Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
|---|---|---|
agm001456472
|
RuTaTeZr2
|
data_[Zr2Ta1Te1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0821]
_cell_length_b [5.0821]
_cell_length_c [4.7757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr2TaTeRu]
_chemical_formula_sum '[Zr2 Ta1 Te1 Ru1]'
_cell_volume [123.3427]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.5000 0.0000 1
Ta Ta1 1 0.0000 0.0000 0.5000 1
Te Te2 1 0.5000 0.5000 0.5000 1
Ru Ru3 1 0.0000 0.0000 0.0000 1
]
|
agm005139703
|
Ag2Hg2Li5Tl
|
data_[Li10Tl2Ag4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.9184]
_cell_length_b [9.9184]
_cell_length_c [3.8986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Li5Tl(AgHg)2]
_chemical_formula_sum '[Li10 Tl2 Ag4 Hg4]'
_cell_volume [383.5222]
_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 0.1262 0.1711 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.1361 0.3639 0.0000 1
Hg Hg4 4 0.1578 0.6578 0.0000 1
]
|
agm2000024042
|
I3In
|
data_[In2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [5.9834]
_cell_length_b [8.3374]
_cell_length_c [18.4676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [InI3]
_chemical_formula_sum '[In2 I6]'
_cell_volume [921.2789]
_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
[
In In0 2 0.0000 0.5000 0.5581 1
I I1 4 0.1543 0.2799 0.4180 1
I I2 2 0.0000 0.0000 0.6058 1
]
|
agm2000080714
|
Ag3NdSe4
|
data_[Nd1Ag3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8234]
_cell_length_b [7.7358]
_cell_length_c [18.9743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NdAg3Se4]
_chemical_formula_sum '[Nd1 Ag3 Se4]'
_cell_volume [561.2033]
_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
[
Nd Nd0 1 0.5000 0.0000 0.5290 1
Ag Ag1 2 0.0000 0.3209 0.4537 1
Ag Ag2 1 0.5000 0.5000 0.5706 1
Se Se3 2 0.0000 0.2539 0.5975 1
Se Se4 1 0.0000 0.0000 0.4098 1
Se Se5 1 0.5000 0.5000 0.3881 1
]
|
agm005034097
|
CoNaRhSe3
|
data_[Na2Co2Rh2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8536]
_cell_length_b [3.7314]
_cell_length_c [8.9112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaCoRhSe3]
_chemical_formula_sum '[Na2 Co2 Rh2 Se6]'
_cell_volume [246.4342]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2209 0.7500 0.2554 1
Co Co1 2 0.0856 0.7500 0.6051 1
Rh Rh2 2 0.3154 0.2500 0.8397 1
Se Se3 2 0.1099 0.7500 0.8714 1
Se Se4 2 0.2257 0.2500 0.5355 1
Se Se5 2 0.4596 0.2500 0.1401 1
]
|
agm004167899
|
Fe2RuSr
|
data_[Sr4Fe8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4819]
_cell_length_b [6.4819]
_cell_length_c [6.4819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrFe2Ru]
_chemical_formula_sum '[Sr4 Fe8 Ru4]'
_cell_volume [272.3319]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.7500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
Ru Ru3 4 0.0000 0.0000 0.5000 1
]
|
oqmd-9797588
|
Li2Rh2ScSn2Y
|
data_[Li2Y1Sc1Sn2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6525]
_cell_length_b [4.6525]
_cell_length_c [6.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li2YSc(SnRh)2]
_chemical_formula_sum '[Li2 Y1 Sc1 Sn2 Rh2]'
_cell_volume [142.9720]
_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 0.0000 0.5000 0.7659 1
Y Y1 1 0.5000 0.5000 0.5000 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
Sn Sn3 1 0.0000 0.0000 0.5000 1
Sn Sn4 1 0.5000 0.5000 0.0000 1
Rh Rh5 2 0.0000 0.5000 0.2351 1
]
|
agm002753558
|
BaIn2Zr
|
data_[Ba4Zr4In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7619]
_cell_length_b [7.7619]
_cell_length_c [7.7619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaZrIn2]
_chemical_formula_sum '[Ba4 Zr4 In8]'
_cell_volume [467.6241]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
In In2 8 0.2500 0.2500 0.2500 1
]
|
agm005547138
|
NSr6
|
data_[Sr24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6502]
_cell_length_b [12.3939]
_cell_length_c [7.2068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr6N]
_chemical_formula_sum '[Sr24 N4]'
_cell_volume [1219.2538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0098 0.5992 0.7609 1
Sr Sr1 8 0.2295 0.5993 0.4387 1
Sr Sr2 4 0.0023 0.2500 0.6910 1
Sr Sr3 4 0.2346 0.7500 0.8908 1
N N4 4 0.1167 0.7500 0.6030 1
]
|
agm2000029596
|
OsSe3
|
data_[Os2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [2.9997]
_cell_length_b [7.5519]
_cell_length_c [22.3968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [OsSe3]
_chemical_formula_sum '[Os2 Se6]'
_cell_volume [507.3684]
_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
[
Os Os0 2 0.0000 0.5000 0.6123 1
Se Se1 4 0.0000 0.2394 0.6651 1
Se Se2 2 0.0000 0.0000 0.4706 1
]
|
oqmd-5563697
|
AgCaTe3Tm
|
data_[Ca2Tm2Ag2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3252]
_cell_length_b [4.2521]
_cell_length_c [10.3074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTmAgTe3]
_chemical_formula_sum '[Ca2 Tm2 Ag2 Te6]'
_cell_volume [352.0933]
_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 0.2741 0.7500 0.7170 1
Tm Tm1 2 0.1848 0.2500 0.1717 1
Ag Ag2 2 0.4126 0.7500 0.4127 1
Te Te3 2 0.0841 0.2500 0.8601 1
Te Te4 2 0.2095 0.2500 0.4723 1
Te Te5 2 0.4353 0.7500 0.1471 1
]
|
agm004139850
|
AuHg2Mo
|
data_[Hg2Mo1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9105]
_cell_length_b [4.2386]
_cell_length_c [6.2426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Hg2MoAu]
_chemical_formula_sum '[Hg2 Mo1 Au1]'
_cell_volume [77.0110]
_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
[
Hg Hg0 1 0.0000 0.0000 0.9909 1
Hg Hg1 1 0.5000 0.5000 0.2690 1
Mo Mo2 1 0.0000 0.0000 0.5106 1
Au Au3 1 0.5000 0.5000 0.7295 1
]
|
mp-1223005
|
FeLi3Ni2O12P3
|
data_[Li12Fe4Ni8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [11.2739]
_cell_length_b [5.9731]
_cell_length_c [13.9583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3FeNi2(PO4)3]
_chemical_formula_sum '[Li12 Fe4 Ni8 P12 O48]'
_cell_volume [868.9244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1666 0.2494 0.6665 1
Li Li1 2 0.3328 0.2497 0.3335 1
Li Li2 2 0.5003 0.2498 0.0003 1
Li Li3 2 0.6661 0.2496 0.6664 1
Li Li4 2 0.8336 0.2497 0.3333 1
Li Li5 2 0.9996 0.2498 0.0001 1
Fe Fe6 1 0.3062 0.0000 0.0843 1
Fe Fe7 1 0.4894 0.0000 0.7677 1
Fe Fe8 1 0.6396 0.0000 0.4176 1
Fe Fe9 1 0.9728 0.0000 0.7508 1
Ni Ni10 1 0.0223 0.5000 0.2473 1
Ni Ni11 1 0.1547 0.0000 0.4310 1
Ni Ni12 1 0.1788 0.5000 0.9024 1
Ni Ni13 1 0.3553 0.5000 0.5795 1
Ni Ni14 1 0.5127 0.5000 0.2358 1
Ni Ni15 1 0.6896 0.5000 0.9142 1
Ni Ni16 1 0.8214 0.0000 0.0977 1
Ni Ni17 1 0.8459 0.5000 0.5689 1
P P18 1 0.0901 0.5000 0.4960 1
P P19 1 0.1306 0.0000 0.2264 1
P P20 1 0.2015 0.5000 0.1083 1
P P21 1 0.2429 0.0000 0.8369 1
P P22 1 0.4230 0.5000 0.8297 1
P P23 1 0.4638 0.0000 0.5590 1
P P24 1 0.5348 0.5000 0.4415 1
P P25 1 0.5777 0.0000 0.1702 1
P P26 1 0.7568 0.5000 0.1626 1
P P27 1 0.7985 0.0000 0.8931 1
P P28 1 0.8679 0.5000 0.7747 1
P P29 1 0.9109 0.0000 0.5035 1
O O30 2 0.1296 0.2070 0.2961 1
O O31 2 0.1510 0.2083 0.8158 1
O O32 2 0.1843 0.2938 0.5189 1
O O33 2 0.2025 0.2960 0.0372 1
O O34 2 0.4627 0.2085 0.6275 1
O O35 2 0.4849 0.2076 0.1484 1
O O36 2 0.5182 0.2960 0.8526 1
O O37 2 0.5358 0.2960 0.3704 1
O O38 2 0.7965 0.2068 0.9629 1
O O39 2 0.8183 0.2076 0.4818 1
O O40 2 0.8511 0.2938 0.1855 1
O O41 2 0.8691 0.2960 0.7038 1
O O42 1 0.0167 0.0000 0.6124 1
O O43 1 0.0198 0.0000 0.1193 1
O O44 1 0.0354 0.5000 0.5829 1
O O45 1 0.0675 0.5000 0.1159 1
O O46 1 0.2650 0.0000 0.2200 1
O O47 1 0.2947 0.0000 0.7485 1
O O48 1 0.3136 0.5000 0.2141 1
O O49 1 0.3191 0.5000 0.7197 1
O O50 1 0.3501 0.0000 0.9454 1
O O51 1 0.3528 0.0000 0.4519 1
O O52 1 0.3685 0.5000 0.9166 1
O O53 1 0.4007 0.5000 0.4488 1
O O54 1 0.5988 0.0000 0.5532 1
O O55 1 0.6314 0.0000 0.0824 1
O O56 1 0.6470 0.5000 0.5474 1
O O57 1 0.6522 0.5000 0.0527 1
O O58 1 0.6835 0.0000 0.2790 1
O O59 1 0.6899 0.0000 0.7858 1
O O60 1 0.7021 0.5000 0.2495 1
O O61 1 0.7342 0.5000 0.7826 1
O O62 1 0.9335 0.0000 0.8877 1
O O63 1 0.9648 0.0000 0.4159 1
O O64 1 0.9802 0.5000 0.8809 1
O O65 1 0.9855 0.5000 0.3861 1
]
|
agm002734059
|
Cs2GaSc
|
data_[Cs8Sc4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0508]
_cell_length_b [9.0508]
_cell_length_c [9.0508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScGa]
_chemical_formula_sum '[Cs8 Sc4 Ga4]'
_cell_volume [741.4056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Ga Ga2 4 0.0000 0.0000 0.5000 1
]
|
agm005686069
|
Br2O6Zn
|
data_[Zn3Br6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1033]
_cell_length_b [5.1033]
_cell_length_c [18.5140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Zn(BrO3)2]
_chemical_formula_sum '[Zn3 Br6 O18]'
_cell_volume [417.5723]
_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
[
Zn Zn0 3 0.0000 0.0000 0.3318 1
Br Br1 3 0.0000 0.0000 0.5611 1
Br Br2 3 0.0000 0.0000 0.7720 1
O O3 9 0.0357 0.6893 0.2611 1
O O4 9 0.0419 0.3410 0.4058 1
]
|
agm002319384
|
Si3SrZn
|
data_[Sr2Zn2Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.3219]
_cell_length_b [4.2404]
_cell_length_c [11.1721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrZnSi3]
_chemical_formula_sum '[Sr2 Zn2 Si6]'
_cell_volume [202.0962]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3199 0.0000 0.1612 1
Zn Zn1 2 0.1758 0.5000 0.7218 1
Si Si2 2 0.0602 0.0000 0.4010 1
Si Si3 2 0.2267 0.5000 0.9464 1
Si Si4 2 0.3917 0.5000 0.3967 1
]
|
agm005091939
|
Cl6KMnPu
|
data_[K2Pu2Mn2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pu 1.2800 1.7500 0.9675
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8864]
_cell_length_b [6.8864]
_cell_length_c [13.7936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KPuMnCl6]
_chemical_formula_sum '[K2 Pu2 Mn2 Cl12]'
_cell_volume [566.4987]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Pu Pu1 2 0.3333 0.6667 0.2500 1
Mn Mn2 2 0.3333 0.6667 0.7500 1
Cl Cl3 12 0.0193 0.3763 0.6432 1
]
|
agm001120322
|
CdLu2Si
|
data_[Lu2Cd1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6032]
_cell_length_b [3.6032]
_cell_length_c [6.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Lu2CdSi]
_chemical_formula_sum '[Lu2 Cd1 Si1]'
_cell_volume [89.8806]
_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
[
Lu Lu0 2 0.0000 0.0000 0.2290 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
Si Si2 1 0.5000 0.5000 0.0000 1
]
|
agm002244662
|
GaMnTi2
|
data_[Ti8Mn4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2061]
_cell_length_b [6.2061]
_cell_length_c [6.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti2MnGa]
_chemical_formula_sum '[Ti8 Mn4 Ga4]'
_cell_volume [239.0361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
Ga Ga3 4 0.2500 0.2500 0.2500 1
]
|
agm2000067595
|
Cd2P3Ta
|
data_[Ta1Cd2P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6571]
_cell_length_b [3.6571]
_cell_length_c [21.0218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TaCd2P3]
_chemical_formula_sum '[Ta1 Cd2 P3]'
_cell_volume [281.1525]
_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 0.5000 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.3568 1
P P2 2 0.5000 0.5000 0.3777 1
P P3 1 0.0000 0.0000 0.5000 1
]
|
agm005629036
|
Er3Pm8Sc2
|
data_[Pm16Er6Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0355]
_cell_length_b [9.1912]
_cell_length_c [6.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm8Er3Sc2]
_chemical_formula_sum '[Pm16 Er6 Sc4]'
_cell_volume [878.7242]
_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
[
Pm Pm0 8 0.1223 0.3189 0.6946 1
Pm Pm1 4 0.0978 0.5000 0.2123 1
Pm Pm2 4 0.1884 0.0000 0.3896 1
Er Er3 4 0.0000 0.1686 0.0000 1
Er Er4 2 0.0000 0.0000 0.5000 1
Sc Sc5 4 0.1935 0.0000 0.9179 1
]
|
agm002741441
|
BaPtSr2
|
data_[Ba4Sr8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0721]
_cell_length_b [8.0721]
_cell_length_c [8.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaSr2Pt]
_chemical_formula_sum '[Ba4 Sr8 Pt4]'
_cell_volume [525.9717]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Sr Sr1 8 0.2500 0.2500 0.2500 1
Pt Pt2 4 0.0000 0.0000 0.5000 1
]
|
oqmd-9827800
|
CaFe2In4Yb
|
data_[Ca2Yb2In8Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.6836]
_cell_length_b [4.3293]
_cell_length_c [10.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaYb(In2Fe)2]
_chemical_formula_sum '[Ca2 Yb2 In8 Fe4]'
_cell_volume [356.3796]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.4349 1
Yb Yb1 2 0.5000 0.0000 0.5653 1
In In2 4 0.1976 0.0000 0.1428 1
In In3 4 0.3037 0.0000 0.8571 1
Fe Fe4 2 0.0000 0.0000 0.7158 1
Fe Fe5 2 0.5000 0.0000 0.2841 1
]
|
agm003687749
|
AsO12Pr6
|
data_[Pr18As3O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.2118]
_cell_length_b [10.2118]
_cell_length_c [9.7698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr6AsO12]
_chemical_formula_sum '[Pr18 As3 O36]'
_cell_volume [882.3113]
_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
[
Pr Pr0 18 0.0525 0.2599 0.6513 1
As As1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0401 0.2284 0.4056 1
O O3 18 0.0418 0.1759 0.8949 1
]
|
agm001675679
|
AlAs2FeSe
|
data_[Al1Fe1As2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7728]
_cell_length_b [4.7728]
_cell_length_c [4.8034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlFeAs2Se]
_chemical_formula_sum '[Al1 Fe1 As2 Se1]'
_cell_volume [109.4194]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
As As2 2 0.0000 0.5000 0.0000 1
Se Se3 1 0.0000 0.0000 0.5000 1
]
|
agm004903255
|
O8Pm2SmW
|
data_[Pm4Sm2W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.2945]
_cell_length_b [7.3700]
_cell_length_c [7.0107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pm2SmWO8]
_chemical_formula_sum '[Pm4 Sm2 W2 O16]'
_cell_volume [376.9010]
_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
[
Pm Pm0 4 0.0000 0.5000 0.2471 1
Sm Sm1 2 0.0000 0.0000 0.5000 1
W W2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.1794 0.2070 1
O O4 4 0.1921 0.5000 0.5000 1
O O5 4 0.2323 0.5000 0.0000 1
]
|
agm004874232
|
BaHO8S2
|
data_[Ba2H2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2049]
_cell_length_b [4.7260]
_cell_length_c [7.1098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaH(SO4)2]
_chemical_formula_sum '[Ba2 H2 S4 O16]'
_cell_volume [320.9914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.5000 1
H H1 2 0.0000 0.0000 0.0000 1
S S2 4 0.1826 0.5000 0.1600 1
O O3 8 0.1126 0.2484 0.1964 1
O O4 4 0.1619 0.5000 0.9405 1
O O5 4 0.1675 0.0000 0.6626 1
]
|
agm001088882
|
AcCe2Pb
|
data_[Ac4Ce8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ce 1.1200 1.8500 1.0800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0055]
_cell_length_b [8.0055]
_cell_length_c [8.0055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcCe2Pb]
_chemical_formula_sum '[Ac4 Ce8 Pb4]'
_cell_volume [513.0505]
_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 4 0.0000 0.0000 0.0000 1
Ce Ce1 8 0.2500 0.2500 0.2500 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
]
|
agm005191660
|
AgNdSSe
|
data_[Nd6Ag6Se6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5491]
_cell_length_b [4.5491]
_cell_length_c [33.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdAgSeS]
_chemical_formula_sum '[Nd6 Ag6 Se6 S6]'
_cell_volume [601.1415]
_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
[
Nd Nd0 6 0.0000 0.0000 0.3894 1
Ag Ag1 6 0.0000 0.0000 0.1934 1
Se Se2 6 0.0000 0.0000 0.8890 1
S S3 6 0.0000 0.0000 0.3029 1
]
|
agm001035542
|
AgRbTl
|
data_[Rb4Tl4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3019]
_cell_length_b [7.3991]
_cell_length_c [9.0292]
_cell_angle_alpha [109.2053]
_cell_angle_beta [105.9725]
_cell_angle_gamma [96.4108]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbTlAg]
_chemical_formula_sum '[Rb4 Tl4 Ag4]'
_cell_volume [431.7687]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2273 0.2898 0.9290 1
Rb Rb1 2 0.3680 0.9944 0.2774 1
Tl Tl2 2 0.1745 0.5464 0.3601 1
Tl Tl3 2 0.2297 0.7424 0.7970 1
Ag Ag4 2 0.0341 0.1790 0.4791 1
Ag Ag5 2 0.4185 0.4420 0.6249 1
]
|
agm001166674
|
Pr3S12Tc5
|
data_[Pr24Tc40S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tc 1.9000 1.3500 0.7417
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.0096]
_cell_length_b [15.0096]
_cell_length_c [15.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pr3Tc5S12]
_chemical_formula_sum '[Pr24 Tc40 S96]'
_cell_volume [3381.4903]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 24 0.0000 0.2500 0.1250 1
Tc Tc1 24 0.0000 0.2500 0.3750 1
Tc Tc2 16 0.0000 0.0000 0.0000 1
S S3 96 0.0340 0.0569 0.6455 1
]
|
agm005473484
|
Cl5Cr
|
data_[Cr1Cl5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0023]
_cell_length_b [5.0023]
_cell_length_c [8.1054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CrCl5]
_chemical_formula_sum '[Cr1 Cl5]'
_cell_volume [175.6478]
_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
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Cl Cl1 3 0.0000 0.5000 0.5000 1
Cl Cl2 2 0.3333 0.6667 0.0000 1
]
|
agm004028806
|
BaSi
|
data_[Ba1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0165]
_cell_length_b [4.0165]
_cell_length_c [4.0165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaSi]
_chemical_formula_sum '[Ba1 Si1]'
_cell_volume [64.7946]
_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 0.0000 0.0000 0.0000 1
Si Si1 1 0.5000 0.5000 0.5000 1
]
|
oqmd-10003904
|
F6O2RbW2
|
data_[Rb2W4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7815]
_cell_length_b [8.7314]
_cell_length_c [8.8414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [RbW2(OF3)2]
_chemical_formula_sum '[Rb2 W4 O4 F12]'
_cell_volume [291.9223]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
W W1 4 0.0000 0.1490 0.5000 1
O O2 4 0.0000 0.3477 0.0000 1
F F3 8 0.0000 0.3076 0.3469 1
F F4 4 0.0000 0.0000 0.3157 1
]
|
agm001445275
|
AgCaOSe2
|
data_[Ca1Ag1Se2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8552]
_cell_length_b [4.8552]
_cell_length_c [6.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaAgSe2O]
_chemical_formula_sum '[Ca1 Ag1 Se2 O1]'
_cell_volume [141.8085]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.0000 1
O O3 1 0.5000 0.5000 0.5000 1
]
|
agm003488760
|
AgPm6Sn2
|
data_[Pm6Ag1Sn2]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.5228]
_cell_length_b [8.5228]
_cell_length_c [4.3622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Pm6AgSn2]
_chemical_formula_sum '[Pm6 Ag1 Sn2]'
_cell_volume [274.4140]
_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
[
Pm Pm0 3 0.0000 0.2583 0.0000 1
Pm Pm1 3 0.0000 0.5907 0.5000 1
Ag Ag2 1 0.0000 0.0000 0.5000 1
Sn Sn3 2 0.3333 0.6667 0.0000 1
]
|
agm005267923
|
CaO5SiY
|
data_[Ca4Y4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6345]
_cell_length_b [9.2771]
_cell_length_c [7.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaYSiO5]
_chemical_formula_sum '[Ca4 Y4 Si4 O20]'
_cell_volume [463.2260]
_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 0.3563 0.7500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.0000 0.3139 0.2500 1
O O3 8 0.1337 0.2066 0.1581 1
O O4 8 0.1571 0.4249 0.3993 1
O O5 4 0.0000 0.1128 0.7500 1
]
|
agm004227097
|
LiPtRh2
|
data_[Li1Pt1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.7173]
_cell_length_b [3.8469]
_cell_length_c [5.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiPtRh2]
_chemical_formula_sum '[Li1 Pt1 Rh2]'
_cell_volume [56.2216]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5066 1
Rh Rh1 1 0.0000 0.0000 0.0141 1
Rh Rh2 1 0.5000 0.5000 0.2435 1
Pt Pt3 1 0.5000 0.5000 0.7358 1
]
|
agm005833321
|
CuPr3Pt
|
data_[Pr6Cu2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4867]
_cell_length_b [4.0154]
_cell_length_c [8.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr3CuPt]
_chemical_formula_sum '[Pr6 Cu2 Pt2]'
_cell_volume [271.0168]
_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 0.0361 0.7500 0.6788 1
Pr Pr1 2 0.2214 0.2500 0.0703 1
Pr Pr2 2 0.3995 0.2500 0.6302 1
Cu Cu3 2 0.4187 0.7500 0.9334 1
Pt Pt4 2 0.2351 0.7500 0.3471 1
]
|
agm003527905
|
F8K2U
|
data_[K4U2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0961]
_cell_length_b [5.6311]
_cell_length_c [14.4863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2UF8]
_chemical_formula_sum '[K4 U2 F16]'
_cell_volume [334.1346]
_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 0.1951 1
U U1 2 0.0000 0.5000 0.5000 1
F F2 8 0.0000 0.2520 0.6007 1
F F3 4 0.0000 0.0000 0.1945 1
F F4 4 0.0000 0.2075 0.0000 1
]
|
agm002444586
|
CdHgTe3
|
data_[Cd1Hg1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6650]
_cell_length_b [5.6650]
_cell_length_c [5.6650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CdHgTe3]
_chemical_formula_sum '[Cd1 Hg1 Te3]'
_cell_volume [181.8008]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
Te Te2 3 0.0000 0.0000 0.5000 1
]
|
agm005816330
|
AuPm3Zn
|
data_[Pm12Zn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2203]
_cell_length_b [19.8161]
_cell_length_c [5.2203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pm3ZnAu]
_chemical_formula_sum '[Pm12 Zn4 Au4]'
_cell_volume [540.0233]
_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 4 0.0000 0.0687 0.2500 1
Pm Pm1 4 0.0000 0.2515 0.2500 1
Pm Pm2 4 0.0000 0.4356 0.2500 1
Zn Zn3 4 0.0000 0.3463 0.7500 1
Au Au4 4 0.0000 0.1617 0.7500 1
]
|
agm005713167
|
Er4Ir7P6
|
data_[Er8P12Ir14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.1880]
_cell_length_b [8.1880]
_cell_length_c [8.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Er4P6Ir7]
_chemical_formula_sum '[Er8 P12 Ir14]'
_cell_volume [548.9526]
_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 8 0.2500 0.2500 0.2500 1
P P1 12 0.0000 0.0000 0.3226 1
Ir Ir2 12 0.0000 0.2500 0.5000 1
Ir Ir3 2 0.0000 0.0000 0.0000 1
]
|
agm001439718
|
Cd2HfSnZn
|
data_[Hf1Zn1Cd2Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8466]
_cell_length_b [4.8466]
_cell_length_c [5.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfZnCd2Sn]
_chemical_formula_sum '[Hf1 Zn1 Cd2 Sn1]'
_cell_volume [122.7795]
_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
[
Hf Hf0 1 0.0000 0.0000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Cd Cd2 2 0.0000 0.5000 0.0000 1
Sn Sn3 1 0.5000 0.5000 0.5000 1
]
|
agm005511943
|
BeSb2
|
data_[Be4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2262]
_cell_length_b [6.2262]
_cell_length_c [10.9656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BeSb2]
_chemical_formula_sum '[Be4 Sb8]'
_cell_volume [368.1429]
_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
[
Be Be0 4 0.3333 0.6667 0.9142 1
Sb Sb1 6 0.1643 0.3286 0.7500 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
]
|
agm004555757
|
Hg2Li2Mg2Pr
|
data_[Li6Pr3Mg6Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9690]
_cell_length_b [4.9690]
_cell_length_c [22.3236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Pr(MgHg)2]
_chemical_formula_sum '[Li6 Pr3 Mg6 Hg6]'
_cell_volume [477.3352]
_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 6 0.0000 0.0000 0.1477 1
Pr Pr1 3 0.0000 0.0000 0.0000 1
Mg Mg2 6 0.0000 0.0000 0.4248 1
Hg Hg3 6 0.0000 0.0000 0.2663 1
]
|
agm005722946
|
Dy4Ho6Nd19
|
data_[Nd38Dy8Ho12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [12.6916]
_cell_length_b [12.6916]
_cell_length_c [12.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Nd19(Dy2Ho3)2]
_chemical_formula_sum '[Nd38 Dy8 Ho12]'
_cell_volume [2044.3014]
_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 24 0.0619 0.2624 0.2812 1
Nd Nd1 12 0.0000 0.0000 0.2600 1
Nd Nd2 2 0.0000 0.0000 0.0000 1
Dy Dy3 8 0.1803 0.1803 0.8197 1
Ho Ho4 12 0.0000 0.3754 0.5000 1
]
|
agm005789262
|
BiHo2N
|
data_[Ho4Bi2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5414]
_cell_length_b [4.5414]
_cell_length_c [9.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ho2BiN]
_chemical_formula_sum '[Ho4 Bi2 N2]'
_cell_volume [186.4923]
_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 2 0.0000 0.0000 0.5000 1
Ho Ho1 2 0.0000 0.5000 0.8173 1
Bi Bi2 2 0.0000 0.5000 0.1857 1
N N3 2 0.0000 0.5000 0.5749 1
]
|
agm001323720
|
CdCuDyPd
|
data_[Dy4Cd4Cu4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7436]
_cell_length_b [6.7436]
_cell_length_c [6.7436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [DyCdCuPd]
_chemical_formula_sum '[Dy4 Cd4 Cu4 Pd4]'
_cell_volume [306.6725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.2500 0.2500 0.2500 1
Pd Pd3 4 0.2500 0.2500 0.7500 1
]
|
mp-1047809
|
Fe3O13P3Zn
|
data_[Zn2Fe6P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6733]
_cell_length_b [6.3544]
_cell_length_c [10.0907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnFe3P3O13]
_chemical_formula_sum '[Zn2 Fe6 P6 O26]'
_cell_volume [483.6744]
_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
[
Zn Zn0 2 0.3748 0.7500 0.8212 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.2150 0.2500 0.5671 1
Fe Fe3 2 0.3544 0.7500 0.2061 1
P P4 2 0.2185 0.7500 0.4988 1
P P5 2 0.2718 0.2500 0.2394 1
P P6 2 0.3209 0.2500 0.8897 1
O O7 4 0.2159 0.0439 0.9027 1
O O8 4 0.2539 0.5600 0.5974 1
O O9 4 0.3900 0.0628 0.2125 1
O O10 2 0.0270 0.7500 0.4173 1
O O11 2 0.0960 0.2500 0.1307 1
O O12 2 0.1208 0.7500 0.0973 1
O O13 2 0.2218 0.2500 0.3778 1
O O14 2 0.3462 0.7500 0.3982 1
O O15 2 0.3709 0.2500 0.7472 1
O O16 2 0.4893 0.7500 0.0230 1
]
|
oqmd-8693415
|
Cl2OPd
|
data_[Pd4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8824]
_cell_length_b [3.8274]
_cell_length_c [6.9584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PdCl2O]
_chemical_formula_sum '[Pd4 Cl8 O4]'
_cell_volume [327.7730]
_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
[
Pd Pd0 4 0.0002 0.0000 0.2370 1
Cl Cl1 4 0.1293 0.0000 0.5700 1
Cl Cl2 4 0.1475 0.0000 0.0810 1
O O3 4 0.0011 0.5000 0.8111 1
]
|
oqmd-9345755
|
Cs2Ir3
|
data_[Cs4Ir6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2519]
_cell_length_b [5.2205]
_cell_length_c [12.8118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs2Ir3]
_chemical_formula_sum '[Cs4 Ir6]'
_cell_volume [284.3802]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.1987 1
Ir Ir1 4 0.0000 0.2702 0.5000 1
Ir Ir2 2 0.0000 0.5000 0.0000 1
]
|
agm002811199
|
BrCaPd2
|
data_[Ca4Pd8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.0266]
_cell_length_b [4.0266]
_cell_length_c [21.0196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CaPd2Br]
_chemical_formula_sum '[Ca4 Pd8 Br4]'
_cell_volume [340.7935]
_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 0.0000 0.5000 1
Pd Pd1 8 0.2466 0.2500 0.6250 1
Br Br2 4 0.0000 0.0000 0.0000 1
]
|
agm001741943
|
FHO2Ti
|
data_[Ti1H1O2F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8257]
_cell_length_b [3.8257]
_cell_length_c [3.9573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiHO2F]
_chemical_formula_sum '[Ti1 H1 O2 F1]'
_cell_volume [57.9209]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
H H1 1 0.5000 0.5000 0.5000 1
O O2 2 0.0000 0.5000 0.0000 1
F F3 1 0.0000 0.0000 0.5000 1
]
|
agm005070266
|
Br6MgPuRb
|
data_[Rb2Pu2Mg2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pu 1.2800 1.7500 0.9675
Mg 1.3100 1.5000 0.8600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.3156]
_cell_length_b [7.3156]
_cell_length_c [15.1897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [RbPuMgBr6]
_chemical_formula_sum '[Rb2 Pu2 Mg2 Br12]'
_cell_volume [704.0121]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Pu Pu1 2 0.3333 0.6667 0.2500 1
Mg Mg2 2 0.3333 0.6667 0.7500 1
Br Br3 12 0.0187 0.3811 0.6459 1
]
|
agm003309887
|
Ga2Tb2Y3
|
data_[Tb4Y6Ga4]
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
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9569]
_cell_length_b [3.7568]
_cell_length_c [8.8810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Y3Ga2]
_chemical_formula_sum '[Tb4 Y6 Ga4]'
_cell_volume [393.1688]
_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 0.1477 0.0000 0.8103 1
Y Y1 4 0.1129 0.5000 0.4391 1
Y Y2 2 0.0000 0.5000 0.0000 1
Ga Ga3 4 0.1815 0.0000 0.2204 1
]
|
agm001429308
|
As2AuCaNi
|
data_[Ca1Ni1As2Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9795]
_cell_length_b [4.9795]
_cell_length_c [5.3281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaNiAs2Au]
_chemical_formula_sum '[Ca1 Ni1 As2 Au1]'
_cell_volume [132.1129]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
As As2 2 0.0000 0.5000 0.0000 1
Au Au3 1 0.0000 0.0000 0.0000 1
]
|
agm001726997
|
MgN2OPd
|
data_[Mg1Pd1N2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8445]
_cell_length_b [3.8445]
_cell_length_c [4.2584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgPdN2O]
_chemical_formula_sum '[Mg1 Pd1 N2 O1]'
_cell_volume [62.9404]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
N N2 2 0.0000 0.5000 0.0000 1
O O3 1 0.0000 0.0000 0.5000 1
]
|
oqmd-5277426
|
AuBe2Nb
|
data_[Be8Nb4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Nb 1.6000 1.4500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1142]
_cell_length_b [6.1142]
_cell_length_c [6.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be2NbAu]
_chemical_formula_sum '[Be8 Nb4 Au4]'
_cell_volume [228.5670]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
Be Be1 4 0.2500 0.2500 0.7500 1
Nb Nb2 4 0.2500 0.2500 0.2500 1
Au Au3 4 0.0000 0.0000 0.5000 1
]
|
agm003755706
|
Pt4VW
|
data_[V2Pt8W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pt 2.2800 1.3500 0.8050
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4850]
_cell_length_b [7.0562]
_cell_length_c [5.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VPt4W]
_chemical_formula_sum '[V2 Pt8 W2]'
_cell_volume [211.1099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.5000 0.0000 1
Pt Pt1 8 0.2491 0.2382 0.2460 1
W W2 2 0.0000 0.0000 0.5000 1
]
|
agm002711451
|
Na2TiZn
|
data_[Na8Ti4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0148]
_cell_length_b [7.0148]
_cell_length_c [7.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2TiZn]
_chemical_formula_sum '[Na8 Ti4 Zn4]'
_cell_volume [345.1844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.0000 0.5000 1
]
|
agm001417596
|
CeDy
|
data_[Ce2Dy2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.4698]
_cell_length_b [4.9360]
_cell_length_c [6.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CeDy]
_chemical_formula_sum '[Ce2 Dy2]'
_cell_volume [119.3798]
_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
[
Ce Ce0 2 0.0000 0.5000 0.1121 1
Dy Dy1 2 0.0000 0.5000 0.6293 1
]
|
agm002993338
|
Ag2Mg2Ni
|
data_[Mg4Ni2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.7342]
_cell_length_b [6.7342]
_cell_length_c [4.0411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2NiAg2]
_chemical_formula_sum '[Mg4 Ni2 Ag4]'
_cell_volume [183.2581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1696 0.6696 0.5000 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.1425 0.3575 0.0000 1
]
|
agm003647896
|
FeV5W4
|
data_[V5Fe1W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0549]
_cell_length_b [3.0549]
_cell_length_c [15.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [V5FeW4]
_chemical_formula_sum '[V5 Fe1 W4]'
_cell_volume [141.7979]
_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
[
V V0 2 0.5000 0.5000 0.0927 1
V V1 2 0.5000 0.5000 0.2951 1
V V2 1 0.5000 0.5000 0.5000 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
W W4 2 0.0000 0.0000 0.1933 1
W W5 2 0.0000 0.0000 0.3978 1
]
|
agm003318569
|
Cu2Ni7Rh2
|
data_[Cu4Ni14Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4706]
_cell_length_b [8.0999]
_cell_length_c [4.4178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu2Ni7Rh2]
_chemical_formula_sum '[Cu4 Ni14 Rh4]'
_cell_volume [268.1183]
_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
[
Cu Cu0 4 0.0930 0.5000 0.3183 1
Ni Ni1 8 0.1703 0.2434 0.6649 1
Ni Ni2 4 0.2407 0.5000 0.9549 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
Rh Rh4 4 0.0000 0.1860 0.0000 1
]
|
agm006061784
|
HoMg2Pd4
|
data_[Ho2Mg4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.7119]
_cell_length_b [6.7119]
_cell_length_c [5.8888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ho(MgPd2)2]
_chemical_formula_sum '[Ho2 Mg4 Pd8]'
_cell_volume [265.2849]
_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 2 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.5000 0.0000 1
Pd Pd2 8 0.2500 0.2500 0.2500 1
]
|
agm001401541
|
ErMgSmTh
|
data_[Sm4Er4Th4Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8354]
_cell_length_b [7.8354]
_cell_length_c [7.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmErThMg]
_chemical_formula_sum '[Sm4 Er4 Th4 Mg4]'
_cell_volume [481.0452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2500 0.2500 0.7500 1
Er Er1 4 0.0000 0.0000 0.5000 1
Th Th2 4 0.2500 0.2500 0.2500 1
Mg Mg3 4 0.0000 0.0000 0.0000 1
]
|
agm006016028
|
NiPd12Zr4
|
data_[Zr8Ni2Pd24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.2788]
_cell_length_b [8.2788]
_cell_length_c [8.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Zr4NiPd12]
_chemical_formula_sum '[Zr8 Ni2 Pd24]'
_cell_volume [567.4214]
_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 8 0.2500 0.2500 0.2500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Pd Pd2 12 0.0000 0.0000 0.2858 1
Pd Pd3 12 0.0000 0.2500 0.5000 1
]
|
agm005601918
|
Ba3Cd4Sn2
|
data_[Ba6Cd8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5322]
_cell_length_b [5.1365]
_cell_length_c [10.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(Cd2Sn)2]
_chemical_formula_sum '[Ba6 Cd8 Sn4]'
_cell_volume [610.2583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1719 0.5000 0.6643 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0528 0.0000 0.3901 1
Cd Cd3 4 0.2138 0.5000 0.0433 1
Sn Sn4 4 0.0988 0.5000 0.2667 1
]
|
agm002983078
|
Ba2HHg2
|
data_[Ba4Hg4H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.9472]
_cell_length_b [7.9472]
_cell_length_c [5.5435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba2Hg2H]
_chemical_formula_sum '[Ba4 Hg4 H2]'
_cell_volume [350.1170]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1907 0.3093 0.0000 1
Hg Hg1 4 0.1289 0.6289 0.5000 1
H H2 2 0.0000 0.0000 0.0000 1
]
|
agm005614806
|
CdClN
|
data_[Cd1N1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0421]
_cell_length_b [4.0421]
_cell_length_c [4.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CdNCl]
_chemical_formula_sum '[Cd1 N1 Cl1]'
_cell_volume [71.2401]
_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
[
Cd Cd0 1 0.5000 0.5000 0.0000 1
N N1 1 0.5000 0.5000 0.5000 1
Cl Cl2 1 0.0000 0.0000 0.0000 1
]
|
agm2000112907
|
Mo2Ru3
|
data_[Mo2Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.6679]
_cell_length_b [4.2826]
_cell_length_c [19.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mo2Ru3]
_chemical_formula_sum '[Mo2 Ru3]'
_cell_volume [226.7301]
_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 2 0.0000 0.5000 0.3779 1
Ru Ru1 2 0.0000 0.0000 0.4357 1
Ru Ru2 1 0.5000 0.5000 0.5000 1
]
|
agm003398433
|
CeHo2Sm2
|
data_[Ce2Sm4Ho4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5497]
_cell_length_b [4.5497]
_cell_length_c [16.5875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce(SmHo)2]
_chemical_formula_sum '[Ce2 Sm4 Ho4]'
_cell_volume [343.3619]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Sm Sm1 4 0.0000 0.5000 0.2500 1
Ho Ho2 4 0.0000 0.0000 0.4065 1
]
|
agm002228779
|
O3RhSb
|
data_[Sb4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9705]
_cell_length_b [9.8261]
_cell_length_c [6.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SbRhO3]
_chemical_formula_sum '[Sb4 Rh4 O12]'
_cell_volume [309.0506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.1521 0.5000 1
Rh Rh1 4 0.0000 0.2956 0.0000 1
O O2 8 0.1082 0.3040 0.3216 1
O O3 4 0.0684 0.0000 0.3200 1
]
|
agm002928894
|
B2FLi2
|
data_[Li4B4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.6044]
_cell_length_b [2.6044]
_cell_length_c [13.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2B2F]
_chemical_formula_sum '[Li4 B4 F2]'
_cell_volume [88.3564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.4072 1
B B1 4 0.0000 0.5000 0.2500 1
F F2 2 0.0000 0.0000 0.0000 1
]
|
agm004491736
|
F4Hf2O3Rb3
|
data_[Rb6Hf4O6F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0847]
_cell_length_b [4.2889]
_cell_length_c [27.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb3Hf2O3F4]
_chemical_formula_sum '[Rb6 Hf4 O6 F8]'
_cell_volume [487.6113]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.1731 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Hf Hf2 4 0.0000 0.0000 0.4267 1
O O3 4 0.0000 0.5000 0.0769 1
O O4 2 0.0000 0.0000 0.5000 1
F F5 4 0.0000 0.0000 0.3521 1
F F6 4 0.0000 0.5000 0.4241 1
]
|
agm002614112
|
Co3TaTi
|
data_[Ta1Ti1Co3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4138]
_cell_length_b [4.4138]
_cell_length_c [4.4138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TaTiCo3]
_chemical_formula_sum '[Ta1 Ti1 Co3]'
_cell_volume [85.9856]
_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 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
Co Co2 3 0.0000 0.0000 0.5000 1
]
|
agm003702512
|
CdEr7Ho12
|
data_[Ho36Er21Cd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.6867]
_cell_length_b [14.6867]
_cell_length_c [9.9694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho12Er7Cd]
_chemical_formula_sum '[Ho36 Er21 Cd3]'
_cell_volume [1862.2936]
_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
[
Ho Ho0 18 0.0403 0.2524 0.5731 1
Ho Ho1 18 0.0451 0.1906 0.2541 1
Er Er2 18 0.0683 0.2407 0.9286 1
Er Er3 3 0.0000 0.0000 0.5000 1
Cd Cd4 3 0.0000 0.0000 0.0000 1
]
|
agm005021892
|
BaGa2IrRh
|
data_[Ba2Ga4Ir2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.4464]
_cell_length_b [4.4464]
_cell_length_c [10.6847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [BaGa2IrRh]
_chemical_formula_sum '[Ba2 Ga4 Ir2 Rh2]'
_cell_volume [211.2410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.3578 1
Ir Ir2 2 0.0000 0.5000 0.7500 1
Rh Rh3 2 0.0000 0.5000 0.2500 1
]
|
oqmd-6851744
|
CoFe6Si
|
data_[Fe6Co1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9848]
_cell_length_b [3.9848]
_cell_length_c [5.6443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Fe6CoSi]
_chemical_formula_sum '[Fe6 Co1 Si1]'
_cell_volume [89.6258]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.5000 0.2504 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
Fe Fe2 1 0.5000 0.5000 0.0000 1
Co Co3 1 0.5000 0.5000 0.5000 1
Si Si4 1 0.0000 0.0000 0.0000 1
]
|
agm004533334
|
Bi4GaLi3Na2
|
data_[Na2Li3Ga1Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6439]
_cell_length_b [4.6439]
_cell_length_c [12.7021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Na2Li3GaBi4]
_chemical_formula_sum '[Na2 Li3 Ga1 Bi4]'
_cell_volume [273.9375]
_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 2 0.0000 0.5000 0.7368 1
Li Li1 2 0.0000 0.5000 0.1466 1
Li Li2 1 0.0000 0.0000 0.5000 1
Ga Ga3 1 0.5000 0.5000 0.5000 1
Bi Bi4 2 0.0000 0.5000 0.3644 1
Bi Bi5 1 0.0000 0.0000 0.0000 1
Bi Bi6 1 0.5000 0.5000 0.0000 1
]
|
agm003898515
|
CoTa3
|
data_[Ta6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9785]
_cell_length_b [9.0787]
_cell_length_c [4.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ta3Co]
_chemical_formula_sum '[Ta6 Co2]'
_cell_volume [132.7126]
_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 4 0.0000 0.2751 0.3811 1
Ta Ta1 2 0.0000 0.5000 0.9218 1
Co Co2 2 0.0000 0.0000 0.9826 1
]
|
agm003896378
|
CoSbTl
|
data_[Tl2Co2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.1939]
_cell_length_b [3.1939]
_cell_length_c [12.9655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TlCoSb]
_chemical_formula_sum '[Tl2 Co2 Sb2]'
_cell_volume [132.2646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.6397 1
Co Co1 2 0.0000 0.0000 0.9820 1
Sb Sb2 2 0.0000 0.0000 0.3783 1
]
|
agm005211224
|
LaMgNdSc
|
data_[La1Nd1Mg1Sc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8485]
_cell_length_b [3.8485]
_cell_length_c [8.2299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LaNdMgSc]
_chemical_formula_sum '[La1 Nd1 Mg1 Sc1]'
_cell_volume [121.8944]
_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
[
La La0 1 0.0000 0.0000 0.8597 1
Nd Nd1 1 0.0000 0.0000 0.3534 1
Mg Mg2 1 0.5000 0.5000 0.1127 1
Sc Sc3 1 0.5000 0.5000 0.6022 1
]
|
agm003290334
|
Nd5Y3
|
data_[Nd5Y3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6471]
_cell_length_b [3.6471]
_cell_length_c [20.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd5Y3]
_chemical_formula_sum '[Nd5 Y3]'
_cell_volume [273.4764]
_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
[
Nd Nd0 2 0.0000 0.0000 0.2488 1
Nd Nd1 2 0.5000 0.5000 0.3753 1
Nd Nd2 1 0.0000 0.0000 0.0000 1
Y Y3 2 0.5000 0.5000 0.1237 1
Y Y4 1 0.0000 0.0000 0.5000 1
]
|
oqmd-6352990
|
CCaF2
|
data_[Ca1C1F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.7407]
_cell_length_b [3.7407]
_cell_length_c [4.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CaCF2]
_chemical_formula_sum '[Ca1 C1 F2]'
_cell_volume [54.6668]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.3333 0.6667 0.0000 1
C C1 1 0.0000 0.0000 0.5000 1
F F2 1 0.3333 0.6667 0.5000 1
F F3 1 0.6667 0.3333 0.0000 1
]
|
agm001387619
|
BaNaPbPr
|
data_[Ba4Na4Pr4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.3077]
_cell_length_b [8.3077]
_cell_length_c [8.3077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNaPrPb]
_chemical_formula_sum '[Ba4 Na4 Pr4 Pb4]'
_cell_volume [573.3743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.7500 1
Na Na1 4 0.0000 0.0000 0.0000 1
Pr Pr2 4 0.2500 0.2500 0.2500 1
Pb Pb3 4 0.0000 0.0000 0.5000 1
]
|
agm002010152
|
Ce2MnRh
|
data_[Ce6Mn3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9894]
_cell_length_b [2.9894]
_cell_length_c [28.4122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce2MnRh]
_chemical_formula_sum '[Ce6 Mn3 Rh3]'
_cell_volume [219.8824]
_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
[
Ce Ce0 6 0.0000 0.0000 0.0809 1
Mn Mn1 3 0.0000 0.0000 0.0000 1
Rh Rh2 3 -0.0000 -0.0000 0.5000 1
]
|
agm001834972
|
CsNaTe
|
data_[Cs2Na2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.5101]
_cell_length_b [4.5101]
_cell_length_c [12.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CsNaTe]
_chemical_formula_sum '[Cs2 Na2 Te2]'
_cell_volume [256.1086]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0162 1
Na Na1 2 0.0000 0.0000 0.2713 1
Te Te2 2 0.0000 0.0000 0.7126 1
]
|
agm002651783
|
CKZn2
|
data_[K4Zn8C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6083]
_cell_length_b [6.6083]
_cell_length_c [6.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KZn2C]
_chemical_formula_sum '[K4 Zn8 C4]'
_cell_volume [288.5875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Zn Zn1 8 0.2500 0.2500 0.2500 1
C C2 4 0.0000 0.0000 0.0000 1
]
|
oqmd-3400597
|
CoIr2Te
|
data_[Co4Te4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3098]
_cell_length_b [6.3098]
_cell_length_c [6.3098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CoTeIr2]
_chemical_formula_sum '[Co4 Te4 Ir8]'
_cell_volume [251.2186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2500 0.2500 0.7500 1
Te Te1 4 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
Ir Ir3 4 0.2500 0.2500 0.2500 1
]
|
agm001309759
|
AgEuPrRu
|
data_[Pr4Eu4Ag4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Eu 1.2000 1.8500 1.1985
Ag 1.9300 1.6000 1.0867
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2662]
_cell_length_b [7.2662]
_cell_length_c [7.2662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrEuAgRu]
_chemical_formula_sum '[Pr4 Eu4 Ag4 Ru4]'
_cell_volume [383.6309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.5000 1
Eu Eu1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
Ru Ru3 4 0.2500 0.2500 0.7500 1
]
|
oqmd-9831659
|
CdEu4In2Na
|
data_[Na1Eu4Cd1In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5937]
_cell_length_b [5.5937]
_cell_length_c [7.9427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaEu4CdIn2]
_chemical_formula_sum '[Na1 Eu4 Cd1 In2]'
_cell_volume [248.5188]
_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
Eu Eu1 4 0.0000 0.5000 0.2395 1
Cd Cd2 1 0.0000 0.0000 0.0000 1
In In3 1 0.0000 0.0000 0.5000 1
In In4 1 0.5000 0.5000 0.0000 1
]
|
agm005198539
|
SeTeThTl
|
data_[Th3Tl3Te3Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2406]
_cell_length_b [4.2406]
_cell_length_c [25.7823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ThTlTeSe]
_chemical_formula_sum '[Th3 Tl3 Te3 Se3]'
_cell_volume [401.5124]
_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
[
Th Th0 3 0.0000 0.0000 0.4410 1
Tl Tl1 3 0.0000 0.0000 0.5989 1
Te Te2 3 0.0000 0.0000 0.0289 1
Se Se3 3 0.0000 0.0000 0.8396 1
]
|
agm005419699
|
PbTe4
|
data_[Te8Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.4712]
_cell_length_b [8.4712]
_cell_length_c [4.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Te4Pb]
_chemical_formula_sum '[Te8 Pb2]'
_cell_volume [317.1857]
_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
[
Te Te0 8 0.1518 0.3305 0.5000 1
Pb Pb1 2 0.0000 0.0000 0.0000 1
]
|
agm002423798
|
BeCo3Sr
|
data_[Sr1Be1Co3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1987]
_cell_length_b [4.1987]
_cell_length_c [4.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrBeCo3]
_chemical_formula_sum '[Sr1 Be1 Co3]'
_cell_volume [74.0172]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Be Be1 1 0.0000 0.0000 0.0000 1
Co Co2 3 0.0000 0.0000 0.5000 1
]
|
agm004581263
|
Ag2O6Tl2V
|
data_[Tl4V2Ag4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7433]
_cell_length_b [10.0773]
_cell_length_c [6.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2V(AgO3)2]
_chemical_formula_sum '[Tl4 V2 Ag4 O12]'
_cell_volume [371.2451]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.3341 0.5000 1
V V1 2 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.0000 0.1519 0.0000 1
O O3 8 0.1029 0.1513 0.3259 1
O O4 4 0.1862 0.5000 0.3504 1
]
|
agm001975831
|
BiCe2Tm
|
data_[Ce6Tm3Bi3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4316]
_cell_length_b [3.4316]
_cell_length_c [36.9207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce2TmBi]
_chemical_formula_sum '[Ce6 Tm3 Bi3]'
_cell_volume [376.5339]
_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
[
Ce Ce0 6 0.0000 0.0000 0.0884 1
Tm Tm1 3 -0.0000 -0.0000 0.5000 1
Bi Bi2 3 0.0000 0.0000 0.0000 1
]
|
agm001960211
|
As2PuSb
|
data_[Pu3Sb3As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1155]
_cell_length_b [4.1155]
_cell_length_c [25.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PuSbAs2]
_chemical_formula_sum '[Pu3 Sb3 As6]'
_cell_volume [370.1759]
_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
[
Pu Pu0 3 -0.0000 -0.0000 0.5000 1
Sb Sb1 3 0.0000 0.0000 0.0000 1
As As2 6 0.0000 0.0000 0.1060 1
]
|
agm006132706
|
Ac6Cd5Sc
|
data_[Ac12Sc2Cd10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.7397]
_cell_length_b [17.3352]
_cell_length_c [8.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ac6ScCd5]
_chemical_formula_sum '[Ac12 Sc2 Cd10]'
_cell_volume [814.7213]
_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 8 0.0000 0.1676 0.2482 1
Ac Ac1 4 0.0000 0.5000 0.2573 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
Cd Cd3 4 0.0000 0.3334 0.5000 1
Cd Cd4 4 0.0000 0.3421 0.0000 1
Cd Cd5 2 0.0000 0.0000 0.5000 1
]
|
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