 0.0000 0.5000 1
]
|
agm002005739
|
Ce2LiSb
|
data_[Li3Ce6Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2230]
_cell_length_b [3.2230]
_cell_length_c [35.9347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCe2Sb]
_chemical_formula_sum '[Li3 Ce6 Sb3]'
_cell_volume [323.2767]
_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 0.0000 1
Ce Ce1 6 0.0000 0.0000 0.0906 1
Sb Sb2 3 -0.0000 -0.0000 0.5000 1
]
|
agm002560669
|
Cs3OTl
|
data_[Cs3Tl1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.2383]
_cell_length_b [7.2383]
_cell_length_c [7.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cs3TlO]
_chemical_formula_sum '[Cs3 Tl1 O1]'
_cell_volume [379.2386]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.5000 0.5000 1
]
|
agm003308872
|
B3N2Pr2
|
data_[Pr4B6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.3980]
_cell_length_b [13.1817]
_cell_length_c [4.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pr2B3N2]
_chemical_formula_sum '[Pr4 B6 N4]'
_cell_volume [181.0901]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.3685 0.5000 1
B B1 4 0.0000 0.2219 0.0000 1
B B2 2 0.0000 0.0000 0.0000 1
N N3 4 0.0000 0.1078 0.0000 1
]
|
agm002834971
|
HPb2Re
|
data_[Re4H4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.6266]
_cell_length_b [5.6266]
_cell_length_c [11.8084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ReHPb2]
_chemical_formula_sum '[Re4 H4 Pb8]'
_cell_volume [373.8373]
_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
[
Re Re0 4 0.0000 0.0000 0.0000 1
H H1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.1887 0.2500 0.6250 1
]
|
oqmd-8026152
|
B4TlY
|
data_[Y2Tl2B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.2277]
_cell_length_b [5.3484]
_cell_length_c [8.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YTlB4]
_chemical_formula_sum '[Y2 Tl2 B8]'
_cell_volume [146.4896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.5000 1
Tl Tl1 2 0.0000 0.0000 0.0000 1
B B2 8 0.0000 0.3254 0.2384 1
]
|
agm004627509
|
HI3La6Pt2
|
data_[La12H2Pt4I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3737]
_cell_length_b [12.7067]
_cell_length_c [8.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6HPt2I3]
_chemical_formula_sum '[La12 H2 Pt4 I6]'
_cell_volume [757.5728]
_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 8 0.2298 0.1667 0.1936 1
La La1 4 0.2311 0.5000 0.1955 1
H H2 2 0.0000 0.0000 0.0000 1
Pt Pt3 4 0.0000 0.3343 0.0000 1
I I4 4 0.0000 0.1682 0.5000 1
I I5 2 0.0000 0.5000 0.5000 1
]
|
agm005630347
|
Al9Pm2Rh3
|
data_[Pm8Al36Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2483]
_cell_length_b [7.5877]
_cell_length_c [10.5789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pm2(Al3Rh)3]
_chemical_formula_sum '[Pm8 Al36 Rh12]'
_cell_volume [965.3017]
_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
[
Pm Pm0 8 0.1693 0.4170 0.7497 1
Al Al1 8 0.0592 0.4156 0.4265 1
Al Al2 8 0.0993 0.0844 0.5499 1
Al Al3 8 0.1032 0.1834 0.2476 1
Al Al4 8 0.2246 0.0827 0.9296 1
Al Al5 4 0.0000 0.1296 0.7500 1
Rh Rh6 8 0.0854 0.2567 0.0008 1
Rh Rh7 4 0.2500 0.2500 0.5000 1
]
|
agm002926607
|
AgK2Sn2
|
data_[K4Ag2Sn4]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5859]
_cell_length_b [4.5859]
_cell_length_c [15.7285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2AgSn2]
_chemical_formula_sum '[K4 Ag2 Sn4]'
_cell_volume [330.7788]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.0000 0.0000 0.4147 1
]
|
agm003426444
|
Au2Pb3Rb
|
data_[Rb4Pb12Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [14.1411]
_cell_length_b [9.3236]
_cell_length_c [5.7958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbPb3Au2]
_chemical_formula_sum '[Rb4 Pb12 Au8]'
_cell_volume [764.1448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3409 0.2500 1
Pb Pb1 8 0.1877 0.2909 0.7500 1
Pb Pb2 4 0.0000 0.0794 0.7500 1
Au Au3 8 0.1928 0.0000 0.0000 1
]
|
agm001389985
|
AcCaGdSc
|
data_[Ca4Ac4Gd4Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ac 1.1000 1.9500 1.2600
Gd 1.2000 1.8000 1.0750
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.2329]
_cell_length_b [8.2329]
_cell_length_c [8.2329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaAcGdSc]
_chemical_formula_sum '[Ca4 Ac4 Gd4 Sc4]'
_cell_volume [558.0315]
_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 0.2500 0.2500 0.2500 1
Ac Ac1 4 0.0000 0.0000 0.5000 1
Gd Gd2 4 0.0000 0.0000 0.0000 1
Sc Sc3 4 0.2500 0.2500 0.7500 1
]
|
agm005709351
|
CoY3Zn2
|
data_[Y12Zn8Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8459]
_cell_length_b [4.3561]
_cell_length_c [10.5308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y3Zn2Co]
_chemical_formula_sum '[Y12 Zn8 Co4]'
_cell_volume [543.4068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0548 0.2500 0.3820 1
Y Y1 4 0.1090 0.7500 0.9420 1
Y Y2 4 0.2362 0.2500 0.7096 1
Zn Zn3 4 0.0122 0.7500 0.2008 1
Zn Zn4 4 0.2042 0.7500 0.5054 1
Co Co5 4 0.1183 0.2500 0.1322 1
]
|
agm004669180
|
Bi2Cs3O8Pm
|
data_[Cs3Pm1Bi2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pm 1.1300 1.8500 1.1100
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.5614]
_cell_length_b [6.5614]
_cell_length_c [8.5631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Pm(BiO4)2]
_chemical_formula_sum '[Cs3 Pm1 Bi2 O8]'
_cell_volume [319.2697]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.6894 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Pm Pm2 1 0.0000 0.0000 0.5000 1
Bi Bi3 2 0.3333 0.6667 0.2469 1
O O4 6 0.1662 0.3324 0.3376 1
O O5 2 0.3333 0.6667 0.0138 1
]
|
agm002750706
|
Pb2RhY
|
data_[Y4Rh4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1829]
_cell_length_b [7.1829]
_cell_length_c [7.1829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YRhPb2]
_chemical_formula_sum '[Y4 Rh4 Pb8]'
_cell_volume [370.6017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
Rh Rh1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
]
|
agm002548930
|
NaP3Rh
|
data_[Na1P3Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6924]
_cell_length_b [4.6924]
_cell_length_c [4.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaP3Rh]
_chemical_formula_sum '[Na1 P3 Rh1]'
_cell_volume [103.3180]
_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 0.5000 0.5000 0.5000 1
P P1 3 0.0000 0.0000 0.5000 1
Rh Rh2 1 0.0000 0.0000 0.0000 1
]
|
agm003931902
|
BaMg2Ta
|
data_[Ba3Mg6Ta3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1967]
_cell_length_b [3.1967]
_cell_length_c [34.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaMg2Ta]
_chemical_formula_sum '[Ba3 Mg6 Ta3]'
_cell_volume [307.9730]
_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
[
Ba Ba0 3 0.0000 0.0000 0.7542 1
Mg Mg1 3 0.0000 0.0000 0.2456 1
Mg Mg2 3 0.0000 0.0000 0.9910 1
Ta Ta3 3 0.0000 0.0000 0.5092 1
]
|
agm003364836
|
Ac2Ga4Nd5
|
data_[Ac4Nd10Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9851]
_cell_length_b [6.9605]
_cell_length_c [9.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac2Nd5Ga4]
_chemical_formula_sum '[Ac4 Nd10 Ga8]'
_cell_volume [688.7250]
_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
[
Ac Ac0 4 0.2054 0.5000 0.7547 1
Nd Nd1 8 0.0300 0.2626 0.2052 1
Nd Nd2 2 0.0000 0.0000 0.5000 1
Ga Ga3 4 0.2111 0.5000 0.1297 1
Ga Ga4 4 0.2302 0.0000 0.5368 1
]
|
agm002954184
|
Al2MoRu2
|
data_[Al4Mo2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0270]
_cell_length_b [7.0270]
_cell_length_c [2.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Al2MoRu2]
_chemical_formula_sum '[Al4 Mo2 Ru4]'
_cell_volume [144.0217]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1337 0.3663 0.0000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.1634 0.6634 0.5000 1
]
|
oqmd-9926491
|
CdEr2PrTl2Zn3
|
data_[Pr2Er4Tl4Zn6Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.5773]
_cell_length_b [12.7729]
_cell_length_c [7.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [PrEr2Tl2Zn3Cd]
_chemical_formula_sum '[Pr2 Er4 Tl4 Zn6 Cd2]'
_cell_volume [420.8528]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.0000 0.4270 1
Er Er1 4 0.0000 0.2137 0.7906 1
Tl Tl2 4 0.5000 0.1717 0.5033 1
Zn Zn3 4 0.5000 0.1145 0.1150 1
Zn Zn4 2 0.5000 0.0000 0.7679 1
Cd Cd5 2 0.0000 0.0000 0.9875 1
]
|
agm004461588
|
NaS
|
data_[Na6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [13.2583]
_cell_length_b [4.6865]
_cell_length_c [5.3599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaS]
_chemical_formula_sum '[Na6 S6]'
_cell_volume [333.0360]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2182 0.2591 0.8175 1
Na Na1 2 0.0000 0.7948 0.2402 1
S S2 4 0.1606 0.2412 0.3182 1
S S3 2 0.0000 0.2974 0.4904 1
]
|
agm003708907
|
GeLiSe3
|
data_[Li4Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0367]
_cell_length_b [8.4124]
_cell_length_c [10.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiGeSe3]
_chemical_formula_sum '[Li4 Ge4 Se12]'
_cell_volume [500.9068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2454 0.5482 0.1900 1
Ge Ge1 4 0.3617 0.1165 0.4275 1
Se Se2 4 0.0233 0.5491 0.3045 1
Se Se3 4 0.2485 0.2355 0.5774 1
Se Se4 4 0.4153 0.7058 0.6294 1
]
|
agm003766050
|
AlHV6
|
data_[Al1V6H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3708]
_cell_length_b [4.9393]
_cell_length_c [4.9766]
_cell_angle_alpha [96.1121]
_cell_angle_beta [112.0705]
_cell_angle_gamma [91.0672]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlV6H]
_chemical_formula_sum '[Al1 V6 H1]'
_cell_volume [98.7986]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.5000 1
V V1 2 0.0676 0.7977 0.6441 1
V V2 2 0.2094 0.3549 0.9151 1
V V3 2 0.3901 0.9320 0.2229 1
H H4 1 0.0000 0.0000 0.0000 1
]
|
agm001265972
|
BaPdS
|
data_[Ba1Pd1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.4058]
_cell_length_b [4.4058]
_cell_length_c [4.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaPdS]
_chemical_formula_sum '[Ba1 Pd1 S1]'
_cell_volume [72.7811]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6667 0.3333 0.5000 1
Pd Pd1 1 0.3333 0.6667 0.0000 1
S S2 1 0.0000 0.0000 0.0000 1
]
|
agm003985434
|
RhTaTe2
|
data_[Ta2Te4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2107]
_cell_length_b [3.7558]
_cell_length_c [7.0942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaTe2Rh]
_chemical_formula_sum '[Ta2 Te4 Rh2]'
_cell_volume [213.7759]
_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
[
Ta Ta0 2 0.2638 0.5000 0.3329 1
Te Te1 2 0.0294 0.0000 0.1048 1
Te Te2 2 0.2290 0.0000 0.6357 1
Rh Rh3 2 0.4778 0.0000 0.4267 1
]
|
agm001428672
|
AlMgPtRe2
|
data_[Mg1Al1Re2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5010]
_cell_length_b [4.5010]
_cell_length_c [4.4392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgAlRe2Pt]
_chemical_formula_sum '[Mg1 Al1 Re2 Pt1]'
_cell_volume [89.9337]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.0000 0.0000 0.5000 1
Re Re2 2 0.0000 0.5000 0.0000 1
Pt Pt3 1 0.5000 0.5000 0.5000 1
]
|
agm003035795
|
AsBaCs
|
data_[Cs4Ba4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.3289]
_cell_length_b [9.4119]
_cell_length_c [8.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsBaAs]
_chemical_formula_sum '[Cs4 Ba4 As4]'
_cell_volume [498.4259]
_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 0.3503 0.7500 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.2939 0.2500 1
]
|
agm004892305
|
H8Nb2TiZr
|
data_[Zr2Ti2Nb4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.5596]
_cell_length_b [4.5596]
_cell_length_c [9.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ZrTi(NbH4)2]
_chemical_formula_sum '[Zr2 Ti2 Nb4 H16]'
_cell_volume [192.4302]
_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
[
Zr Zr0 2 0.0000 0.0000 0.5000 1
Ti Ti1 2 0.0000 0.5000 0.7500 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
Nb Nb3 2 0.0000 0.5000 0.2500 1
H H4 16 0.2397 0.2468 0.8691 1
]
|
oqmd-6963369
|
TaTcTh
|
data_[Th4Ta4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ta 1.5000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5107]
_cell_length_b [6.5107]
_cell_length_c [6.5107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ThTaTc]
_chemical_formula_sum '[Th4 Ta4 Tc4]'
_cell_volume [275.9837]
_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
[
Th Th0 4 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.2500 0.2500 0.7500 1
Tc Tc2 4 0.2500 0.2500 0.2500 1
]
|
agm003814197
|
IrLiRe2
|
data_[Li2Re4Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3441]
_cell_length_b [2.7319]
_cell_length_c [4.5845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiRe2Ir]
_chemical_formula_sum '[Li2 Re4 Ir2]'
_cell_volume [115.3300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Re Re1 4 0.2358 0.0000 0.2442 1
Ir Ir2 2 0.0000 0.5000 0.0000 1
]
|
agm005968621
|
Cd2ErPd8
|
data_[Er2Cd4Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.2695]
_cell_length_b [10.9130]
_cell_length_c [4.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Er(CdPd4)2]
_chemical_formula_sum '[Er2 Cd4 Pd16]'
_cell_volume [395.7160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.5000 1
Cd Cd1 4 0.0000 0.3741 0.0000 1
Pd Pd2 8 0.1702 0.1338 0.0000 1
Pd Pd3 4 0.0000 0.2447 0.5000 1
Pd Pd4 4 0.1667 0.5000 0.5000 1
]
|
mp-1301572
|
MgMn2O4
|
data_[Mg4Mn8O16]
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 [C222_1]
_cell_length_a [3.1079]
_cell_length_b [10.0846]
_cell_length_c [9.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg4 Mn8 O16]'
_cell_volume [292.8007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0905 0.2500 1
Mn Mn1 8 0.0985 0.6344 0.5699 1
O O2 8 0.1818 0.2719 0.6162 1
O O3 4 0.0000 0.4632 0.2500 1
O O4 4 0.0026 0.0000 0.0000 1
]
|
agm005583317
|
Ac3PrY2
|
data_[Ac12Pr4Y8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5806]
_cell_length_b [10.5936]
_cell_length_c [9.4429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ac3PrY2]
_chemical_formula_sum '[Ac12 Pr4 Y8]'
_cell_volume [938.8055]
_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
[
Ac Ac0 8 0.2146 0.0806 0.9781 1
Ac Ac1 4 0.0000 0.4433 0.2500 1
Pr Pr2 4 0.0000 0.1195 0.2500 1
Y Y3 8 0.1319 0.2513 0.6202 1
]
|
agm003808651
|
K2PbTl
|
data_[K4Tl2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.9207]
_cell_length_b [11.0818]
_cell_length_c [3.8715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [K2TlPb]
_chemical_formula_sum '[K4 Tl2 Pb2]'
_cell_volume [296.9233]
_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 0.2500 0.2500 0.0000 1
Tl Tl1 2 0.0000 0.0000 0.5000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
]
|
agm001429306
|
As2BrLaNa
|
data_[Na1La1As2Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7628]
_cell_length_b [5.7628]
_cell_length_c [5.9498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaLaAs2Br]
_chemical_formula_sum '[Na1 La1 As2 Br1]'
_cell_volume [197.5909]
_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 0.5000 0.5000 0.5000 1
La La1 1 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.0000 1
Br Br3 1 0.0000 0.0000 0.5000 1
]
|
agm002975582
|
FLa2Tl2
|
data_[La4Tl4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1478]
_cell_length_b [7.1478]
_cell_length_c [5.5683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [La2Tl2F]
_chemical_formula_sum '[La4 Tl4 F2]'
_cell_volume [284.4936]
_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 0.1665 0.3335 0.0000 1
Tl Tl1 4 0.1522 0.6522 0.5000 1
F F2 2 0.0000 0.0000 0.0000 1
]
|
agm005572841
|
Cd3In17Tl2
|
data_[Tl6Cd9In51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.4951]
_cell_length_b [11.4951]
_cell_length_c [17.3676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl2Cd3In17]
_chemical_formula_sum '[Tl6 Cd9 In51]'
_cell_volume [1987.4269]
_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
[
Tl Tl0 6 0.0000 0.0000 0.3077 1
Cd Cd1 9 0.0000 0.5000 0.0000 1
In In2 18 0.0000 0.2549 0.0000 1
In In3 18 0.0148 0.5074 0.1730 1
In In4 9 0.0000 0.5000 0.5000 1
In In5 6 0.0000 0.0000 0.1146 1
]
|
agm006009816
|
H10Nd4Pm
|
data_[Pm3Nd12H30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8623]
_cell_length_b [3.8623]
_cell_length_c [47.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pm(Nd2H5)2]
_chemical_formula_sum '[Pm3 Nd12 H30]'
_cell_volume [611.3116]
_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
[
Pm Pm0 3 0.0000 0.0000 0.0000 1
Nd Nd1 6 0.0000 0.0000 0.2001 1
Nd Nd2 6 0.0000 0.0000 0.3997 1
H H3 6 0.0000 0.0000 0.0495 1
H H4 6 0.0000 0.0000 0.1500 1
H H5 6 0.0000 0.0000 0.2502 1
H H6 6 0.0000 0.0000 0.3495 1
H H7 6 0.0000 0.0000 0.4498 1
]
|
agm001679839
|
AsBr2CMo
|
data_[Mo1As1C1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6446]
_cell_length_b [4.6446]
_cell_length_c [4.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MoAsCBr2]
_chemical_formula_sum '[Mo1 As1 C1 Br2]'
_cell_volume [96.0619]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.5000 0.5000 0.5000 1
As As1 1 0.0000 0.0000 0.5000 1
C C2 1 0.0000 0.0000 0.0000 1
Br Br3 2 0.0000 0.5000 0.0000 1
]
|
agm006061740
|
Cs4PPt5
|
data_[Cs16P4Pt20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [12.5085]
_cell_length_b [22.2015]
_cell_length_c [4.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Cs4PPt5]
_chemical_formula_sum '[Cs16 P4 Pt20]'
_cell_volume [1280.9354]
_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 16 0.1409 0.1332 0.5268 1
P P1 4 0.0000 0.0000 0.9094 1
Pt Pt2 8 0.0000 0.2321 0.0267 1
Pt Pt3 8 0.1854 0.0000 0.0144 1
Pt Pt4 4 0.0000 0.0000 0.4115 1
]
|
agm003507135
|
Er2Hg6In
|
data_[Er2In1Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.6803]
_cell_length_b [6.6803]
_cell_length_c [5.7611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2InHg6]
_chemical_formula_sum '[Er2 In1 Hg6]'
_cell_volume [222.6548]
_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 2 0.3333 0.6667 0.1844 1
In In1 1 0.0000 0.0000 0.0000 1
Hg Hg2 6 0.1854 0.3708 0.6813 1
]
|
agm001456936
|
As2SbTeZr
|
data_[Zr1Sb1Te1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2072]
_cell_length_b [5.2072]
_cell_length_c [5.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrSbTeAs2]
_chemical_formula_sum '[Zr1 Sb1 Te1 As2]'
_cell_volume [150.3379]
_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 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
Te Te2 1 0.5000 0.5000 0.5000 1
As As3 2 0.0000 0.5000 0.0000 1
]
|
agm004213926
|
Ni2TaTc
|
data_[Ta1Tc1Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.6609]
_cell_length_b [4.2258]
_cell_length_c [4.8299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaTcNi2]
_chemical_formula_sum '[Ta1 Tc1 Ni2]'
_cell_volume [53.9363]
_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
[
Ta Ta0 1 0.4667 0.0000 0.4654 1
Tc Tc1 1 0.2798 0.5000 0.7987 1
Ni Ni2 1 0.8642 0.0000 0.9790 1
Ni Ni3 1 0.8894 0.5000 0.2570 1
]
|
agm003433455
|
CoSi3Sm2
|
data_[Sm16Co8Si24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.0670]
_cell_length_b [8.2953]
_cell_length_c [13.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sm2CoSi3]
_chemical_formula_sum '[Sm16 Co8 Si24]'
_cell_volume [931.7189]
_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
[
Sm Sm0 8 0.0000 0.2499 0.0000 1
Sm Sm1 8 0.2500 0.2500 0.2500 1
Co Co2 8 0.0000 0.0000 0.1662 1
Si Si3 16 0.2420 0.0000 0.0861 1
Si Si4 8 0.0000 0.0000 0.3281 1
]
|
agm001510387
|
GeMoSbTc2
|
data_[Tc2Ge1Sb1Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7597]
_cell_length_b [4.7597]
_cell_length_c [5.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tc2GeSbMo]
_chemical_formula_sum '[Tc2 Ge1 Sb1 Mo1]'
_cell_volume [116.3198]
_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
[
Tc Tc0 2 0.0000 0.5000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
Sb Sb2 1 0.0000 0.0000 0.5000 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
]
|
agm005997917
|
OsTb4Tl3
|
data_[Tb4Tl3Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5517]
_cell_length_b [3.5517]
_cell_length_c [16.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb4Tl3Os]
_chemical_formula_sum '[Tb4 Tl3 Os1]'
_cell_volume [205.1770]
_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
[
Tb Tb0 2 0.0000 0.0000 0.1003 1
Tb Tb1 2 0.0000 0.0000 0.3678 1
Tl Tl2 2 0.5000 0.5000 0.2393 1
Tl Tl3 1 0.5000 0.5000 0.5000 1
Os Os4 1 0.5000 0.5000 0.0000 1
]
|
mp-555534
|
K4MnMo4O15
|
data_[K8Mn2Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5686]
_cell_length_b [10.5686]
_cell_length_c [8.3569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K4MnMo4O15]
_chemical_formula_sum '[K8 Mn2 Mo8 O30]'
_cell_volume [808.3668]
_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 6 0.0883 0.3931 0.8597 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.3333 0.6667 0.5334 1
Mo Mo4 6 0.0171 0.3420 0.3602 1
Mo Mo5 2 0.3333 0.6667 0.1422 1
O O6 6 0.0073 0.2184 0.2087 1
O O7 6 0.0168 0.2752 0.5536 1
O O8 6 0.1427 0.6367 0.6604 1
O O9 6 0.1775 0.6574 0.0496 1
O O10 6 0.1865 0.5208 0.3377 1
]
|
agm005130853
|
Ir2Ti5ZnZr2
|
data_[Zr4Ti10Zn2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.5903]
_cell_length_b [10.5903]
_cell_length_c [3.2319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr2Ti5ZnIr2]
_chemical_formula_sum '[Zr4 Ti10 Zn2 Ir4]'
_cell_volume [362.4778]
_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
[
Zr Zr0 4 0.1771 0.3229 0.0000 1
Ti Ti1 8 0.0517 0.8010 0.5000 1
Ti Ti2 2 0.0000 0.5000 0.5000 1
Zn Zn3 2 0.0000 0.0000 0.0000 1
Ir Ir4 4 0.1324 0.6324 0.0000 1
]
|
agm003760896
|
AlHfPd5
|
data_[Hf4Al4Pd20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5701]
_cell_length_b [5.6322]
_cell_length_c [9.2263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfAlPd5]
_chemical_formula_sum '[Hf4 Al4 Pd20]'
_cell_volume [479.4626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.1546 0.7500 1
Al Al1 4 0.2500 0.2500 0.5000 1
Pd Pd2 8 0.1144 0.3562 0.9983 1
Pd Pd3 8 0.2433 0.0613 0.2297 1
Pd Pd4 4 0.0000 0.3163 0.2500 1
]
|
agm001324190
|
AgCdLiMg
|
data_[Li4Mg4Cd4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6711]
_cell_length_b [6.6711]
_cell_length_c [6.6711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiMgCdAg]
_chemical_formula_sum '[Li4 Mg4 Cd4 Ag4]'
_cell_volume [296.8885]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Mg Mg1 4 0.2500 0.2500 0.2500 1
Cd Cd2 4 0.2500 0.2500 0.7500 1
Ag Ag3 4 0.0000 0.0000 0.0000 1
]
|
agm003054964
|
CaMnRh
|
data_[Ca4Mn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.3833]
_cell_length_b [5.6446]
_cell_length_c [7.2843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaMnRh]
_chemical_formula_sum '[Ca4 Mn4 Rh4]'
_cell_volume [221.3424]
_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 0.0000 0.2500 0.6314 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
]
|
agm001471671
|
AsP2PtTc
|
data_[Tc1As1P2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6583]
_cell_length_b [4.6583]
_cell_length_c [4.6789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TcAsP2Pt]
_chemical_formula_sum '[Tc1 As1 P2 Pt1]'
_cell_volume [101.5325]
_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
[
Tc Tc0 1 0.5000 0.5000 0.5000 1
As As1 1 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.0000 1
Pt Pt3 1 0.0000 0.0000 0.5000 1
]
|
agm005946233
|
H8NdTm2
|
data_[Nd2Tm4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6330]
_cell_length_b [5.2146]
_cell_length_c [10.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nd(TmH4)2]
_chemical_formula_sum '[Nd2 Tm4 H16]'
_cell_volume [206.7216]
_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
[
Nd Nd0 2 0.0000 0.5000 0.5000 1
Tm Tm1 4 0.0000 0.5000 0.1703 1
H H2 8 0.0000 0.2314 0.3327 1
H H3 4 0.0000 0.0000 0.1572 1
H H4 4 0.0000 0.2892 0.0000 1
]
|
agm002723479
|
As2PRb
|
data_[Rb4As8P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2317]
_cell_length_b [7.2317]
_cell_length_c [7.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbAs2P]
_chemical_formula_sum '[Rb4 As8 P4]'
_cell_volume [378.2014]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.5000 1
As As1 8 0.2500 0.2500 0.2500 1
P P2 4 0.0000 0.0000 0.0000 1
]
|
oqmd-9347508
|
AsBrIPr2
|
data_[Pr2As1I1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3059]
_cell_length_b [4.3059]
_cell_length_c [10.7205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pr2AsIBr]
_chemical_formula_sum '[Pr2 As1 I1 Br1]'
_cell_volume [172.1353]
_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 1 0.3333 0.6667 0.1588 1
Pr Pr1 1 0.6667 0.3333 0.8515 1
As As2 1 0.0000 0.0000 0.0056 1
I I3 1 0.3333 0.6667 0.6556 1
Br Br4 1 0.6667 0.3333 0.3284 1
]
|
agm005984309
|
C3SeY6
|
data_[Y12C6Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.2818]
_cell_length_b [3.6586]
_cell_length_c [12.6614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y6C3Se]
_chemical_formula_sum '[Y12 C6 Se2]'
_cell_volume [438.7338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0129 0.7500 0.7515 1
Y Y1 2 0.1401 0.2500 0.0775 1
Y Y2 2 0.1806 0.2500 0.5945 1
Y Y3 2 0.3208 0.2500 0.8861 1
Y Y4 2 0.3476 0.7500 0.4320 1
Y Y5 2 0.4778 0.7500 0.7214 1
C C6 2 0.0005 0.2500 0.8767 1
C C7 2 0.2481 0.7500 0.7443 1
Se Se8 2 0.3791 0.7500 0.0835 1
C C9 2 0.4135 0.2500 0.5770 1
]
|
agm001257337
|
Ho3N12Ta5
|
data_[Ho24Ta40N96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.9163]
_cell_length_b [12.9163]
_cell_length_c [12.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ho3Ta5N12]
_chemical_formula_sum '[Ho24 Ta40 N96]'
_cell_volume [2154.8397]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 24 0.0000 0.2500 0.1250 1
Ta Ta1 24 0.0000 0.2500 0.3750 1
Ta Ta2 16 0.0000 0.0000 0.0000 1
N N3 96 0.0290 0.0561 0.6493 1
]
|
oqmd-4604851
|
CsFeS3Y
|
data_[Cs4Y4Fe4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0016]
_cell_length_b [15.5970]
_cell_length_c [10.4832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsYFeS3]
_chemical_formula_sum '[Cs4 Y4 Fe4 S12]'
_cell_volume [654.2904]
_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 0.2407 0.2500 1
Y Y1 4 0.0000 0.5000 0.0000 1
Fe Fe2 4 0.0000 0.0317 0.7500 1
S S3 8 0.0000 0.1121 0.5673 1
S S4 4 0.0000 0.4484 0.7500 1
]
|
oqmd-9365021
|
DyO3Tm2
|
data_[Dy1Tm2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3489]
_cell_length_b [3.3489]
_cell_length_c [8.2201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [DyTm2O3]
_chemical_formula_sum '[Dy1 Tm2 O3]'
_cell_volume [79.8382]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Tm Tm1 2 0.3333 0.6667 0.6655 1
O O2 2 0.3333 0.6667 0.1828 1
O O3 1 0.0000 0.0000 0.5000 1
]
|
agm003431243
|
MgPd3Y2
|
data_[Y4Mg2Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3631]
_cell_length_b [5.5344]
_cell_length_c [10.9136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2MgPd3]
_chemical_formula_sum '[Y4 Mg2 Pd6]'
_cell_volume [263.5337]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.5000 0.3163 1
Mg Mg1 2 0.0000 0.5000 0.0000 1
Pd Pd2 4 0.0000 0.0000 0.3681 1
Pd Pd3 2 0.0000 0.0000 0.0000 1
]
|
agm004558788
|
Dy2HoTm4Y2
|
data_[Dy4Y4Ho2Tm8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4595]
_cell_length_b [3.5522]
_cell_length_c [9.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy2Y2HoTm4]
_chemical_formula_sum '[Dy4 Y4 Ho2 Tm8]'
_cell_volume [557.1809]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1472 0.0000 0.6645 1
Dy Dy1 4 0.1663 0.5000 0.0022 1
Ho Ho2 2 0.0000 0.0000 0.0000 1
Tm Tm3 4 0.0189 0.5000 0.3330 1
Tm Tm4 4 0.1851 0.0000 0.3354 1
]
|
oqmd-9900391
|
Pd3Sn3Tb2Y
|
data_[Tb4Y2Sn6Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0123]
_cell_length_b [13.0810]
_cell_length_c [7.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Tb2Y(SnPd)3]
_chemical_formula_sum '[Tb4 Y2 Sn6 Pd6]'
_cell_volume [396.1075]
_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
[
Tb Tb0 4 0.0000 0.2038 0.7962 1
Y Y1 2 0.0000 0.0000 0.4073 1
Sn Sn2 4 0.5000 0.1290 0.1290 1
Sn Sn3 2 0.5000 0.0000 0.7421 1
Pd Pd4 4 0.5000 0.1667 0.5001 1
Pd Pd5 2 0.0000 0.0000 -0.0000 1
]
|
agm003299558
|
Co6Tm
|
data_[Tm1Co6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2622]
_cell_length_b [5.2622]
_cell_length_c [5.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmCo6]
_chemical_formula_sum '[Tm1 Co6]'
_cell_volume [145.7162]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Co Co1 6 0.1951 0.5000 0.5000 1
]
|
agm2000042412
|
CF4
|
data_[C1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [4.6111]
_cell_length_b [4.6111]
_cell_length_c [16.7967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [CF4]
_chemical_formula_sum '[C1 F4]'
_cell_volume [309.2880]
_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
[
C C0 1 0.0000 0.0000 0.4995 1
F F1 3 0.0000 0.2743 0.5269 1
F F2 1 0.0000 0.0000 0.4199 1
]
|
agm005707254
|
Ga4Li4Tm3
|
data_[Li8Tm6Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4806]
_cell_length_b [6.6663]
_cell_length_c [14.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li4Tm3Ga4]
_chemical_formula_sum '[Li8 Tm6 Ga8]'
_cell_volume [428.0136]
_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 8 0.0000 0.1909 0.3269 1
Tm Tm1 4 0.0000 0.0000 0.1205 1
Tm Tm2 2 0.0000 0.5000 0.0000 1
Ga Ga3 4 0.0000 0.3052 0.5000 1
Ga Ga4 4 0.0000 0.5000 0.2142 1
]
|
agm002439280
|
AuCa3Zn
|
data_[Ca3Zn1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6752]
_cell_length_b [5.6752]
_cell_length_c [5.6752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3ZnAu]
_chemical_formula_sum '[Ca3 Zn1 Au1]'
_cell_volume [182.7863]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.5000 1
Zn Zn1 1 0.5000 0.5000 0.5000 1
Au Au2 1 0.0000 0.0000 0.0000 1
]
|
agm001075756
|
Cl4GeK2
|
data_[K4Ge2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2444]
_cell_length_b [5.2444]
_cell_length_c [15.9627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2GeCl4]
_chemical_formula_sum '[K4 Ge2 Cl8]'
_cell_volume [439.0280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3599 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1665 1
Cl Cl3 4 0.0000 0.5000 0.0000 1
]
|
oqmd-6761397
|
Ga4HoPt2Y
|
data_[Y2Ho2Ga8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.6970]
_cell_length_b [4.3597]
_cell_length_c [10.1511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YHo(Ga2Pt)2]
_chemical_formula_sum '[Y2 Ho2 Ga8 Pt4]'
_cell_volume [296.3814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.5000 0.0000 0.9162 1
Ho Ho1 2 0.0000 0.0000 0.0842 1
Ga Ga2 4 0.1970 0.0000 0.3697 1
Ga Ga3 4 0.3022 0.0000 0.6300 1
Pt Pt4 2 0.0000 0.0000 0.7951 1
Pt Pt5 2 0.5000 0.0000 0.2050 1
]
|
agm002703584
|
MoTcTl2
|
data_[Tl8Tc4Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Tc 1.9000 1.3500 0.7417
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6991]
_cell_length_b [6.6991]
_cell_length_c [6.6991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2TcMo]
_chemical_formula_sum '[Tl8 Tc4 Mo4]'
_cell_volume [300.6406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
]
|
agm004124166
|
CoCu2In
|
data_[In3Co3Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8567]
_cell_length_b [2.8567]
_cell_length_c [24.7698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InCoCu2]
_chemical_formula_sum '[In3 Co3 Cu6]'
_cell_volume [175.0549]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 3 0.0000 0.0000 0.5025 1
Co Co1 3 0.0000 0.0000 0.2557 1
Cu Cu2 3 0.0000 0.0000 0.7430 1
Cu Cu3 3 0.0000 0.0000 0.9987 1
]
|
agm004904853
|
ErMg2O8Os
|
data_[Er2Mg4Os2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5302]
_cell_length_b [6.8239]
_cell_length_c [6.5039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ErMg2OsO8]
_chemical_formula_sum '[Er2 Mg4 Os2 O16]'
_cell_volume [289.8209]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.5000 1
Mg Mg1 4 0.0000 0.5000 0.2408 1
Os Os2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.1896 0.2077 1
O O4 4 0.1761 0.5000 0.5000 1
O O5 4 0.2133 0.5000 0.0000 1
]
|
agm003319483
|
La7Pm2Sm2
|
data_[La14Pm4Sm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6327]
_cell_length_b [11.6770]
_cell_length_c [6.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La7(PmSm)2]
_chemical_formula_sum '[La14 Pm4 Sm4]'
_cell_volume [793.7588]
_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 8 0.1841 0.2313 0.6794 1
La La1 4 0.0762 0.5000 0.3040 1
La La2 2 0.0000 0.0000 0.5000 1
Pm Pm3 4 0.2286 0.0000 0.0910 1
Sm Sm4 4 0.0000 0.2131 0.0000 1
]
|
oqmd-9024983
|
AgMgSe3Sm
|
data_[Sm2Mg2Ag2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8121]
_cell_length_b [3.9853]
_cell_length_c [9.4877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmMgAgSe3]
_chemical_formula_sum '[Sm2 Mg2 Ag2 Se6]'
_cell_volume [289.8462]
_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
[
Sm Sm0 2 0.1847 0.2500 0.1725 1
Mg Mg1 2 0.2813 0.7500 0.7180 1
Ag Ag2 2 0.3994 0.7500 0.4203 1
Se Se3 2 0.0954 0.2500 0.8505 1
Se Se4 2 0.2055 0.2500 0.4935 1
Se Se5 2 0.4524 0.7500 0.1570 1
]
|
agm004593350
|
AcAu2Hg7Tl2
|
data_[Ac2Tl4Hg14Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6076]
_cell_length_b [4.6076]
_cell_length_c [31.7743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [AcTl2Hg7Au2]
_chemical_formula_sum '[Ac2 Tl4 Hg14 Au4]'
_cell_volume [674.5618]
_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
[
Ac Ac0 2 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.0000 0.1673 1
Hg Hg2 8 0.0000 0.5000 0.0826 1
Hg Hg3 4 0.0000 0.0000 0.2660 1
Hg Hg4 2 0.0000 0.0000 0.5000 1
Au Au5 4 0.0000 0.0000 0.3552 1
]
|
agm003515639
|
Er8TbTe2
|
data_[Tb2Er16Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8093]
_cell_length_b [8.6795]
_cell_length_c [5.6549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb(Er4Te)2]
_chemical_formula_sum '[Tb2 Er16 Te4]'
_cell_volume [717.6822]
_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
[
Tb Tb0 2 0.0000 0.0000 0.0000 1
Er Er1 8 0.0797 0.3148 0.7725 1
Er Er2 4 0.1436 0.5000 0.2926 1
Er Er3 4 0.2163 0.0000 0.1197 1
Te Te4 4 0.1319 0.0000 0.5729 1
]
|
agm003829262
|
OsSbSi2
|
data_[Si4Sb2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6079]
_cell_length_b [7.4651]
_cell_length_c [3.1085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Si2SbOs]
_chemical_formula_sum '[Si4 Sb2 Os2]'
_cell_volume [130.1305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2500 0.2500 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Os Os2 2 0.0000 0.0000 0.5000 1
]
|
agm006103321
|
Al5Cu8Zn
|
data_[Al10Zn2Cu16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.8092]
_cell_length_b [6.8092]
_cell_length_c [8.5562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Al5ZnCu8]
_chemical_formula_sum '[Al10 Zn2 Cu16]'
_cell_volume [396.7146]
_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 8 0.1444 0.7660 0.9412 1
Al Al1 2 0.0000 0.0000 0.5000 1
Zn Zn2 2 0.0000 0.5000 0.2500 1
Cu Cu3 8 0.0751 0.8397 0.2354 1
Cu Cu4 8 0.0839 0.6820 0.6455 1
]
|
agm004241146
|
CaHg2Mn
|
data_[Ca2Mn2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8970]
_cell_length_b [4.8735]
_cell_length_c [9.8574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaMnHg2]
_chemical_formula_sum '[Ca2 Mn2 Hg4]'
_cell_volume [187.2126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.2461 1
Mn Mn1 2 0.0000 0.0000 0.4777 1
Hg Hg2 2 0.0000 0.0000 0.0118 1
Hg Hg3 2 0.0000 0.5000 0.7645 1
]
|
agm002763979
|
BiF3
|
data_[Bi3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5678]
_cell_length_b [3.5678]
_cell_length_c [22.4424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BiF3]
_chemical_formula_sum '[Bi3 F9]'
_cell_volume [247.3949]
_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
[
Bi Bi0 3 0.0000 0.0000 0.0000 1
F F1 6 0.0000 0.0000 0.0936 1
F F2 3 -0.0000 -0.0000 0.5000 1
]
|
agm002335123
|
CuPd2Th3
|
data_[Th3Cu1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6294]
_cell_length_b [3.6294]
_cell_length_c [10.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Th3CuPd2]
_chemical_formula_sum '[Th3 Cu1 Pd2]'
_cell_volume [141.9950]
_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
[
Th Th0 2 0.0000 0.0000 0.3353 1
Th Th1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Pd Pd3 2 0.5000 0.5000 0.1730 1
]
|
oqmd-8986838
|
Ag3LuO12Ru4
|
data_[Lu2Ag6Ru8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ag 1.9300 1.6000 1.0867
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.6145]
_cell_length_b [7.6145]
_cell_length_c [7.6145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [LuAg3(RuO3)4]
_chemical_formula_sum '[Lu2 Ag6 Ru8 O24]'
_cell_volume [441.4972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Ag Ag1 6 0.0000 0.0000 0.5000 1
Ru Ru2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.1780 0.2827 1
]
|
agm005285022
|
CoLaTe
|
data_[La4Co4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5473]
_cell_length_b [6.5473]
_cell_length_c [6.5473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaCoTe]
_chemical_formula_sum '[La4 Co4 Te4]'
_cell_volume [280.6643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.2500 0.2500 0.7500 1
Te Te2 4 0.0000 0.0000 0.5000 1
]
|
agm004165348
|
CdPb2Rh
|
data_[Cd2Rh2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.3926]
_cell_length_b [4.3926]
_cell_length_c [9.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CdRhPb2]
_chemical_formula_sum '[Cd2 Rh2 Pb4]'
_cell_volume [183.1402]
_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 2 0.0000 0.5000 0.2500 1
Rh Rh1 2 0.0000 0.0000 0.5000 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
Pb Pb3 2 0.0000 0.5000 0.7500 1
]
|
agm004846837
|
HoP4Pa2Th
|
data_[Ho1Th1Pa2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Th 1.3000 1.8000 1.0800
Pa 1.5000 1.8000 1.0400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9481]
_cell_length_b [4.0205]
_cell_length_c [6.9618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HoTh(PaP2)2]
_chemical_formula_sum '[Ho1 Th1 Pa2 P4]'
_cell_volume [183.2828]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.5000 0.5000 0.0000 1
Th Th1 1 0.5000 0.0000 0.5000 1
Pa Pa2 1 0.0000 0.0000 0.0000 1
Pa Pa3 1 0.0000 0.5000 0.5000 1
P P4 2 0.2405 0.5000 0.2411 1
P P5 2 0.2434 0.0000 0.7531 1
]
|
oqmd-6550273
|
Au2Si2TbY
|
data_[Tb1Y1Si2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3238]
_cell_length_b [4.3238]
_cell_length_c [7.6936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TbY(SiAu)2]
_chemical_formula_sum '[Tb1 Y1 Si2 Au2]'
_cell_volume [124.5656]
_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
[
Tb Tb0 1 0.0000 0.0000 0.5006 1
Y Y1 1 0.0000 0.0000 0.0006 1
Si Si2 1 0.3333 0.6667 0.2246 1
Si Si3 1 0.6667 0.3333 0.7246 1
Au Au4 1 0.3333 0.6667 0.7659 1
Au Au5 1 0.6667 0.3333 0.2657 1
]
|
oqmd-3208938
|
TcTeYb
|
data_[Yb4Tc4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Tc 1.9000 1.3500 0.7417
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6271]
_cell_length_b [6.6271]
_cell_length_c [6.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YbTcTe]
_chemical_formula_sum '[Yb4 Tc4 Te4]'
_cell_volume [291.0486]
_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
[
Yb Yb0 4 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.2500 0.2500 0.7500 1
Te Te2 4 0.0000 0.0000 0.0000 1
]
|
agm005627599
|
Au6Li2Pd3
|
data_[Li2Pd3Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0791]
_cell_length_b [4.7558]
_cell_length_c [11.1344]
_cell_angle_alpha [80.2920]
_cell_angle_beta [89.3849]
_cell_angle_gamma [64.6934]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2(PdAu2)3]
_chemical_formula_sum '[Li2 Pd3 Au6]'
_cell_volume [192.0183]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0267 0.9586 0.7332 1
Pd Pd1 2 0.2956 0.3923 0.3283 1
Pd Pd2 1 0.0000 0.0000 0.0000 1
Au Au3 2 0.3231 0.3486 0.0847 1
Au Au4 2 0.3547 0.2969 0.8227 1
Au Au5 2 0.3764 0.2642 0.5716 1
]
|
agm003131626
|
AuOTi3
|
data_[Ti6Au2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8733]
_cell_length_b [5.6449]
_cell_length_c [5.3475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti3AuO]
_chemical_formula_sum '[Ti6 Au2 O2]'
_cell_volume [146.9720]
_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 4 0.2555 0.5050 0.6375 1
Ti Ti1 2 0.2519 0.7500 0.1185 1
Au Au2 2 0.2770 0.2500 0.1305 1
O O3 2 0.0365 0.7500 0.4298 1
]
|
agm004949941
|
AgO6Pm2Sb
|
data_[Pm6Ag3Sb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.8729]
_cell_length_b [5.8729]
_cell_length_c [15.6683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Pm2AgSbO6]
_chemical_formula_sum '[Pm6 Ag3 Sb3 O18]'
_cell_volume [468.0199]
_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
[
Pm Pm0 3 0.0000 0.0000 0.4681 1
Pm Pm1 3 0.0000 0.0000 0.9819 1
Ag Ag2 3 0.0000 0.0000 0.2387 1
Sb Sb3 3 0.0000 0.0000 0.6743 1
O O4 9 0.0125 0.3024 0.7373 1
O O5 9 0.0210 0.7462 0.5880 1
]
|
oqmd-6593559
|
CrO4Os
|
data_[Cr2Os2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3160]
_cell_length_b [6.3825]
_cell_length_c [3.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CrOsO4]
_chemical_formula_sum '[Cr2 Os2 O8]'
_cell_volume [126.3522]
_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
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Os Os1 2 0.0000 0.5000 0.5000 1
O O2 4 0.0000 0.3112 0.0000 1
O O3 4 0.1985 0.0000 0.5000 1
]
|
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