Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
20
| CIF
stringlengths 765
1.72k
| Condition Vector
stringlengths 195
239
|
|---|---|---|---|---|
COD
|
2013151
|
C14H16N4O4
|
data_[H128C112N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [21.7560]
_cell_length_b [23.5310]
_cell_length_c [5.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H8C7(NO)2]
_chemical_formula_sum '[H128 C112 N32 O32]'
_cell_volume [2881.2008]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0171 0.2128 0.7524 1.0
H H1 16 0.0316 0.3779 0.8076 1.0
H H2 16 0.0333 0.4660 0.5330 1.0
H H3 16 0.0420 0.1505 0.0547 1.0
H H4 16 0.0704 0.0963 0.5835 1.0
H H5 16 0.0856 0.2547 0.2219 1.0
H H6 16 0.0921 0.0340 0.2423 1.0
H H7 16 0.1212 0.1316 0.6973 1.0
C C8 16 0.0010 0.1639 0.0392 1.0
C C9 16 0.0132 0.2995 0.3621 1.0
C C10 16 0.0201 0.4789 0.3815 1.0
C C11 16 0.0474 0.4491 0.1710 1.0
C C12 16 0.0743 0.2802 0.3451 1.0
C C13 16 0.1012 0.3369 0.6836 1.0
C C14 16 0.1170 0.2979 0.5029 1.0
N N15 16 0.0424 0.3540 0.6947 1.0
N N16 16 0.1091 0.1072 0.5886 1.0
O O17 16 0.0115 0.4338 0.0065 1.0
O O18 16 0.1030 0.4395 0.1768 1.0
]
|
[0.453,0.761,0.767,0.639,0.868,0.29,0.767,0.639,0.459,0.543,0.559,0.975,0.981,0.738,0.975,0.375,0.247,0.459,0.981,0.772,1.0,0.489,0.4,0.374,0.284,0.265,0.19,0.177,0.158,0.136,0.112,0.096,0.093,0.093,0.083,0.081,0.081,0.053,0.052,0.049]
|
COD
|
2105108
|
C3H7NO3
|
data_[H28C12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5668]
_cell_length_b [8.4630]
_cell_length_c [9.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [427.3985]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0240 0.0034 0.0490 1.0
H H1 4 0.0679 0.1683 0.8025 1.0
H H2 4 0.1637 0.0243 0.2919 1.0
H H3 4 0.1958 0.7308 0.9946 1.0
H H4 4 0.2046 0.0464 0.5593 1.0
H H5 4 0.2418 0.2913 0.7694 1.0
H H6 4 0.2477 0.2117 0.9113 1.0
C C7 4 0.1151 0.9207 0.2540 1.0
C C8 4 0.1335 0.9247 0.0881 1.0
C C9 4 0.1430 0.3891 0.1958 1.0
N N10 4 0.2190 0.1997 0.8154 1.0
O O11 4 0.0745 0.7717 0.0288 1.0
O O12 4 0.1774 0.2761 0.1156 1.0
O O13 4 0.2005 0.5214 0.7432 1.0
]
|
[0.349,0.374,0.357,0.32,0.217,0.421,0.393,0.393,0.208,0.457,0.281,0.521,0.521,0.444,0.444,0.487,0.417,0.305,0.486,0.305,1.0,0.594,0.507,0.47,0.376,0.31,0.283,0.274,0.265,0.255,0.238,0.235,0.209,0.176,0.174,0.145,0.131,0.13,0.128,0.126]
|
COD
|
2203050
|
C12H16CoN2O8
|
data_[Co1H16C12N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3367]
_cell_length_b [6.8936]
_cell_length_c [9.1801]
_cell_angle_alpha [99.3960]
_cell_angle_beta [105.2860]
_cell_angle_gamma [108.1780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH16C12(NO4)2]
_chemical_formula_sum '[Co1 H16 C12 N2 O8]'
_cell_volume [354.0869]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0068 0.9196 0.6778 1.0
H H2 2 0.0710 0.6850 0.8890 1.0
H H3 2 0.1710 0.3270 0.8540 1.0
H H4 2 0.2070 0.7500 0.0330 1.0
H H5 2 0.2118 0.6690 0.5855 1.0
H H6 2 0.2449 0.1948 0.5760 1.0
H H7 2 0.3680 0.2890 0.8840 1.0
H H8 2 0.4784 0.7979 0.8363 1.0
C C9 2 0.1549 0.1279 0.3412 1.0
C C10 2 0.2835 0.6569 0.3088 1.0
C C11 2 0.3052 0.1976 0.4940 1.0
C C12 2 0.3727 0.7230 0.6016 1.0
C C13 2 0.4529 0.7280 0.4749 1.0
C C14 2 0.4660 0.2010 0.2479 1.0
N N15 2 0.2325 0.1259 0.2189 1.0
O O16 2 0.0703 0.5619 0.2856 1.0
O O17 2 0.1535 0.7952 0.9590 1.0
O O18 2 0.2453 0.2675 0.9053 1.0
O O19 2 0.3730 0.7019 0.2062 1.0
]
|
[0.297,0.444,0.304,0.173,0.591,0.357,0.382,0.412,0.313,0.538,0.611,0.31,0.408,0.539,0.512,0.287,0.572,0.47,0.759,0.543,1.0,0.812,0.463,0.459,0.393,0.261,0.248,0.232,0.202,0.186,0.183,0.181,0.18,0.176,0.17,0.156,0.155,0.153,0.152,0.145]
|
COD
|
2011038
|
Ba4Bi3KO
|
data_[K4Ba16Bi12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.9600]
_cell_length_b [8.9600]
_cell_length_c [16.6170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KBa4Bi3O]
_chemical_formula_sum '[K4 Ba16 Bi12 O4]'
_cell_volume [1334.0393]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1.0
Ba Ba1 16 0.1560 0.3439 0.3452 1.0
Bi Bi2 8 0.1228 0.3772 0.0000 1.0
Bi Bi3 4 0.0000 0.0000 0.2500 1.0
O O4 4 0.0000 0.5000 0.2500 1.0
]
|
[0.838,0.427,0.608,0.751,0.797,0.511,0.658,0.918,0.675,0.607,0.937,0.814,0.396,0.63,0.695,0.484,0.393,0.976,0.853,0.593,1.0,0.985,0.93,0.869,0.53,0.454,0.441,0.4,0.328,0.313,0.256,0.235,0.222,0.22,0.208,0.18,0.171,0.167,0.113,0.094]
|
COD
|
2018825
|
C10H14
|
data_[H112C80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.5560]
_cell_length_b [15.9310]
_cell_length_c [7.7562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H7C5]
_chemical_formula_sum '[H112 C80]'
_cell_volume [1675.0339]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0247 0.2547 0.6630 1.0
H H1 16 0.0337 0.0664 0.5350 1.0
H H2 16 0.0531 0.2828 0.8560 1.0
H H3 16 0.0661 0.0467 0.8580 1.0
H H4 16 0.1016 0.2038 0.7790 1.0
H H5 16 0.1076 0.1205 0.4250 1.0
H H6 16 0.1200 0.3503 0.3700 1.0
C C7 16 0.0377 0.0295 0.9634 1.0
C C8 16 0.0378 0.0301 0.2770 1.0
C C9 16 0.0746 0.0588 0.1192 1.0
C C10 16 0.0814 0.2591 0.7544 1.0
C C11 16 0.0831 0.0632 0.4411 1.0
]
|
[0.601,0.533,0.451,0.32,0.386,0.583,0.874,0.159,0.939,0.437,0.397,0.814,0.857,0.719,0.707,0.977,0.779,0.506,0.693,0.842,1.0,0.991,0.655,0.651,0.553,0.553,0.522,0.313,0.268,0.25,0.197,0.167,0.146,0.135,0.134,0.13,0.126,0.124,0.121,0.111]
|
COD
|
2206136
|
C28H52Si4
|
data_[Si16H208C112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4_122]
_cell_length_a [13.9060]
_cell_length_b [13.9060]
_cell_length_c [16.2630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [98]
_chemical_formula_structural [SiH13C7]
_chemical_formula_sum '[Si16 H208 C112]'
_cell_volume [3144.8875]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.0225 0.6689 0.9617 1.0
H H1 16 0.0012 0.6705 0.2468 1.0
H H2 16 0.0267 0.6567 0.8156 1.0
H H3 16 0.0400 0.6738 0.3394 1.0
H H4 16 0.0494 0.3531 0.0918 1.0
H H5 16 0.0500 0.0579 0.7892 1.0
H H6 16 0.0551 0.6583 0.6629 1.0
H H7 16 0.0709 0.1952 0.9295 1.0
H H8 16 0.0898 0.2169 0.5424 1.0
H H9 16 0.0921 0.6644 0.4922 1.0
H H10 16 0.1291 0.1379 0.2288 1.0
H H11 16 0.1514 0.8073 0.1956 1.0
H H12 16 0.1649 0.1836 0.4217 1.0
H H13 16 0.1904 0.6912 0.5380 1.0
C C14 16 0.0050 0.2027 0.9499 1.0
C C15 16 0.0157 0.6051 0.8574 1.0
C C16 16 0.0319 0.5943 0.6577 1.0
C C17 16 0.0621 0.0804 0.5859 1.0
C C18 16 0.0636 0.1202 0.2127 1.0
C C19 16 0.1250 0.1551 0.5447 1.0
C C20 16 0.1470 0.8400 0.2489 1.0
]
|
[0.481,0.699,0.315,0.332,0.377,0.576,0.477,0.475,0.522,0.69,0.851,0.664,0.332,0.377,0.734,0.882,0.316,0.492,0.652,0.843,1.0,0.794,0.712,0.606,0.512,0.477,0.455,0.373,0.346,0.337,0.333,0.328,0.325,0.298,0.287,0.28,0.274,0.265,0.26,0.23]
|
COD
|
2216566
|
C7H8N2O2
|
data_[H32C28N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0420]
_cell_length_b [17.1970]
_cell_length_c [7.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7(NO)2]
_chemical_formula_sum '[H32 C28 N8 O8]'
_cell_volume [666.8340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1137 0.1159 0.0085 1.0
H H1 4 0.1390 0.5023 0.2470 1.0
H H2 4 0.1817 0.2486 0.0153 1.0
H H3 4 0.2340 0.0145 0.5760 1.0
H H4 4 0.3989 0.5290 0.6975 1.0
H H5 4 0.4424 0.1485 0.7094 1.0
H H6 4 0.4609 0.6094 0.1541 1.0
H H7 4 0.4915 0.7188 0.2757 1.0
C C8 4 0.0073 0.6490 0.5494 1.0
C C9 4 0.0320 0.2285 0.9553 1.0
C C10 4 0.0930 0.6363 0.1247 1.0
C C11 4 0.1486 0.7210 0.1283 1.0
C C12 4 0.2291 0.6186 0.6415 1.0
C C13 4 0.3693 0.7480 0.7195 1.0
C C14 4 0.4103 0.6685 0.7278 1.0
N N15 4 0.2762 0.5086 0.1785 1.0
N N16 4 0.3041 0.5896 0.1523 1.0
O O17 4 0.1350 0.1099 0.3983 1.0
O O18 4 0.2578 0.5402 0.6456 1.0
]
|
[0.413,0.266,0.849,0.62,0.227,0.427,0.303,0.235,0.413,0.424,0.172,0.263,0.256,0.498,0.214,0.257,0.462,0.229,0.14,0.643,1.0,0.55,0.355,0.284,0.274,0.269,0.268,0.228,0.217,0.204,0.183,0.181,0.172,0.157,0.156,0.148,0.142,0.125,0.108,0.101]
|
COD
|
2220931
|
C5H8N4S
|
data_[H64C40S8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7731]
_cell_length_b [14.4354]
_cell_length_c [12.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C5SN4]
_chemical_formula_sum '[H64 C40 S8 N32]'
_cell_volume [1435.2052]
_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
[
H H0 8 0.0523 0.5550 0.4199 1.0
H H1 8 0.0797 0.5820 0.9635 1.0
H H2 8 0.0800 0.6293 0.2657 1.0
H H3 8 0.0865 0.6033 0.0836 1.0
H H4 8 0.0879 0.1119 0.4771 1.0
H H5 8 0.1865 0.2208 0.6872 1.0
H H6 8 0.2057 0.0627 0.7006 1.0
H H7 8 0.2427 0.6296 0.3110 1.0
C C8 8 0.0165 0.2006 0.9054 1.0
C C9 8 0.0344 0.6203 0.0184 1.0
C C10 8 0.0907 0.0564 0.8458 1.0
C C11 8 0.1436 0.1922 0.7469 1.0
C C12 8 0.1564 0.0978 0.7537 1.0
S S13 8 0.0809 0.7397 0.9904 1.0
N N14 8 0.0212 0.1090 0.9226 1.0
N N15 8 0.0720 0.2467 0.8219 1.0
N N16 8 0.0949 0.5350 0.3638 1.0
N N17 8 0.1577 0.5951 0.2856 1.0
]
|
[0.415,0.154,0.211,0.306,0.298,0.871,0.539,0.346,0.519,0.399,0.98,0.136,0.364,0.892,0.551,0.266,0.289,0.619,0.624,0.681,1.0,0.978,0.55,0.538,0.514,0.43,0.396,0.36,0.354,0.303,0.301,0.297,0.273,0.248,0.247,0.244,0.244,0.211,0.211,0.197]
|
COD
|
2207374
|
Cs4Se9Sn3Sr
|
data_[Cs12Sr3Sn9Se27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.5280]
_cell_length_b [14.5280]
_cell_length_c [9.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Cs4Sr(SnSe3)3]
_chemical_formula_sum '[Cs12 Sr3 Sn9 Se27]'
_cell_volume [1770.2798]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 9 0.0045 0.5611 0.1771 1.0
Cs Cs1 3 0.0000 0.0000 0.8553 1.0
Sr Sr2 3 0.0000 0.0000 0.3186 1.0
Sn Sn3 9 0.0140 0.4419 0.7735 1.0
Se Se4 9 0.0245 0.4308 0.5115 1.0
Se Se5 9 0.0338 0.8387 0.1480 1.0
Se Se6 9 0.1718 0.0544 0.5419 1.0
]
|
[0.595,0.925,0.963,0.966,0.935,0.545,0.531,0.823,0.443,0.954,0.47,0.916,0.537,0.847,0.717,0.828,0.377,0.804,0.912,0.747,1.0,0.601,0.544,0.508,0.448,0.432,0.354,0.34,0.337,0.331,0.304,0.287,0.283,0.263,0.252,0.242,0.241,0.231,0.216,0.196]
|
COD
|
2018282
|
ScTe
|
data_[Sc4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0969]
_cell_length_b [4.0969]
_cell_length_c [13.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScTe]
_chemical_formula_sum '[Sc4 Te4]'
_cell_volume [197.7171]
_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
[
Sc Sc0 4 0.3333 0.6667 0.6183 1.0
Te Te1 2 0.0000 0.0000 0.0000 1.0
Te Te2 2 0.3333 0.6667 0.2500 1.0
]
|
[0.491,0.599,0.802,0.903,0.315,0.291,0.356,0.528,0.593,0.579,0.744,0.465,0.618,0.796,0.93,0.694,0.951,0.83,0.969,0.818,1.0,0.918,0.612,0.503,0.463,0.405,0.4,0.388,0.298,0.272,0.265,0.262,0.235,0.221,0.189,0.17,0.169,0.166,0.164,0.159]
|
COD
|
2213366
|
C9H7NO
|
data_[H28C36N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.9016]
_cell_length_b [5.8655]
_cell_length_c [8.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H7C9NO]
_chemical_formula_sum '[H28 C36 N4 O4]'
_cell_volume [700.6555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0356 0.1480 0.5420 1.0
H H1 4 0.0568 0.4610 0.8340 1.0
H H2 4 0.0805 0.4600 0.1830 1.0
H H3 4 0.0900 0.1300 0.0270 1.0
H H4 4 0.1626 0.6380 0.4660 1.0
H H5 4 0.1690 0.0070 0.3160 1.0
H H6 4 0.2190 0.2160 0.6530 1.0
C C7 4 0.0264 0.3542 0.1862 1.0
C C8 4 0.0326 0.1511 0.0993 1.0
C C9 4 0.0403 0.0078 0.6013 1.0
C C10 4 0.0530 0.5987 0.7777 1.0
C C11 4 0.1209 0.9581 0.6919 1.0
C C12 4 0.1288 0.7567 0.7807 1.0
C C13 4 0.2237 0.7600 0.8492 1.0
C C14 4 0.2288 0.5972 0.4472 1.0
C C15 4 0.2327 0.9593 0.2984 1.0
N N16 4 0.2064 0.0779 0.7067 1.0
O O17 4 0.2334 0.4245 1.0000 1.0
]
|
[0.386,0.704,0.368,0.182,0.346,0.141,0.215,0.248,0.23,0.338,0.647,0.447,0.783,0.402,0.307,0.419,0.576,0.365,0.638,0.938,1.0,0.824,0.648,0.554,0.425,0.401,0.351,0.284,0.217,0.159,0.152,0.143,0.133,0.129,0.123,0.122,0.11,0.109,0.106,0.104]
|
COD
|
2223710
|
C8H20Br2N2
|
data_[H40C16Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8769]
_cell_length_b [8.4584]
_cell_length_c [11.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C4BrN]
_chemical_formula_sum '[H40 C16 Br4 N4]'
_cell_volume [556.0828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1820 0.5460 0.5190 1.0
H H1 4 0.2200 0.6370 0.3940 1.0
H H2 4 0.2670 0.7480 0.6440 1.0
H H3 4 0.2700 0.1900 0.5240 1.0
H H4 4 0.2720 0.1300 0.8600 1.0
H H5 4 0.2800 0.6380 0.0270 1.0
H H6 4 0.2920 0.1670 0.1140 1.0
H H7 4 0.4620 0.1860 0.6200 1.0
H H8 4 0.4760 0.6370 0.1260 1.0
H H9 4 0.4910 0.0440 0.8310 1.0
C C10 4 0.2945 0.5749 0.4538 1.0
C C11 4 0.3587 0.6983 0.0852 1.0
C C12 4 0.3697 0.2474 0.5693 1.0
C C13 4 0.3920 0.0708 0.8948 1.0
Br Br14 4 0.1024 0.5139 0.7978 1.0
N N15 4 0.4759 0.6740 0.5171 1.0
]
|
[0.238,0.343,0.374,0.335,0.288,0.293,0.654,0.566,0.506,0.483,0.226,0.387,0.579,0.543,0.667,0.365,0.29,0.464,0.639,0.375,1.0,0.871,0.783,0.745,0.66,0.648,0.638,0.615,0.579,0.576,0.572,0.561,0.543,0.542,0.537,0.536,0.499,0.498,0.497,0.462]
|
COD
|
2203063
|
C9H10O3
|
data_[H40C36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0930]
_cell_length_b [7.1230]
_cell_length_c [12.8875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10(C3O)3]
_chemical_formula_sum '[H40 C36 O12]'
_cell_volume [826.7954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0630 0.5580 0.7000 1.0
H H1 4 0.1170 0.1981 0.0227 1.0
H H2 4 0.1460 0.6200 0.0450 1.0
H H3 4 0.2181 0.1956 0.9595 1.0
H H4 4 0.2362 0.5784 0.3676 1.0
H H5 4 0.2609 0.0745 0.0717 1.0
H H6 4 0.3050 0.0590 0.6970 1.0
H H7 4 0.3600 0.1380 0.3600 1.0
H H8 4 0.4370 0.5550 0.7520 1.0
H H9 4 0.4750 0.6800 0.4910 1.0
C C10 4 0.0736 0.7193 0.8075 1.0
C C11 4 0.1799 0.1216 0.0022 1.0
C C12 4 0.1825 0.6526 0.4004 1.0
C C13 4 0.2439 0.6262 0.0657 1.0
C C14 4 0.2917 0.7356 0.0017 1.0
C C15 4 0.3424 0.5195 0.1567 1.0
C C16 4 0.4407 0.7398 0.0316 1.0
C C17 4 0.4611 0.1337 0.3763 1.0
C C18 4 0.4896 0.5235 0.1850 1.0
O O19 4 0.0518 0.1992 0.7105 1.0
O O20 4 0.0967 0.5315 0.4324 1.0
O O21 4 0.1347 0.6342 0.7502 1.0
]
|
[0.278,0.387,0.288,0.269,0.269,0.251,0.311,0.209,0.413,0.565,0.499,0.489,0.363,0.495,0.43,0.639,0.297,0.341,0.43,0.467,1.0,0.847,0.792,0.509,0.496,0.479,0.433,0.411,0.366,0.343,0.296,0.263,0.227,0.222,0.22,0.198,0.198,0.179,0.175,0.168]
|
COD
|
2312553
|
C14H10BrN3
|
data_[H40C56Br4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7734]
_cell_length_b [7.0554]
_cell_length_c [19.7544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H10C14BrN3]
_chemical_formula_sum '[H40 C56 Br4 N12]'
_cell_volume [1222.7943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0354 0.5389 0.4029 1.0
H H1 8 0.0689 0.5383 0.0769 1.0
H H2 8 0.1021 0.0376 0.8326 1.0
H H3 8 0.1209 0.0330 0.6927 1.0
H H4 8 0.2115 0.1363 0.2650 1.0
C C5 8 0.0038 0.0782 0.3837 1.0
C C6 8 0.0343 0.0783 0.0954 1.0
C C7 8 0.0668 0.5790 0.8509 1.0
C C8 8 0.0880 0.5823 0.6727 1.0
C C9 4 0.0492 0.2500 0.4122 1.0
C C10 4 0.0850 0.2500 0.0686 1.0
C C11 4 0.1174 0.7500 0.8236 1.0
C C12 4 0.1446 0.2500 0.4719 1.0
C C13 4 0.1925 0.2500 0.0132 1.0
C C14 4 0.2224 0.7500 0.7635 1.0
Br Br15 4 0.1535 0.7500 0.2555 1.0
N N16 4 0.1318 0.7500 0.6998 1.0
N N17 4 0.2171 0.2500 0.5196 1.0
N N18 4 0.2209 0.7500 0.4700 1.0
]
|
[0.302,0.346,0.225,0.319,0.378,0.706,0.187,0.457,0.455,0.362,0.502,0.274,0.457,0.343,0.7,0.302,0.471,0.585,0.671,0.578,1.0,0.82,0.78,0.778,0.74,0.527,0.46,0.447,0.415,0.389,0.371,0.326,0.298,0.293,0.29,0.289,0.283,0.238,0.23,0.218]
|
COD
|
2218775
|
C17H16Br2N2O2
|
data_[H64C68Br8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.3970]
_cell_length_b [4.4848]
_cell_length_c [17.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C17Br2(NO)2]
_chemical_formula_sum '[H64 C68 Br8 N8 O8]'
_cell_volume [1718.0267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0120 0.3535 0.7142 1.0
H H1 8 0.0317 0.1039 0.9704 1.0
H H2 8 0.0544 0.4222 0.0935 1.0
H H3 8 0.0653 0.1989 0.2730 1.0
H H4 8 0.0876 0.4701 0.3365 1.0
H H5 8 0.1185 0.2755 0.6988 1.0
H H6 8 0.1836 0.2885 0.0083 1.0
H H7 8 0.2144 0.1822 0.7087 1.0
C C8 8 0.0538 0.3395 0.3066 1.0
C C9 8 0.0704 0.1276 0.9735 1.0
C C10 8 0.0930 0.4556 0.0972 1.0
C C11 8 0.1117 0.3206 0.0390 1.0
C C12 8 0.1313 0.3627 0.6600 1.0
C C13 8 0.1701 0.3759 0.0463 1.0
C C14 8 0.1887 0.3076 0.6666 1.0
C C15 8 0.2070 0.4427 0.6091 1.0
C C16 4 0.0000 0.4814 0.7500 1.0
Br Br17 8 0.2135 0.8756 0.8810 1.0
N N18 8 0.0851 0.0101 0.4202 1.0
O O19 8 0.0364 0.1851 0.3657 1.0
]
|
[0.238,0.251,0.266,0.278,0.545,0.455,0.257,0.967,0.308,0.674,0.31,0.424,0.514,0.511,0.691,0.161,0.738,0.911,0.766,0.4,1.0,0.954,0.76,0.607,0.593,0.315,0.293,0.283,0.276,0.258,0.245,0.222,0.202,0.201,0.197,0.191,0.184,0.182,0.176,0.173]
|
COD
|
2014175
|
C8H12N22Ni
|
data_[Ni2H24C16N44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.5785]
_cell_length_b [9.5785]
_cell_length_c [9.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [NiH12(C4N11)2]
_chemical_formula_sum '[Ni2 H24 C16 N44]'
_cell_volume [891.1450]
_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
[
Ni Ni0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0347 0.2028 0.9400 1.0
H H2 8 0.0850 0.3506 0.9883 1.0
H H3 8 0.0891 0.3113 0.8317 1.0
C C4 8 0.0386 0.3001 0.9164 1.0
C C5 8 0.0741 0.2135 0.3123 1.0
N N6 8 0.0351 0.1108 0.2200 1.0
N N7 8 0.0786 0.1954 0.4505 1.0
N N8 8 0.1030 0.6461 0.8996 1.0
N N9 8 0.1165 0.3415 0.2766 1.0
N N10 8 0.1249 0.3137 0.5047 1.0
N N11 4 0.0000 0.0000 0.2899 1.0
]
|
[0.327,0.252,0.411,0.58,0.343,0.468,0.228,0.538,0.144,0.679,0.533,0.206,0.145,0.177,0.438,0.601,0.443,0.654,0.308,0.323,1.0,0.333,0.261,0.222,0.178,0.176,0.16,0.155,0.152,0.132,0.132,0.13,0.119,0.11,0.099,0.093,0.087,0.079,0.071,0.071]
|
COD
|
2202981
|
C10H12N2S4
|
data_[H24C20S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0670]
_cell_length_b [14.0990]
_cell_length_c [9.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5S2N]
_chemical_formula_sum '[H24 C20 S8 N4]'
_cell_volume [656.3966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1306 0.5891 0.0470 1.0
H H1 4 0.1482 0.1749 0.3314 1.0
H H2 4 0.2047 0.5052 0.9697 1.0
H H3 4 0.2637 0.0006 0.7960 1.0
H H4 4 0.3266 0.0871 0.7182 1.0
H H5 4 0.3958 0.7101 0.9997 1.0
C C6 4 0.1387 0.5205 0.0416 1.0
C C7 4 0.2218 0.2276 0.4037 1.0
C C8 4 0.3280 0.0184 0.7242 1.0
C C9 4 0.3430 0.1295 0.0776 1.0
C C10 4 0.4796 0.2484 0.5005 1.0
S S11 4 0.0462 0.1876 0.9323 1.0
S S12 4 0.3322 0.0227 0.1708 1.0
N N13 4 0.4469 0.6697 0.3982 1.0
]
|
[0.331,0.231,0.526,0.294,0.437,0.823,0.42,0.178,0.594,0.396,0.488,0.323,0.353,0.207,0.687,0.873,0.139,0.429,0.507,0.505,1.0,0.603,0.545,0.529,0.472,0.423,0.397,0.394,0.383,0.349,0.329,0.299,0.243,0.233,0.228,0.224,0.208,0.208,0.207,0.2]
|
COD
|
2205771
|
C28H16F12Sn
|
data_[Sn2H32C56F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [14.7480]
_cell_length_b [14.7480]
_cell_length_c [6.4650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [SnH16(C7F3)4]
_chemical_formula_sum '[Sn2 H32 C56 F24]'
_cell_volume [1406.1602]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.0487 0.2458 0.5504 1.0
H H2 8 0.0842 0.1182 0.3568 1.0
H H3 8 0.1420 0.1516 0.9500 1.0
H H4 8 0.1871 0.7303 0.2436 1.0
C C5 8 0.0085 0.2250 0.4501 1.0
C C6 8 0.0298 0.1486 0.3341 1.0
C C7 8 0.0302 0.8825 0.1842 1.0
C C8 8 0.0727 0.7296 0.4162 1.0
C C9 8 0.0951 0.6483 0.5429 1.0
C C10 8 0.1114 0.8372 0.1503 1.0
C C11 8 0.1327 0.7607 0.2663 1.0
F F12 8 0.0294 0.5891 0.5663 0.681
F F13 8 0.0338 0.6269 0.6830 0.319
F F14 8 0.0740 0.3907 0.0700 0.319
F F15 8 0.1044 0.3339 0.0350 0.681
F F16 8 0.1202 0.6724 0.7340 0.681
F F17 8 0.1623 0.3277 0.8550 0.319
]
|
[0.213,0.471,0.371,0.189,0.317,0.462,0.665,0.306,0.3,0.831,0.633,0.559,0.268,0.559,0.649,0.805,0.433,0.831,0.665,0.902,1.0,0.702,0.671,0.317,0.3,0.275,0.258,0.241,0.225,0.221,0.214,0.199,0.195,0.192,0.189,0.188,0.181,0.181,0.169,0.153]
|
COD
|
3500096
|
C6H6BNO4
|
data_[B4H24C24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1432]
_cell_length_b [7.6307]
_cell_length_c [12.1977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH6C6NO4]
_chemical_formula_sum '[B4 H24 C24 N4 O16]'
_cell_volume [734.9575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1102 0.7435 0.9859 1.0
H H1 4 0.0570 0.0940 0.5943 1.0
H H2 4 0.0663 0.5170 0.3152 1.0
H H3 4 0.1930 0.2430 0.3015 1.0
H H4 4 0.2420 0.6600 0.1281 1.0
H H5 4 0.3491 0.5650 0.6422 1.0
H H6 4 0.4010 0.1340 0.4551 1.0
C C7 4 0.1514 0.0280 0.8800 1.0
C C8 4 0.1942 0.5717 0.4799 1.0
C C9 4 0.2266 0.1898 0.8710 1.0
C C10 4 0.3145 0.5024 0.5718 1.0
C C11 4 0.3483 0.2439 0.4616 1.0
C C12 4 0.3889 0.1578 0.0604 1.0
N N13 4 0.4790 0.7231 0.3443 1.0
O O14 4 0.0168 0.1939 0.6023 1.0
O O15 4 0.1607 0.6314 0.0757 1.0
O O16 4 0.3944 0.6499 0.8582 1.0
O O17 4 0.4562 0.6444 0.2533 1.0
]
|
[0.349,0.916,0.55,0.405,0.558,0.729,0.309,0.405,0.211,0.567,0.166,0.25,0.361,0.312,0.309,0.489,0.459,0.657,0.427,0.408,1.0,0.588,0.366,0.321,0.292,0.288,0.262,0.252,0.215,0.212,0.207,0.205,0.204,0.202,0.2,0.199,0.199,0.184,0.165,0.164]
|
COD
|
2233560
|
C10H7BrN2
|
data_[H28C40Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3971]
_cell_length_b [11.2370]
_cell_length_c [9.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10BrN2]
_chemical_formula_sum '[H28 C40 Br4 N8]'
_cell_volume [910.2775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0531 0.0623 0.4063 1.0
H H1 4 0.0607 0.2426 0.6338 1.0
H H2 4 0.2109 0.7400 0.5124 1.0
H H3 4 0.3158 0.5076 0.9234 1.0
H H4 4 0.3435 0.1674 0.1519 1.0
H H5 4 0.3511 0.0590 0.0547 1.0
H H6 4 0.3656 0.6336 0.7540 1.0
C C7 4 0.0297 0.2150 0.0511 1.0
C C8 4 0.0363 0.1011 0.8694 1.0
C C9 4 0.0598 0.0257 0.7649 1.0
C C10 4 0.0709 0.0096 0.3397 1.0
C C11 4 0.1290 0.6384 0.6422 1.0
C C12 4 0.1354 0.1517 0.9932 1.0
C C13 4 0.2297 0.5310 0.8493 1.0
C C14 4 0.2599 0.6060 0.7491 1.0
C C15 4 0.3185 0.1418 0.0559 1.0
C C16 4 0.4137 0.2128 0.9824 1.0
Br Br17 4 0.2739 0.5292 0.2637 1.0
N N18 4 0.1261 0.7068 0.5298 1.0
N N19 4 0.4890 0.2337 0.4262 1.0
]
|
[0.27,0.314,0.298,0.35,0.301,0.354,0.683,0.358,0.529,0.301,0.433,0.414,0.576,0.319,0.403,0.204,0.468,0.519,0.321,0.453,1.0,0.723,0.703,0.596,0.557,0.479,0.473,0.452,0.451,0.446,0.445,0.423,0.419,0.406,0.395,0.367,0.355,0.348,0.341,0.336]
|
COD
|
2207152
|
C6H20Ge4MnN2Se10
|
data_[Mn2Ge8H36C12Se20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.5590]
_cell_length_b [9.5590]
_cell_length_c [14.8080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [MnGe4H18C6(Se5N)2]
_chemical_formula_sum '[Mn2 Ge8 H36 C12 Se20 N4]'
_cell_volume [1353.0733]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.2500 1.0
Ge Ge1 8 0.0831 0.1774 0.0890 1.0
H H2 8 0.0096 0.6322 0.6463 0.75
H H3 8 0.0351 0.1566 0.5866 0.75
H H4 8 0.0719 0.6942 0.7357 0.75
H H5 8 0.0721 0.1014 0.3914 0.75
H H6 8 0.0835 0.3429 0.8198 0.75
H H7 8 0.0998 0.8214 0.5281 0.75
C C8 8 0.0454 0.8886 0.5611 0.75
C C9 8 0.0650 0.6120 0.6990 0.75
Se Se10 8 0.0969 0.7275 0.0003 1.0
Se Se11 8 0.1516 0.6855 0.3259 1.0
Se Se12 4 0.0000 0.0000 0.1857 1.0
N N13 2 0.0000 0.0000 0.5000 1.0
N N14 2 0.0000 0.5000 0.7500 1.0
]
|
[0.669,0.41,0.633,0.987,0.576,0.987,0.882,0.742,0.225,0.225,0.533,0.932,0.848,0.629,0.97,0.431,0.355,0.305,0.382,0.617,1.0,0.939,0.771,0.298,0.284,0.283,0.273,0.253,0.188,0.185,0.182,0.181,0.175,0.174,0.172,0.172,0.168,0.157,0.156,0.148]
|
COD
|
2222070
|
C5H5AgN2O4
|
data_[Ag8H40C40N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3509]
_cell_length_b [3.6232]
_cell_length_c [21.2600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH5C5(NO2)2]
_chemical_formula_sum '[Ag8 H40 C40 N16 O32]'
_cell_volume [1457.0642]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0549 0.1811 0.0569 1.0
H H1 8 0.0179 0.4222 0.3325 1.0
H H2 8 0.0939 0.4967 0.2652 1.0
H H3 8 0.1661 0.1380 0.9758 1.0
H H4 8 0.1981 0.2330 0.8009 1.0
H H5 8 0.2380 0.0694 0.9040 1.0
C C6 8 0.0622 0.4738 0.8479 1.0
C C7 8 0.0818 0.3638 0.9132 1.0
C C8 8 0.1074 0.4290 0.8079 1.0
C C9 8 0.1503 0.2112 0.9333 1.0
C C10 8 0.1932 0.1714 0.8905 1.0
N N11 8 0.1545 0.1759 0.6576 1.0
N N12 8 0.1715 0.2779 0.8292 1.0
O O13 8 0.0393 0.3999 0.9520 1.0
O O14 8 0.1044 0.0108 0.6728 1.0
O O15 8 0.1552 0.2094 0.5985 1.0
O O16 8 0.2031 0.3092 0.6988 1.0
]
|
[0.94,0.383,0.575,0.755,0.963,0.962,0.375,0.718,0.659,0.57,0.688,0.888,0.361,0.597,0.483,0.949,0.789,0.418,0.689,0.583,1.0,0.86,0.768,0.488,0.424,0.386,0.37,0.331,0.298,0.294,0.256,0.254,0.243,0.213,0.206,0.185,0.174,0.168,0.155,0.15]
|
COD
|
2224353
|
C5H4Cl2N2O
|
data_[H32C40N16Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.5157]
_cell_length_b [15.9127]
_cell_length_c [13.5175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H4C5N2Cl2O]
_chemical_formula_sum '[H32 C40 N16 Cl16 O8]'
_cell_volume [1401.5266]
_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
[
H H0 16 0.1203 0.0379 0.6801 1.0
H H1 8 0.0000 0.0300 0.5801 1.0
H H2 8 0.0000 0.2257 0.9573 1.0
C C3 8 0.0000 0.0553 0.6446 1.0
C C4 8 0.0000 0.1854 0.1076 1.0
C C5 8 0.0000 0.1945 0.7197 1.0
C C6 8 0.0000 0.2150 0.2013 1.0
C C7 8 0.0000 0.2431 0.0268 1.0
N N8 8 0.0000 0.1468 0.6345 1.0
N N9 8 0.0000 0.1757 0.5404 1.0
Cl Cl10 8 0.0000 0.0798 0.0814 1.0
Cl Cl11 8 0.0000 0.1520 0.3036 1.0
O O12 8 0.0000 0.1620 0.8023 1.0
]
|
[0.329,0.683,0.381,0.248,0.807,0.739,0.506,0.489,0.603,0.753,0.876,0.891,0.724,0.281,0.646,0.387,0.639,0.559,0.443,0.805,1.0,0.327,0.115,0.091,0.086,0.085,0.078,0.063,0.063,0.062,0.062,0.061,0.057,0.056,0.052,0.05,0.049,0.047,0.043,0.042]
|
COD
|
2011750
|
Cl5CoCs3
|
data_[Cs12Co4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0793]
_cell_length_b [9.0793]
_cell_length_c [14.4862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3CoCl5]
_chemical_formula_sum '[Cs12 Co4 Cl20]'
_cell_volume [1194.1509]
_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 0.1622 0.6622 0.5000 1.0
Cs Cs1 4 0.0000 0.0000 0.2500 1.0
Co Co2 4 0.0000 0.5000 0.2500 1.0
Cl Cl3 16 0.1422 0.3578 0.6571 1.0
Cl Cl4 4 0.0000 0.0000 0.0000 1.0
]
|
[0.821,0.559,0.886,0.445,0.689,0.66,0.416,0.471,0.955,0.639,0.733,0.888,0.881,0.955,0.973,0.424,0.683,0.754,0.905,0.921,1.0,0.689,0.546,0.53,0.472,0.419,0.407,0.332,0.331,0.272,0.272,0.234,0.206,0.174,0.131,0.092,0.091,0.083,0.082,0.066]
|
COD
|
2226522
|
C12H36N3O15S6Tl
|
data_[Tl3H108C36S18N9O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7207]
_cell_length_b [11.7207]
_cell_length_c [19.2090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TlH36C12S6(NO5)3]
_chemical_formula_sum '[Tl3 H108 C36 S18 N9 O45]'
_cell_volume [2285.2962]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 3 0.0000 0.0000 0.0000 1.0
H H1 18 0.0005 0.7684 0.8022 1.0
H H2 18 0.0175 0.2078 0.3843 1.0
H H3 18 0.0197 0.6253 0.9701 1.0
H H4 18 0.0221 0.7384 0.4848 1.0
H H5 18 0.0302 0.4057 0.4884 1.0
H H6 18 0.0459 0.7645 0.6807 1.0
C C7 18 0.0110 0.2970 0.1641 1.0
C C8 18 0.0117 0.7354 0.6347 1.0
S S9 18 0.0636 0.4707 0.7525 1.0
N N10 6 0.0000 0.0000 0.2520 1.0
N N11 6 0.0000 0.0000 0.4806 0.5
O O12 18 0.0035 0.8951 0.2526 1.0
O O13 18 0.0081 0.9001 0.4746 0.5
O O14 18 0.0419 0.8632 0.9396 1.0
]
|
[0.464,0.62,0.411,0.987,0.899,0.332,0.907,0.479,0.324,0.74,0.62,0.719,0.744,0.411,0.201,0.65,0.228,0.979,0.81,0.906,1.0,0.703,0.643,0.496,0.484,0.477,0.463,0.453,0.442,0.44,0.413,0.375,0.372,0.372,0.371,0.362,0.358,0.32,0.318,0.315]
|
COD
|
2208447
|
As4Cs4Se8
|
data_[Cs8As8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1572]
_cell_length_b [14.8620]
_cell_length_c [11.2529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsAsSe2]
_chemical_formula_sum '[Cs8 As8 Se16]'
_cell_volume [1087.5344]
_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
[
Cs Cs0 4 0.2092 0.6065 0.9347 1.0
Cs Cs1 4 0.3133 0.2035 0.9556 1.0
As As2 4 0.0834 0.5609 0.3432 1.0
As As3 4 0.4584 0.5102 0.6678 1.0
Se Se4 4 0.1811 0.6766 0.2425 1.0
Se Se5 4 0.1893 0.6216 0.5633 1.0
Se Se6 4 0.2792 0.1003 0.2470 1.0
Se Se7 4 0.3387 0.0923 0.6493 1.0
]
|
[0.616,0.278,0.392,0.388,0.72,0.36,0.777,0.314,0.639,0.309,0.547,0.449,0.597,0.935,0.355,0.635,0.694,0.572,0.439,0.32,1.0,0.862,0.782,0.743,0.646,0.535,0.506,0.471,0.464,0.459,0.354,0.343,0.332,0.322,0.319,0.314,0.295,0.288,0.287,0.275]
|
COD
|
2207077
|
CH8AsN3O4
|
data_[As4H32C4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1571]
_cell_length_b [13.7052]
_cell_length_c [7.7208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH8CN3O4]
_chemical_formula_sum '[As4 H32 C4 N12 O16]'
_cell_volume [651.2224]
_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
[
As As0 4 0.0434 0.1330 0.6044 1.0
H H1 4 0.0288 0.7160 0.1419 1.0
H H2 4 0.1322 0.5593 0.5326 1.0
H H3 4 0.1330 0.5708 0.3408 1.0
H H4 4 0.2406 0.0367 0.4556 1.0
H H5 4 0.3846 0.1759 0.1772 1.0
H H6 4 0.3930 0.1576 0.8803 1.0
H H7 4 0.4140 0.6119 0.6988 1.0
H H8 4 0.4273 0.6418 0.2130 1.0
C C9 4 0.3893 0.6203 0.4539 1.0
N N10 4 0.1955 0.5786 0.4409 1.0
N N11 4 0.4806 0.6312 0.6086 1.0
N N12 4 0.4890 0.6494 0.3135 1.0
O O13 4 0.1065 0.6763 0.0697 1.0
O O14 4 0.1094 0.5495 0.8040 1.0
O O15 4 0.1328 0.2216 0.7332 1.0
O O16 4 0.2749 0.0831 0.5238 1.0
]
|
[0.523,0.423,0.316,0.437,0.16,0.214,0.451,0.322,0.855,0.466,0.513,0.634,0.301,0.508,0.632,0.415,0.708,0.686,0.87,0.924,1.0,0.866,0.76,0.529,0.519,0.433,0.401,0.385,0.377,0.37,0.353,0.351,0.335,0.304,0.297,0.294,0.293,0.287,0.287,0.281]
|
COD
|
2105094
|
C3H7NO3
|
data_[H28C12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8424]
_cell_length_b [8.9832]
_cell_length_c [10.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C3NO3]
_chemical_formula_sum '[H28 C12 N4 O12]'
_cell_volume [437.6409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0968 0.6148 0.1626 1.0
H H1 4 0.1885 0.7076 0.0681 1.0
H H2 4 0.1909 0.5693 0.4094 1.0
H H3 4 0.3754 0.5903 0.1391 1.0
H H4 4 0.3952 0.2381 0.5506 1.0
H H5 4 0.4077 0.1062 0.1197 1.0
H H6 4 0.4508 0.1892 0.7660 1.0
C C7 4 0.1659 0.6071 0.7544 1.0
C C8 4 0.3812 0.7332 0.7544 1.0
C C9 4 0.4806 0.6939 0.3874 1.0
N N10 4 0.2467 0.6588 0.1449 1.0
O O11 4 0.0694 0.1114 0.8312 1.0
O O12 4 0.2487 0.6520 0.4377 1.0
O O13 4 0.2499 0.5088 0.8413 1.0
]
|
[0.465,0.393,0.332,0.346,0.429,0.306,0.543,0.423,0.497,0.34,0.303,0.457,0.562,0.446,0.718,0.471,0.838,0.678,0.676,0.626,1.0,0.749,0.68,0.546,0.482,0.454,0.417,0.398,0.387,0.378,0.352,0.287,0.265,0.259,0.241,0.239,0.201,0.188,0.181,0.167]
|
COD
|
2231483
|
C5H3Cl2N
|
data_[H12C20N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [3.8050]
_cell_length_b [14.1960]
_cell_length_c [10.6800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H3C5NCl2]
_chemical_formula_sum '[H12 C20 N4 Cl8]'
_cell_volume [572.3131]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1380 0.4860 0.0570 0.5
H H1 8 0.1880 0.8441 0.3439 1.0
C C2 8 0.1017 0.0658 0.3090 1.0
C C3 8 0.1029 0.0976 0.8081 1.0
C C4 8 0.2049 0.0155 0.8672 0.5
N N5 8 0.2049 0.0155 0.8672 0.5
Cl Cl6 8 0.2308 0.1704 0.3846 1.0
]
|
[0.403,0.376,0.728,0.555,0.646,0.729,0.95,0.903,0.31,0.613,0.398,0.271,0.358,0.468,0.712,0.276,0.934,0.58,0.62,0.613,1.0,0.648,0.48,0.272,0.271,0.252,0.25,0.235,0.213,0.209,0.199,0.188,0.18,0.173,0.163,0.163,0.16,0.158,0.146,0.144]
|
COD
|
2014109
|
C7H8Br3N
|
data_[H32C28Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4633]
_cell_length_b [15.0136]
_cell_length_c [8.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7Br3N]
_chemical_formula_sum '[H32 C28 Br12 N4]'
_cell_volume [966.6207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0111 0.7245 0.6961 1.0
H H1 4 0.0717 0.6243 0.3395 1.0
H H2 4 0.1272 0.5818 0.6631 1.0
H H3 4 0.2374 0.2220 0.6192 1.0
H H4 4 0.2508 0.1186 0.6675 1.0
H H5 4 0.2800 0.5966 0.3942 1.0
H H6 4 0.4366 0.5528 0.7433 1.0
H H7 4 0.4970 0.1995 0.1150 1.0
C C8 4 0.1363 0.7125 0.7285 1.0
C C9 4 0.1951 0.6267 0.3117 1.0
C C10 4 0.2053 0.6277 0.7093 1.0
C C11 4 0.2516 0.7211 0.2952 1.0
C C12 4 0.3043 0.1658 0.6097 1.0
C C13 4 0.3885 0.6103 0.7576 1.0
C C14 4 0.4995 0.1776 0.6730 1.0
Br Br15 4 0.1983 0.5680 0.1128 1.0
Br Br16 4 0.2705 0.0962 0.0096 1.0
Br Br17 4 0.2876 0.1322 0.3906 1.0
N N18 4 0.4282 0.7410 0.3434 1.0
]
|
[0.268,0.465,0.299,0.512,0.582,0.34,0.35,0.303,0.567,0.582,0.208,0.457,0.37,0.433,0.91,0.629,0.549,0.687,0.332,0.434,1.0,0.543,0.524,0.428,0.428,0.391,0.389,0.36,0.354,0.348,0.323,0.31,0.31,0.304,0.3,0.289,0.285,0.282,0.28,0.268]
|
COD
|
2011650
|
C7H9N3S
|
data_[H36C28S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9231]
_cell_length_b [5.4888]
_cell_length_c [12.3788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7SN3]
_chemical_formula_sum '[H36 C28 S4 N12]'
_cell_volume [809.8244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0470 0.7070 0.4594 1.0
H H1 4 0.0870 0.1120 0.4230 1.0
H H2 4 0.1660 0.5510 0.8690 1.0
H H3 4 0.2250 0.0150 0.5930 1.0
H H4 4 0.2313 0.1498 0.7942 1.0
H H5 4 0.3359 0.1033 0.9552 1.0
H H6 4 0.3684 0.5311 0.6787 1.0
H H7 4 0.4540 0.7315 0.4791 1.0
H H8 4 0.4716 0.0158 0.3405 1.0
C C9 4 0.1474 0.7346 0.5839 1.0
C C10 4 0.2802 0.0144 0.8035 1.0
C C11 4 0.2900 0.6551 0.2217 1.0
C C12 4 0.3420 0.5137 0.3991 1.0
C C13 4 0.3614 0.6471 0.7351 1.0
C C14 4 0.4125 0.7115 0.4131 1.0
C C15 4 0.4226 0.6195 0.8310 1.0
S S16 4 0.0992 0.0112 0.1502 1.0
N N17 4 0.1011 0.6998 0.9887 1.0
N N18 4 0.1440 0.0007 0.4315 1.0
N N19 4 0.2292 0.6205 0.1224 1.0
]
|
[0.381,0.523,0.313,0.447,0.24,0.579,0.614,0.523,0.366,0.255,0.567,0.32,0.369,0.447,0.709,0.78,0.99,0.607,0.165,0.352,1.0,0.947,0.946,0.941,0.914,0.866,0.791,0.789,0.763,0.755,0.75,0.712,0.707,0.68,0.675,0.667,0.65,0.613,0.598,0.597]
|
COD
|
1560828
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7200]
_cell_length_b [8.8890]
_cell_length_c [12.9120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1000.7952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2225 0.1908 0.0015 1.0
P P1 4 0.0096 0.5063 0.7026 1.0
P P2 4 0.1852 0.7447 0.5000 1.0
P P3 4 0.2529 0.5468 0.1654 1.0
P P4 4 0.2750 0.5517 0.8359 1.0
P P5 4 0.4923 0.0031 0.8279 1.0
O O6 4 0.0312 0.6861 0.9937 1.0
O O7 4 0.0851 0.1197 0.8519 1.0
O O8 4 0.0883 0.1167 0.1496 1.0
O O9 4 0.0884 0.5702 0.2072 1.0
O O10 4 0.1304 0.6000 0.7711 1.0
O O11 4 0.2093 0.5807 0.4992 1.0
O O12 4 0.2671 0.0965 0.3841 1.0
O O13 4 0.2760 0.6923 0.1002 1.0
O O14 4 0.2790 0.0942 0.6096 1.0
O O15 4 0.2953 0.6863 0.9117 1.0
O O16 4 0.3621 0.5797 0.2586 1.0
O O17 4 0.4126 0.5830 0.7635 1.0
O O18 4 0.4165 0.1158 0.1221 1.0
O O19 4 0.4216 0.1247 0.8879 1.0
]
|
[0.27,0.341,0.275,0.272,0.572,0.672,0.524,0.466,0.344,0.523,0.668,0.569,0.634,0.915,0.481,0.674,0.472,0.705,0.894,0.914,1.0,0.717,0.712,0.62,0.547,0.54,0.533,0.528,0.527,0.503,0.469,0.457,0.388,0.384,0.376,0.373,0.371,0.364,0.355,0.338]
|
COD
|
2209106
|
C4H6I2N2Zn
|
data_[Zn4H24C16I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.7049]
_cell_length_b [11.3913]
_cell_length_c [10.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZnH6C4(IN)2]
_chemical_formula_sum '[Zn4 H24 C16 I8 N8]'
_cell_volume [1042.3812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.4647 0.2500 1.0
H H1 16 0.0899 0.1319 0.5395 1.0
H H2 8 0.0000 0.2064 0.6458 1.0
C C3 8 0.0000 0.1787 0.5595 1.0
C C4 8 0.0000 0.2733 0.0323 1.0
I I5 8 0.2475 0.0750 0.2500 1.0
N N6 8 0.0000 0.3449 0.1050 1.0
]
|
[0.588,0.379,0.804,0.471,0.746,0.621,0.58,0.716,0.344,0.405,0.596,0.768,0.48,0.861,0.286,0.681,0.916,0.547,0.959,0.798,1.0,0.685,0.589,0.565,0.481,0.475,0.403,0.397,0.389,0.319,0.289,0.286,0.263,0.258,0.247,0.237,0.234,0.224,0.203,0.175]
|
COD
|
2220839
|
C20H14F4N4
|
data_[H28C40N8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6370]
_cell_length_b [7.7830]
_cell_length_c [12.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10(NF)2]
_chemical_formula_sum '[H28 C40 N8 F8]'
_cell_volume [870.4983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0053 0.7024 0.7496 1.0
H H1 4 0.0675 0.0738 0.6230 1.0
H H2 4 0.1188 0.2036 0.3423 1.0
H H3 4 0.2674 0.7286 0.8951 1.0
H H4 4 0.4201 0.2127 0.3128 1.0
H H5 4 0.4266 0.5591 0.2689 1.0
H H6 4 0.4953 0.7019 0.4956 1.0
C C7 4 0.0373 0.0904 0.9101 1.0
C C8 4 0.0793 0.1847 0.8148 1.0
C C9 4 0.0951 0.5132 0.6055 1.0
C C10 4 0.1317 0.0740 0.0184 1.0
C C11 4 0.1565 0.0426 0.6721 1.0
C C12 4 0.2587 0.5548 0.1257 1.0
C C13 4 0.3004 0.6926 0.9713 1.0
C C14 4 0.3959 0.5941 0.1923 1.0
C C15 4 0.4367 0.7358 0.0307 1.0
C C16 4 0.4868 0.6855 0.1442 1.0
N N17 4 0.1868 0.0848 0.7771 1.0
N N18 4 0.2096 0.6014 0.0151 1.0
F F19 4 0.1942 0.5236 0.7091 1.0
F F20 4 0.2634 0.1457 0.0418 1.0
]
|
[0.281,0.334,0.212,0.402,0.248,0.199,0.459,0.275,0.384,0.63,0.759,0.254,0.212,0.213,0.43,0.224,0.333,0.387,0.548,0.126,1.0,0.329,0.314,0.256,0.248,0.233,0.22,0.218,0.215,0.185,0.153,0.151,0.146,0.139,0.126,0.125,0.109,0.105,0.104,0.103]
|
COD
|
2234188
|
C4H5Cl2HgN3
|
data_[Hg2H10C8N6Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.8317]
_cell_length_b [14.1366]
_cell_length_c [7.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HgH5C4N3Cl2]
_chemical_formula_sum '[Hg2 H10 C8 N6 Cl4]'
_cell_volume [380.6498]
_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
[
Hg Hg0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1185 0.1107 0.5984 1.0
H H2 4 0.2972 0.6915 0.8824 1.0
H H3 2 0.2054 0.2500 0.4444 1.0
C C4 4 0.0821 0.1677 0.6587 1.0
C C5 2 0.0775 0.7500 0.0879 1.0
C C6 2 0.1355 0.2500 0.5658 1.0
N N7 4 0.0202 0.6654 0.1677 1.0
N N8 2 0.1926 0.7500 0.9162 1.0
Cl Cl9 4 0.4453 0.0533 0.2436 1.0
]
|
[0.295,0.578,0.389,0.069,0.295,0.433,0.531,0.369,0.583,0.281,0.269,0.26,0.29,0.69,0.4,0.597,0.536,0.269,0.628,0.335,1.0,0.863,0.837,0.802,0.796,0.792,0.754,0.739,0.729,0.698,0.695,0.69,0.666,0.645,0.644,0.626,0.624,0.62,0.593,0.574]
|
COD
|
4105683
|
data_[V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.0160]
_cell_length_b [3.0160]
_cell_length_c [3.0160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [V]
_chemical_formula_sum '[V2]'
_cell_volume [27.4332]
_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 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
1562003
|
B5LiNa2O14P2
|
data_[Na4Li2B10P4O28]
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
B 2.0400 0.8500 0.4100
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 [8.2080]
_cell_length_b [9.1510]
_cell_length_c [8.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2LiB5(PO7)2]
_chemical_formula_sum '[Na4 Li2 B10 P4 O28]'
_cell_volume [565.0273]
_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 0.1659 0.7500 0.0417 1.0
Na Na1 2 0.3966 0.7500 0.4650 1.0
Li Li2 2 0.0144 0.2500 0.7154 1.0
B B3 2 0.0510 0.7500 0.6506 1.0
B B4 2 0.2656 0.2500 0.5453 1.0
B B5 2 0.2806 0.2500 0.0982 1.0
B B6 2 0.3895 0.7500 0.8005 1.0
B B7 2 0.4151 0.2500 0.8845 1.0
P P8 4 0.1534 0.0576 0.2731 1.0
O O9 4 0.0322 0.6182 0.7508 1.0
O O10 4 0.1555 0.6040 0.2673 1.0
O O11 4 0.1859 0.1187 0.1168 1.0
O O12 4 0.2981 0.1179 0.4514 1.0
O O13 2 0.0849 0.2500 0.5273 1.0
O O14 2 0.2274 0.7500 0.6582 1.0
O O15 2 0.2656 0.2500 0.9166 1.0
O O16 2 0.4104 0.2500 0.7209 1.0
O O17 2 0.4119 0.7500 0.9757 1.0
O O18 2 0.4630 0.2500 0.2318 1.0
]
|
[0.263,0.518,0.842,0.55,0.289,0.708,0.437,0.261,0.289,0.499,0.345,0.72,0.342,0.171,0.571,0.553,0.504,0.254,0.803,0.344,1.0,0.971,0.927,0.573,0.505,0.498,0.43,0.409,0.405,0.367,0.359,0.351,0.326,0.318,0.294,0.293,0.29,0.283,0.271,0.265]
|
COD
|
2104041
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2988]
_cell_length_b [6.5380]
_cell_length_c [6.6020]
_cell_angle_alpha [84.6600]
_cell_angle_beta [77.7000]
_cell_angle_gamma [77.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [218.1119]
_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 0.2423 0.1960 0.2997 1.0
Ti Ti1 2 0.2577 0.5980 0.9049 1.0
Si Si2 2 0.2403 0.1224 0.7951 1.0
Si Si3 2 0.2577 0.6997 0.3856 1.0
O O4 2 0.0142 0.1397 0.6581 1.0
O O5 2 0.1477 0.3055 0.9602 1.0
O O6 2 0.1932 0.6061 0.6178 1.0
O O7 2 0.3021 0.8880 0.8921 1.0
O O8 2 0.3541 0.5354 0.1997 1.0
O O9 2 0.4836 0.8452 0.3597 1.0
]
|
[0.739,0.733,0.33,0.625,0.624,0.628,0.826,0.826,0.852,0.857,0.831,0.926,0.784,0.735,0.741,0.398,0.7,0.682,0.401,0.683,1.0,0.976,0.879,0.716,0.671,0.659,0.641,0.638,0.611,0.595,0.583,0.573,0.557,0.556,0.54,0.536,0.536,0.53,0.524,0.499]
|
COD
|
1560903
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0090]
_cell_length_b [8.7390]
_cell_length_c [8.9650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1019.1919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2771 0.8100 1.0
P P1 8 0.1651 0.2366 0.4510 1.0
P P2 4 0.0000 0.3150 0.2449 1.0
P P3 4 0.1723 0.0000 0.0000 1.0
P P4 4 0.2019 0.5000 0.0000 1.0
O O5 8 0.0939 0.2147 0.3126 1.0
O O6 8 0.1128 0.2273 0.5963 1.0
O O7 8 0.1169 0.0811 0.8805 1.0
O O8 8 0.1482 0.4139 0.8828 1.0
O O9 8 0.2189 0.3908 0.4137 1.0
O O10 8 0.2473 0.1127 0.4169 1.0
O O11 4 0.0000 0.2909 0.0815 1.0
O O12 4 0.0000 0.4669 0.3117 1.0
]
|
[0.317,0.416,0.674,0.476,0.71,0.869,0.75,0.344,0.713,0.581,0.672,0.888,0.219,0.997,0.57,0.485,0.338,0.268,0.399,0.615,1.0,0.778,0.734,0.712,0.636,0.591,0.577,0.456,0.456,0.454,0.441,0.416,0.399,0.372,0.357,0.357,0.348,0.325,0.308,0.305]
|
COD
|
2105028
|
C4H6O4
|
data_[H12C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7844]
_cell_length_b [11.7510]
_cell_length_c [6.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3(CO)2]
_chemical_formula_sum '[H12 C8 O8]'
_cell_volume [265.7630]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1740 0.1270 0.9380 1.0
H H1 4 0.3090 0.2140 0.1400 1.0
H H2 4 0.3690 0.6390 0.4140 1.0
C C3 4 0.3662 0.1417 0.0871 1.0
C C4 4 0.4580 0.5507 0.0639 1.0
O O5 4 0.2181 0.6203 0.9794 1.0
O O6 4 0.3162 0.0487 0.2245 1.0
]
|
[0.485,0.332,0.283,0.65,0.714,0.352,0.69,0.343,0.302,0.516,0.644,0.998,0.167,0.327,0.696,0.98,0.185,0.577,0.411,0.581,1.0,0.409,0.374,0.301,0.275,0.272,0.271,0.265,0.203,0.19,0.167,0.16,0.156,0.147,0.146,0.14,0.138,0.127,0.126,0.125]
|
COD
|
2207083
|
Co2ErSi2
|
data_[Er2Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8740]
_cell_length_b [3.8740]
_cell_length_c [9.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Er(CoSi)2]
_chemical_formula_sum '[Er2 Co4 Si4]'
_cell_volume [145.6364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.0000 0.5000 0.2500 1.0
Si Si2 4 0.0000 0.0000 0.3745 1.0
]
|
[0.563,0.746,0.876,0.894,0.804,0.402,0.813,0.419,0.995,0.411,0.852,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.868,0.666,0.635,0.44,0.192,0.125,0.108,0.054,0.025,0.019,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2240227
|
C12H8MnN4S2
|
data_[Mn4H32C48S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6158]
_cell_length_b [16.2007]
_cell_length_c [10.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH8C12(SN2)2]
_chemical_formula_sum '[Mn4 H32 C48 S8 N16]'
_cell_volume [1317.5114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.4108 0.7500 1.0
H H1 8 0.0240 0.2605 0.0756 1.0
H H2 8 0.0992 0.3897 0.3878 1.0
H H3 8 0.1267 0.1012 0.7037 1.0
H H4 8 0.1350 0.1440 0.3713 1.0
C C5 8 0.0867 0.2654 0.3885 1.0
C C6 8 0.0878 0.2248 0.7199 1.0
C C7 8 0.1600 0.3420 0.3662 1.0
C C8 8 0.1770 0.1525 0.6882 1.0
C C9 8 0.1829 0.1958 0.3559 1.0
C C10 8 0.1959 0.4690 0.0481 1.0
S S11 8 0.2357 0.0911 0.0654 1.0
N N12 8 0.1457 0.4896 0.6286 1.0
N N13 8 0.1585 0.2996 0.6966 1.0
]
|
[0.343,0.446,0.705,0.595,0.539,0.84,0.854,0.403,0.75,0.476,0.969,0.85,0.878,0.639,0.648,0.535,0.628,0.441,0.343,0.715,1.0,0.834,0.698,0.673,0.672,0.669,0.663,0.659,0.624,0.604,0.603,0.561,0.553,0.547,0.529,0.504,0.481,0.476,0.454,0.419]
|
COD
|
2202329
|
C6H6Br3N
|
data_[H12C12Br6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3640]
_cell_length_b [6.5476]
_cell_length_c [8.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H6C6Br3N]
_chemical_formula_sum '[H12 C12 Br6 N2]'
_cell_volume [448.0666]
_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
[
H H0 4 0.2720 0.6370 0.9490 1.0
H H1 2 0.0701 0.7500 0.2700 1.0
H H2 2 0.1133 0.2500 0.5678 1.0
H H3 2 0.4190 0.7500 0.9370 1.0
H H4 2 0.4675 0.7500 0.6814 1.0
C C5 2 0.0040 0.7500 0.4823 1.0
C C6 2 0.0659 0.7500 0.6508 1.0
C C7 2 0.1122 0.7500 0.3858 1.0
C C8 2 0.2381 0.7500 0.7243 1.0
C C9 2 0.2834 0.7500 0.4622 1.0
C C10 2 0.3503 0.7500 0.6313 1.0
Br Br11 2 0.0791 0.2500 0.2146 1.0
Br Br12 2 0.2946 0.2500 0.9413 1.0
Br Br13 2 0.4347 0.7500 0.3326 1.0
N N14 2 0.3032 0.7500 0.9023 1.0
]
|
[0.247,0.476,0.247,0.503,0.432,0.559,0.396,0.39,0.454,0.528,0.504,0.599,0.638,0.937,0.824,0.741,0.813,0.838,0.744,0.636,1.0,0.507,0.48,0.439,0.362,0.354,0.351,0.338,0.337,0.313,0.268,0.253,0.226,0.206,0.199,0.193,0.188,0.181,0.181,0.18]
|
COD
|
2209543
|
C9H8O2
|
data_[H32C36O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2330]
_cell_length_b [5.8860]
_cell_length_c [18.1169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9O2]
_chemical_formula_sum '[H32 C36 O8]'
_cell_volume [744.9744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0532 0.6892 0.0093 1.0
H H1 4 0.1153 0.1245 0.7319 1.0
H H2 4 0.2166 0.0074 0.9207 1.0
H H3 4 0.2521 0.5122 0.6595 1.0
H H4 4 0.3698 0.6510 0.9463 1.0
H H5 4 0.4056 0.0948 0.2841 1.0
H H6 4 0.4097 0.1153 0.9082 1.0
H H7 4 0.4381 0.2421 0.0674 1.0
C C8 4 0.0946 0.5986 0.1039 1.0
C C9 4 0.1738 0.5169 0.2418 1.0
C C10 4 0.1748 0.6715 0.1838 1.0
C C11 4 0.2580 0.6132 0.6995 1.0
C C12 4 0.2645 0.5859 0.3146 1.0
C C13 4 0.3229 0.5132 0.3979 1.0
C C14 4 0.3491 0.5475 0.7734 1.0
C C15 4 0.3516 0.7027 0.8297 1.0
C C16 4 0.4236 0.7498 0.9143 1.0
O O17 4 0.0342 0.0978 0.5887 1.0
O O18 4 0.0954 0.7470 0.0515 1.0
]
|
[0.337,0.229,0.373,0.229,0.217,0.34,0.539,0.578,0.723,0.508,0.373,0.458,0.476,0.314,0.112,0.665,0.238,0.435,0.329,0.424,1.0,0.212,0.19,0.129,0.122,0.093,0.082,0.081,0.063,0.06,0.058,0.058,0.056,0.052,0.051,0.045,0.037,0.037,0.035,0.035]
|
COD
|
2234581
|
C12H4F4I2O2
|
data_[H4C12I2O2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7780]
_cell_length_b [6.3540]
_cell_length_c [10.0130]
_cell_angle_alpha [102.2950]
_cell_angle_beta [93.8610]
_cell_angle_gamma [97.7810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2C6IOF2]
_chemical_formula_sum '[H4 C12 I2 O2 F4]'
_cell_volume [354.1126]
_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
[
H H0 2 0.1296 0.9086 0.8737 1.0
H H1 2 0.2464 0.6719 0.9859 1.0
C C2 2 0.2763 0.9415 0.9239 1.0
C C3 2 0.3224 0.5732 0.4260 1.0
C C4 2 0.3440 0.8029 0.9908 1.0
C C5 2 0.3930 0.3726 0.3786 1.0
C C6 2 0.4266 0.1507 0.9255 1.0
C C7 2 0.4339 0.6981 0.5494 1.0
I I8 2 0.0505 0.6719 0.3197 1.0
O O9 2 0.3691 0.2830 0.8624 1.0
F F10 2 0.2901 0.2428 0.2593 1.0
F F11 2 0.3718 0.8922 0.6021 1.0
]
|
[0.29,0.253,0.367,0.208,0.253,0.342,0.495,0.416,0.393,0.293,0.316,0.305,0.374,0.422,0.323,0.285,0.362,0.551,0.548,0.248,1.0,0.795,0.726,0.697,0.686,0.588,0.576,0.565,0.529,0.502,0.481,0.48,0.446,0.431,0.421,0.385,0.383,0.344,0.333,0.332]
|
COD
|
2016251
|
C8H22Cl2N2Si3
|
data_[Si12H88C32N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.8227]
_cell_length_b [13.4226]
_cell_length_c [17.5317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Si3H22C8(NCl)2]
_chemical_formula_sum '[Si12 H88 C32 N8 Cl8]'
_cell_volume [1605.5246]
_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
[
Si Si0 8 0.2286 0.0932 0.6138 1.0
Si Si1 4 0.0000 0.4738 0.2500 1.0
H H2 8 0.0186 0.2299 0.6406 1.0
H H3 8 0.0245 0.3829 0.0202 1.0
H H4 8 0.0686 0.1307 0.8218 1.0
H H5 8 0.0700 0.2735 0.3265 1.0
H H6 8 0.0944 0.1504 0.9113 1.0
H H7 8 0.1027 0.0517 0.0536 1.0
H H8 8 0.1176 0.0698 0.1437 1.0
H H9 8 0.1302 0.2790 0.0379 1.0
H H10 8 0.1370 0.2441 0.2031 1.0
H H11 8 0.1898 0.4237 0.5918 1.0
H H12 8 0.2349 0.3593 0.9841 1.0
C C13 8 0.0068 0.1588 0.8675 1.0
C C14 8 0.0383 0.2916 0.2092 1.0
C C15 8 0.1510 0.3503 0.0290 1.0
C C16 8 0.1846 0.0422 0.0990 1.0
N N17 8 0.1168 0.3929 0.1921 1.0
Cl Cl18 8 0.1878 0.4296 0.8043 1.0
]
|
[0.112,0.146,0.268,0.54,0.372,0.213,0.278,0.448,0.579,0.565,0.183,0.37,0.295,0.658,0.502,0.754,0.267,0.197,0.3,0.326,1.0,0.945,0.895,0.796,0.702,0.688,0.687,0.673,0.637,0.625,0.607,0.605,0.559,0.548,0.515,0.513,0.501,0.494,0.49,0.484]
|
COD
|
2300197
|
F7K2Ta
|
data_[K8Ta4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0731]
_cell_length_b [5.9456]
_cell_length_c [12.1527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2TaF7]
_chemical_formula_sum '[K8 Ta4 F28]'
_cell_volume [727.8328]
_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 0.0362 0.7500 0.3282 1.0
K K1 4 0.1281 0.7500 0.9506 1.0
Ta Ta2 4 0.2426 0.2500 0.1315 1.0
F F3 8 0.0927 0.0334 0.1459 1.0
F F4 8 0.1405 0.5336 0.5548 1.0
F F5 8 0.2000 0.5477 0.7523 1.0
F F6 4 0.1634 0.2500 0.9799 1.0
]
|
[0.127,0.232,0.334,0.209,0.344,0.252,0.373,0.348,0.296,0.358,0.263,0.386,0.515,0.312,0.417,0.326,0.195,0.536,0.368,0.526,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2104458
|
BaF4Zn
|
data_[Ba4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1911]
_cell_length_b [14.5285]
_cell_length_c [5.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaZnF4]
_chemical_formula_sum '[Ba4 Zn4 F16]'
_cell_volume [355.4388]
_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 0.1476 0.9609 1.0
Zn Zn1 4 0.0000 0.4129 0.0000 1.0
F F2 4 0.0000 0.0772 0.5132 1.0
F F3 4 0.0000 0.3015 0.2009 1.0
F F4 4 0.0000 0.3331 0.7301 1.0
F F5 4 0.0000 0.4712 0.3255 1.0
]
|
[0.272,0.272,0.558,0.708,0.5,0.646,0.77,0.77,0.893,0.646,0.724,0.357,0.724,0.615,0.682,0.904,0.845,0.845,0.904,0.964,1.0,0.995,0.948,0.914,0.872,0.867,0.864,0.856,0.836,0.834,0.827,0.82,0.819,0.819,0.812,0.771,0.769,0.765,0.732,0.722]
|
COD
|
2022875
|
CsI4
|
data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1323]
_cell_length_b [8.8890]
_cell_length_c [11.0453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [901.9148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2230 0.1245 0.3049 1.0
I I1 4 0.0507 0.6434 0.9956 1.0
I I2 4 0.1725 0.5119 0.4510 1.0
I I3 4 0.3816 0.7093 0.3927 1.0
I I4 4 0.4394 0.0978 0.6798 1.0
]
|
[0.453,0.414,0.284,0.395,0.604,0.378,0.424,0.561,0.672,0.728,0.931,0.606,0.638,0.757,0.74,0.414,0.763,0.714,0.735,0.903,1.0,0.888,0.854,0.678,0.64,0.589,0.57,0.555,0.525,0.523,0.486,0.486,0.423,0.41,0.405,0.389,0.387,0.386,0.384,0.374]
|
COD
|
2015669
|
C6H8O3
|
data_[H32C24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8564]
_cell_length_b [7.9812]
_cell_length_c [10.1367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8(C2O)3]
_chemical_formula_sum '[H32 C24 O12]'
_cell_volume [589.8959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0420 0.1251 0.6188 1.0
H H1 4 0.0562 0.7273 0.0270 1.0
H H2 4 0.2067 0.2397 0.4261 1.0
H H3 4 0.2301 0.6025 0.3160 1.0
H H4 4 0.2441 0.0646 0.5113 1.0
H H5 4 0.3116 0.5223 0.6225 1.0
H H6 4 0.3583 0.0494 0.2808 1.0
H H7 4 0.4198 0.1887 0.7233 1.0
C C8 4 0.0573 0.2173 0.5588 1.0
C C9 4 0.1000 0.1201 0.1404 1.0
C C10 4 0.2232 0.1861 0.5181 1.0
C C11 4 0.2988 0.0754 0.1783 1.0
C C12 4 0.3829 0.2335 0.1400 1.0
C C13 4 0.4511 0.6998 0.3965 1.0
O O14 4 0.0081 0.5352 0.3276 1.0
O O15 4 0.3211 0.6176 0.2929 1.0
O O16 4 0.4326 0.7434 0.5034 1.0
]
|
[0.244,0.34,0.326,0.269,0.405,0.247,0.534,0.282,0.411,0.298,0.399,0.576,0.654,0.423,0.274,0.417,0.613,0.435,0.775,0.385,1.0,0.759,0.636,0.579,0.422,0.375,0.375,0.34,0.324,0.293,0.252,0.209,0.207,0.202,0.194,0.192,0.192,0.191,0.186,0.181]
|
COD
|
2018216
|
C12H14O6
|
data_[H28C24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9796]
_cell_length_b [15.7498]
_cell_length_c [9.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C2O)3]
_chemical_formula_sum '[H28 C24 O12]'
_cell_volume [581.1568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1431 0.7327 0.2255 1.0
H H1 4 0.1635 0.0617 0.4680 1.0
H H2 4 0.2402 0.6900 0.8368 1.0
H H3 4 0.2439 0.1051 0.8875 1.0
H H4 4 0.2788 0.2316 0.0239 1.0
H H5 4 0.3646 0.6805 0.4636 1.0
H H6 4 0.4963 0.7154 0.7402 1.0
C C7 4 0.0241 0.0048 0.3037 1.0
C C8 4 0.0267 0.0057 0.1481 1.0
C C9 4 0.1452 0.0621 0.9339 1.0
C C10 4 0.1773 0.0692 0.0813 1.0
C C11 4 0.3344 0.7373 0.7926 1.0
C C12 4 0.4759 0.2024 0.0916 1.0
O O13 4 0.1292 0.0516 0.6502 1.0
O O14 4 0.1896 0.0664 0.3844 1.0
O O15 4 0.3508 0.1340 0.1631 1.0
]
|
[0.311,0.383,0.251,0.213,0.718,0.404,0.295,0.164,0.774,0.819,0.536,0.331,0.315,0.431,0.259,0.938,0.602,0.315,0.596,0.399,1.0,0.903,0.467,0.448,0.317,0.238,0.235,0.233,0.214,0.209,0.197,0.191,0.185,0.178,0.173,0.171,0.152,0.148,0.145,0.142]
|
COD
|
2216305
|
C8H5Cl4NO
|
data_[H20C32N4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6740]
_cell_length_b [11.8040]
_cell_length_c [19.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NCl4O]
_chemical_formula_sum '[H20 C32 N4 Cl16 O4]'
_cell_volume [1089.9767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0220 0.2082 0.7076 1.0
H H1 4 0.0829 0.1382 0.3881 1.0
H H2 4 0.2281 0.2227 0.8203 1.0
H H3 4 0.3829 0.1671 0.0227 1.0
H H4 4 0.4379 0.1633 0.1312 1.0
C C5 4 0.0002 0.6429 0.1571 1.0
C C6 4 0.0357 0.7346 0.2652 1.0
C C7 4 0.0862 0.2260 0.3024 1.0
C C8 4 0.2086 0.5668 0.1829 1.0
C C9 4 0.2294 0.6735 0.4125 1.0
C C10 4 0.2439 0.6571 0.2915 1.0
C C11 4 0.3321 0.5733 0.2507 1.0
C C12 4 0.4178 0.6891 0.4808 1.0
N N13 4 0.3763 0.6646 0.3604 1.0
Cl Cl14 4 0.2885 0.6070 0.5431 1.0
Cl Cl15 4 0.3140 0.0370 0.6310 1.0
Cl Cl16 4 0.4073 0.6663 0.0020 1.0
Cl Cl17 4 0.4078 0.5235 0.7165 1.0
O O18 4 0.0326 0.1713 0.0915 1.0
]
|
[0.278,0.362,0.364,0.356,0.229,0.249,0.27,0.351,0.395,0.314,0.283,0.489,0.47,0.545,0.213,0.34,0.571,0.395,0.272,0.351,1.0,0.501,0.415,0.376,0.351,0.339,0.322,0.301,0.295,0.29,0.285,0.267,0.266,0.251,0.235,0.222,0.212,0.202,0.191,0.187]
|
COD
|
2212913
|
C12H13NO3
|
data_[H52C48N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0486]
_cell_length_b [11.2091]
_cell_length_c [9.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C12NO3]
_chemical_formula_sum '[H52 C48 N4 O12]'
_cell_volume [1132.1558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0355 0.4146 0.8663 0.5
H H1 8 0.0458 0.4146 0.7021 0.5
H H2 8 0.0812 0.4146 0.8184 0.5
H H3 8 0.1210 0.1945 0.4994 1.0
H H4 8 0.1234 0.1050 0.9970 1.0
H H5 8 0.1238 0.0197 0.7633 1.0
H H6 8 0.1264 0.3984 0.5003 1.0
H H7 8 0.1894 0.2572 0.1960 1.0
C C8 8 0.0722 0.2364 0.3975 1.0
C C9 8 0.0742 0.3583 0.3982 1.0
C C10 8 0.1745 0.1631 0.9980 1.0
C C11 8 0.2111 0.1578 0.8803 1.0
C C12 8 0.2139 0.2546 0.1167 1.0
C C13 4 0.0000 0.4234 0.2500 1.0
C C14 4 0.0000 0.4431 0.7500 1.0
N N15 4 0.0000 0.1769 0.2500 1.0
O O16 8 0.1779 0.0682 0.7611 1.0
O O17 4 0.0000 0.0581 0.2500 1.0
]
|
[0.449,0.667,0.424,0.155,0.309,0.961,0.284,0.487,0.401,0.633,0.255,0.462,0.486,0.53,0.819,0.612,0.511,0.25,0.665,0.558,1.0,0.839,0.751,0.572,0.571,0.32,0.319,0.263,0.256,0.205,0.18,0.171,0.16,0.148,0.137,0.122,0.103,0.098,0.096,0.092]
|
COD
|
2220959
|
C20H18N4
|
data_[H36C40N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0990]
_cell_length_b [14.5890]
_cell_length_c [9.9481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9(C5N)2]
_chemical_formula_sum '[H36 C40 N8]'
_cell_volume [842.5506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0346 0.2327 0.8375 1.0
H H1 4 0.0771 0.0745 0.1247 1.0
H H2 4 0.0874 0.0064 0.7584 1.0
H H3 4 0.2981 0.1209 0.2264 1.0
H H4 4 0.3091 0.1036 0.6494 1.0
H H5 4 0.3223 0.6050 0.6044 1.0
H H6 4 0.3278 0.7216 0.1728 1.0
H H7 4 0.3749 0.6142 0.0117 1.0
H H8 4 0.4761 0.1551 0.0415 1.0
C C9 4 0.0183 0.2236 0.4017 1.0
C C10 4 0.0338 0.5973 0.9099 1.0
C C11 4 0.0482 0.5301 0.8028 1.0
C C12 4 0.1780 0.1282 0.5850 1.0
C C13 4 0.2005 0.6970 0.1050 1.0
C C14 4 0.2284 0.6331 0.0097 1.0
C C15 4 0.2348 0.0635 0.1822 1.0
C C16 4 0.3738 0.0308 0.0888 1.0
C C17 4 0.3934 0.5624 0.5622 1.0
C C18 4 0.4845 0.0926 0.0251 1.0
N N19 4 0.2079 0.1910 0.4940 1.0
N N20 4 0.2369 0.5036 0.7912 1.0
]
|
[0.235,0.321,0.217,0.343,0.337,0.315,0.135,0.654,0.208,0.445,0.249,0.441,0.263,0.478,0.321,0.337,0.169,0.542,0.686,0.409,1.0,0.481,0.424,0.391,0.354,0.289,0.275,0.245,0.231,0.216,0.149,0.144,0.138,0.138,0.122,0.106,0.1,0.1,0.094,0.094]
|
COD
|
2243504
|
C5H7CuINOS
|
data_[Cu8H56C40S8I8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [26.9820]
_cell_length_b [8.1950]
_cell_length_c [7.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CuH7C5SINO]
_chemical_formula_sum '[Cu8 H56 C40 S8 I8 N8 O8]'
_cell_volume [1625.4347]
_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
[
Cu Cu0 8 0.2190 0.1268 0.8207 1.0
H H1 8 0.0431 0.4582 0.3743 1.0
H H2 8 0.0450 0.0160 0.9230 1.0
H H3 8 0.0799 0.4041 0.5345 1.0
H H4 8 0.0943 0.3373 0.1541 1.0
H H5 8 0.1286 0.4534 0.2765 1.0
H H6 8 0.1584 0.2315 0.4424 1.0
H H7 8 0.1652 0.1885 0.2315 1.0
C C8 8 0.0376 0.2149 0.4374 1.0
C C9 8 0.0660 0.3711 0.4153 1.0
C C10 8 0.1081 0.3530 0.2775 1.0
C C11 8 0.1108 0.0557 0.3540 1.0
C C12 8 0.1403 0.2068 0.3285 1.0
S S13 8 0.1344 0.1311 0.8303 1.0
I I14 8 0.2341 0.4010 0.0090 1.0
N N15 8 0.0622 0.0703 0.4030 1.0
O O16 8 0.0057 0.2110 0.0135 1.0
]
|
[0.298,0.491,0.556,0.866,0.269,0.567,0.551,0.491,0.479,0.244,0.753,0.219,0.572,0.152,0.279,0.073,0.762,0.349,0.198,0.87,1.0,0.985,0.894,0.805,0.793,0.713,0.629,0.588,0.439,0.423,0.422,0.374,0.374,0.354,0.332,0.314,0.305,0.288,0.267,0.252]
|
COD
|
2209193
|
C10H24N2O4
|
data_[H48C20N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2640]
_cell_length_b [7.5120]
_cell_length_c [9.3240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H12C5NO2]
_chemical_formula_sum '[H48 C20 N4 O8]'
_cell_volume [731.9667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0685 0.3995 0.2450 1.0
H H1 8 0.1020 0.1647 0.6900 1.0
H H2 8 0.1597 0.3959 0.0496 1.0
H H3 8 0.1602 0.1744 0.5614 1.0
H H4 8 0.2292 0.2702 0.7203 1.0
H H5 4 0.1390 0.5000 0.4042 1.0
H H6 4 0.2240 0.0000 0.9260 1.0
C C7 8 0.1800 0.1678 0.6707 1.0
C C8 4 0.0000 0.1034 0.0000 1.0
C C9 4 0.1195 0.5000 0.2951 1.0
C C10 4 0.2432 0.5000 0.2652 1.0
N N11 4 0.2084 0.5000 0.0939 1.0
O O12 8 0.0895 0.1777 0.9768 1.0
]
|
[0.18,0.344,0.441,0.468,0.354,0.774,0.853,0.287,0.594,0.571,0.35,0.32,0.753,0.429,0.236,0.583,0.464,0.616,0.603,0.491,1.0,0.942,0.559,0.414,0.403,0.401,0.331,0.202,0.186,0.185,0.182,0.177,0.15,0.141,0.126,0.125,0.123,0.122,0.122,0.121]
|
COD
|
2233299
|
C16H12N2O4
|
data_[H24C32N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1835]
_cell_length_b [4.5970]
_cell_length_c [23.8487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NO2]
_chemical_formula_sum '[H24 C32 N4 O8]'
_cell_volume [674.0991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0823 0.0609 0.0565 1.0
H H1 4 0.1891 0.6210 0.9909 1.0
H H2 4 0.2004 0.7178 0.1253 1.0
H H3 4 0.2271 0.0900 0.2329 1.0
H H4 4 0.3079 0.6794 0.7701 1.0
H H5 4 0.4889 0.0862 0.1123 1.0
C C6 4 0.0129 0.0035 0.9185 1.0
C C7 4 0.0601 0.7070 0.6227 1.0
C C8 4 0.0850 0.2105 0.3411 1.0
C C9 4 0.2238 0.6056 0.4232 1.0
C C10 4 0.2520 0.0174 0.2712 1.0
C C11 4 0.2915 0.6884 0.9681 1.0
C C12 4 0.2948 0.1812 0.8452 1.0
C C13 4 0.3696 0.5151 0.3854 1.0
N N14 4 0.4867 0.5978 0.9771 1.0
O O15 4 0.0534 0.0196 0.2969 1.0
O O16 4 0.4043 0.1982 0.3038 1.0
]
|
[0.276,0.23,0.304,0.243,0.331,0.286,0.618,0.545,0.23,0.272,0.695,0.188,0.381,0.522,0.644,0.433,0.274,0.53,0.444,0.774,1.0,0.93,0.67,0.597,0.429,0.401,0.347,0.328,0.302,0.286,0.278,0.216,0.167,0.15,0.147,0.144,0.141,0.124,0.099,0.098]
|
COD
|
2216947
|
C10H8I2N2SZn
|
data_[Zn4H32C40S4I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9418]
_cell_length_b [10.9742]
_cell_length_c [9.1913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH8C10S(IN)2]
_chemical_formula_sum '[Zn4 H32 C40 S4 I8 N8]'
_cell_volume [1406.2698]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0140 0.2500 0.3562 1.0
H H1 8 0.1180 0.0081 0.4024 1.0
H H2 8 0.1262 0.0457 0.9005 1.0
H H3 8 0.1946 0.6418 0.2645 1.0
H H4 8 0.1969 0.6239 0.0113 1.0
C C5 8 0.0819 0.1238 0.0910 1.0
C C6 8 0.1195 0.0156 0.2995 1.0
C C7 8 0.1253 0.0367 0.0033 1.0
C C8 8 0.1652 0.5741 0.2181 1.0
C C9 8 0.1670 0.5630 0.0689 1.0
S S10 4 0.0244 0.2500 0.0074 1.0
I I11 4 0.0876 0.2500 0.6099 1.0
I I12 4 0.1683 0.7500 0.6575 1.0
N N13 8 0.0775 0.1127 0.2368 1.0
]
|
[0.553,0.238,0.738,0.579,0.337,0.29,0.437,0.759,0.645,0.299,0.64,0.682,0.821,0.465,0.284,0.518,0.221,0.811,0.253,0.785,1.0,0.746,0.742,0.719,0.662,0.6,0.475,0.469,0.462,0.4,0.396,0.393,0.382,0.362,0.335,0.326,0.319,0.31,0.307,0.306]
|
COD
|
1560909
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7200]
_cell_length_b [8.9540]
_cell_length_c [13.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1015.7281]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2229 0.1899 0.0002 1.0
P P1 4 0.0014 0.5022 0.7018 1.0
P P2 4 0.1850 0.7449 0.5010 1.0
P P3 4 0.2625 0.5494 0.1652 1.0
P P4 4 0.2645 0.5490 0.8352 1.0
P P5 4 0.4994 0.5007 0.6724 1.0
O O6 4 0.0313 0.6884 0.9993 1.0
O O7 4 0.0851 0.1209 0.8501 1.0
O O8 4 0.0906 0.1125 0.1461 1.0
O O9 4 0.1000 0.5864 0.2188 1.0
O O10 4 0.1200 0.5858 0.7808 1.0
O O11 4 0.2092 0.5818 0.5046 1.0
O O12 4 0.2716 0.0939 0.6103 1.0
O O13 4 0.2736 0.0976 0.3848 1.0
O O14 4 0.2798 0.6816 0.9099 1.0
O O15 4 0.2909 0.6943 0.0980 1.0
O O16 4 0.3849 0.5821 0.7528 1.0
O O17 4 0.3894 0.5820 0.2478 1.0
O O18 4 0.4173 0.1216 0.1177 1.0
O O19 4 0.4193 0.1166 0.8831 1.0
]
|
[0.268,0.273,0.273,0.567,0.462,0.567,0.52,0.52,0.668,0.668,0.668,0.668,0.477,0.628,0.7,0.906,0.317,0.469,0.649,0.259,1.0,0.876,0.857,0.622,0.604,0.595,0.58,0.561,0.554,0.537,0.487,0.454,0.432,0.392,0.383,0.373,0.37,0.367,0.353,0.353]
|
COD
|
2201726
|
C10H8Na2O10
|
data_[Na2H8C10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4900]
_cell_length_b [6.7990]
_cell_length_c [8.7160]
_cell_angle_alpha [79.7420]
_cell_angle_beta [75.8520]
_cell_angle_gamma [69.5170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH4(CO)5]
_chemical_formula_sum '[Na2 H8 C10 O10]'
_cell_volume [293.9865]
_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 0.3393 0.4440 0.3785 1.0
H H1 2 0.0440 0.9130 0.2600 1.0
H H2 2 0.1500 0.7910 0.5620 1.0
H H3 2 0.3030 0.8790 0.4470 1.0
H H4 2 0.3610 0.3880 0.9440 1.0
C C5 2 0.0258 0.9508 0.1532 1.0
C C6 2 0.0974 0.1603 0.9054 1.0
C C7 2 0.1241 0.1072 0.0654 1.0
C C8 2 0.1866 0.3217 0.7820 1.0
C C9 2 0.2437 0.2065 0.1597 1.0
O O10 2 0.1148 0.3629 0.6544 1.0
O O11 2 0.2293 0.1523 0.3043 1.0
O O12 2 0.2965 0.7590 0.5065 1.0
O O13 2 0.3400 0.4102 0.8133 1.0
O O14 2 0.3538 0.3433 0.0903 1.0
]
|
[0.287,0.32,0.469,0.46,0.346,0.573,0.452,0.418,0.452,0.395,0.543,0.589,0.358,0.591,0.467,0.39,0.515,0.435,0.491,0.662,1.0,0.725,0.397,0.394,0.286,0.258,0.244,0.241,0.236,0.229,0.211,0.21,0.203,0.176,0.176,0.173,0.163,0.158,0.152,0.146]
|
COD
|
2217051
|
C6H16Cl2N2
|
data_[H32C12N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2550]
_cell_length_b [14.8900]
_cell_length_c [7.5275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3NCl]
_chemical_formula_sum '[H32 C12 N4 Cl4]'
_cell_volume [490.3841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2060 0.2130 0.1840 1.0
H H1 4 0.2140 0.1502 0.3370 1.0
H H2 4 0.2230 0.0982 0.9970 1.0
H H3 4 0.2420 0.5724 0.4450 1.0
H H4 4 0.2500 0.5150 0.8020 1.0
H H5 4 0.2580 0.6410 0.6130 1.0
H H6 4 0.4740 0.1623 0.3320 1.0
H H7 4 0.4830 0.0022 0.7210 1.0
C C8 4 0.1650 0.0841 0.0899 1.0
C C9 4 0.1821 0.5814 0.5386 1.0
C C10 4 0.3022 0.5046 0.6999 1.0
N N11 4 0.2778 0.1574 0.2518 1.0
Cl Cl12 4 0.0053 0.1541 0.5370 1.0
]
|
[0.201,0.385,0.486,0.654,0.262,0.396,0.654,0.507,0.276,0.553,0.67,0.6,0.57,0.574,0.724,0.688,0.846,0.726,0.441,0.376,1.0,0.557,0.407,0.39,0.37,0.31,0.295,0.289,0.233,0.217,0.212,0.202,0.195,0.168,0.146,0.136,0.134,0.13,0.115,0.113]
|
COD
|
2234543
|
C12H12N4O2
|
data_[H48C48N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2101]
_cell_length_b [13.6079]
_cell_length_c [13.3976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C6N2O]
_chemical_formula_sum '[H48 C48 N16 O8]'
_cell_volume [1132.1832]
_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
[
H H0 8 0.0680 0.0870 0.2438 1.0
H H1 8 0.0716 0.1876 0.3032 1.0
H H2 8 0.0866 0.0881 0.8409 1.0
H H3 8 0.1487 0.2143 0.6475 1.0
H H4 8 0.1810 0.1839 0.4794 1.0
H H5 8 0.2112 0.0976 0.3410 1.0
C C6 8 0.0356 0.1813 0.6151 1.0
C C7 8 0.0586 0.1621 0.5142 1.0
C C8 8 0.0770 0.1166 0.3095 1.0
C C9 8 0.1027 0.6101 0.0345 1.0
C C10 8 0.2093 0.1064 0.8775 1.0
C C11 8 0.2189 0.0799 0.9779 1.0
N N12 8 0.0503 0.0293 0.0279 1.0
N N13 8 0.1358 0.6563 0.8303 1.0
O O14 8 0.1004 0.5837 0.1308 1.0
]
|
[0.341,0.396,0.704,0.497,0.624,0.147,0.391,0.515,0.894,0.467,0.595,0.144,0.352,0.666,0.64,0.606,0.574,0.455,0.189,0.64,1.0,0.969,0.895,0.843,0.787,0.642,0.615,0.473,0.409,0.402,0.399,0.378,0.376,0.37,0.361,0.337,0.332,0.31,0.301,0.295]
|
COD
|
2221512
|
C14H10Cl2CuN2O2
|
data_[Cu2H20C28N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.7750]
_cell_length_b [5.6949]
_cell_length_c [7.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C14N2(ClO)2]
_chemical_formula_sum '[Cu2 H20 C28 N4 Cl4 O4]'
_cell_volume [706.7874]
_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 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.1249 0.7397 0.5183 1.0
H H2 4 0.2251 0.1485 0.7189 1.0
H H3 4 0.2556 0.6457 0.9376 1.0
H H4 4 0.3726 0.0568 0.7033 1.0
H H5 4 0.4957 0.1336 0.6369 1.0
C C6 4 0.1628 0.0645 0.1279 1.0
C C7 4 0.1720 0.6444 0.5432 1.0
C C8 4 0.2318 0.2096 0.1631 1.0
C C9 4 0.2506 0.7131 0.4953 1.0
C C10 4 0.3125 0.1423 0.1143 1.0
C C11 4 0.3234 0.5747 0.5315 1.0
C C12 4 0.3829 0.1979 0.6491 1.0
N N13 4 0.4589 0.2404 0.6091 1.0
Cl Cl14 4 0.0648 0.1512 0.1940 1.0
O O15 4 0.3972 0.6520 0.4843 1.0
]
|
[0.214,0.143,0.183,0.291,0.225,0.548,0.252,0.125,0.379,0.338,0.531,0.85,0.316,0.291,0.252,0.553,0.745,0.458,0.962,0.37,1.0,0.451,0.237,0.209,0.181,0.179,0.178,0.166,0.114,0.106,0.104,0.092,0.089,0.084,0.08,0.08,0.08,0.08,0.076,0.075]
|
COD
|
2018780
|
C7H6BNO3
|
data_[B4H24C28N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0848]
_cell_length_b [6.2043]
_cell_length_c [13.1207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH6C7NO3]
_chemical_formula_sum '[B4 H24 C28 N4 O12]'
_cell_volume [704.1750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.2983 0.6139 0.9866 1.0
H H1 4 0.0026 0.5067 0.4042 1.0
H H2 4 0.0870 0.5853 0.2566 1.0
H H3 4 0.0931 0.1998 0.5078 1.0
H H4 4 0.2536 0.1520 0.7063 1.0
H H5 4 0.3160 0.7170 0.6146 1.0
H H6 4 0.4867 0.7080 0.3376 1.0
C C7 4 0.0727 0.0878 0.8857 1.0
C C8 4 0.1218 0.0421 0.7969 1.0
C C9 4 0.1259 0.2289 0.4470 1.0
C C10 4 0.2211 0.1819 0.7672 1.0
C C11 4 0.2280 0.0870 0.4196 1.0
C C12 4 0.2725 0.1325 0.3285 1.0
C C13 4 0.3713 0.5225 0.7944 1.0
N N14 4 0.4285 0.6912 0.8571 1.0
O O15 4 0.2680 0.6682 0.0775 1.0
O O16 4 0.4014 0.7410 0.9534 1.0
O O17 4 0.4019 0.5053 0.7072 1.0
]
|
[0.391,0.748,0.745,0.316,0.502,0.51,0.32,0.377,0.59,0.224,0.892,0.513,0.837,0.454,0.973,0.684,0.224,0.743,0.438,0.629,1.0,0.76,0.664,0.656,0.495,0.458,0.37,0.368,0.35,0.349,0.337,0.335,0.331,0.329,0.323,0.297,0.294,0.274,0.248,0.241]
|
COD
|
2010821
|
C6H9N3S3
|
data_[H36C24S12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.5660]
_cell_length_b [6.8130]
_cell_length_c [8.9260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3C2SN]
_chemical_formula_sum '[H36 C24 S12 N12]'
_cell_volume [1007.4255]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0990 0.6400 0.7900 1.0
H H1 8 0.1390 0.1450 0.5050 1.0
H H2 8 0.2356 0.1349 0.8030 1.0
H H3 4 0.0910 0.2500 0.6230 1.0
H H4 4 0.1190 0.7500 0.9130 1.0
H H5 4 0.1828 0.7500 0.3167 1.0
C C6 4 0.0184 0.2500 0.9825 1.0
C C7 4 0.0496 0.2500 0.2422 1.0
C C8 4 0.0926 0.7500 0.8306 1.0
C C9 4 0.1063 0.2500 0.5279 1.0
C C10 4 0.1474 0.2500 0.0695 1.0
C C11 4 0.2390 0.7500 0.3433 1.0
S S12 4 0.0143 0.2500 0.4244 1.0
S S13 4 0.0479 0.7500 0.1576 1.0
S S14 4 0.2487 0.7500 0.5431 1.0
N N15 4 0.0061 0.7500 0.8690 1.0
N N16 4 0.0989 0.2500 0.9537 1.0
N N17 4 0.1277 0.2500 0.2152 1.0
]
|
[0.221,0.449,0.29,0.459,0.367,0.639,0.23,0.506,0.472,0.643,0.119,0.191,0.319,0.801,0.311,0.693,0.542,0.557,0.125,0.959,1.0,0.217,0.136,0.102,0.089,0.073,0.064,0.059,0.057,0.054,0.05,0.047,0.044,0.04,0.04,0.04,0.033,0.033,0.031,0.03]
|
COD
|
2218262
|
C13H10Cl2N2O
|
data_[H40C52N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.0930]
_cell_length_b [4.5768]
_cell_length_c [9.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C13N2Cl2O]
_chemical_formula_sum '[H40 C52 N8 Cl8 O4]'
_cell_volume [1220.0915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0360 0.2080 0.3090 1.0
H H1 8 0.0362 0.3730 0.0146 1.0
H H2 8 0.1037 0.4177 0.6480 1.0
H H3 8 0.1305 0.1246 0.3226 1.0
H H4 8 0.1979 0.0729 0.9609 1.0
C C5 8 0.0691 0.3150 0.0024 1.0
C C6 8 0.0769 0.1073 0.9041 1.0
C C7 8 0.1090 0.4373 0.0825 1.0
C C8 8 0.1250 0.0180 0.8890 1.0
C C9 8 0.1567 0.3455 0.0656 1.0
C C10 8 0.1651 0.1357 0.9704 1.0
C C11 4 0.0000 0.1399 0.7500 1.0
N N12 8 0.0362 0.0211 0.3221 1.0
Cl Cl13 8 0.2067 0.4960 0.1679 1.0
O O14 4 0.0000 0.4101 0.7500 1.0
]
|
[0.94,0.267,0.308,0.2,0.957,0.716,0.972,0.242,0.685,0.683,0.696,0.993,0.315,0.583,0.262,0.701,0.376,0.978,0.859,0.267,1.0,0.411,0.31,0.249,0.231,0.164,0.136,0.135,0.123,0.121,0.086,0.085,0.072,0.065,0.063,0.061,0.061,0.058,0.05,0.049]
|
COD
|
2240791
|
C14H9NO6
|
data_[H36C56N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.6790]
_cell_length_b [11.6790]
_cell_length_c [16.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H9C14NO6]
_chemical_formula_sum '[H36 C56 N4 O24]'
_cell_volume [1287.3007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0033 0.1567 0.5426 1.0
H H1 8 0.1166 0.0564 0.0554 1.0
H H2 8 0.1550 0.1331 0.7716 1.0
H H3 8 0.2473 0.0112 0.7873 1.0
H H4 4 0.2500 0.7500 0.1695 1.0
C C5 8 0.0737 0.1365 0.3883 1.0
C C6 8 0.0971 0.6941 0.9861 1.0
C C7 8 0.0974 0.6951 0.0706 1.0
C C8 8 0.1422 0.0656 0.1104 1.0
C C9 8 0.1746 0.0773 0.1799 1.0
C C10 8 0.2259 0.0866 0.2651 1.0
C C11 4 0.2500 0.7500 0.1132 1.0
C C12 4 0.2500 0.7500 0.4465 1.0
N N13 4 0.2500 0.7500 0.3572 1.0
O O14 8 0.0583 0.1390 0.3076 1.0
O O15 8 0.1395 0.6827 0.8223 1.0
O O16 8 0.2112 0.0936 0.4236 1.0
]
|
[0.294,0.3,0.314,0.495,0.168,0.232,0.606,0.514,0.34,0.915,0.19,0.487,0.392,0.445,0.239,0.577,0.254,0.964,0.401,0.666,1.0,0.207,0.189,0.176,0.15,0.138,0.127,0.113,0.106,0.088,0.083,0.083,0.082,0.077,0.077,0.064,0.061,0.059,0.058,0.058]
|
COD
|
2225403
|
As12Eu11Zn6
|
data_[Eu22Zn12As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [30.3100]
_cell_length_b [4.3318]
_cell_length_c [11.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Eu11(ZnAs2)6]
_chemical_formula_sum '[Eu22 Zn12 As24]'
_cell_volume [1454.9903]
_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
[
Eu Eu0 4 0.0167 0.0000 0.6786 1.0
Eu Eu1 4 0.1129 0.0000 0.5110 1.0
Eu Eu2 4 0.1261 0.0000 0.0218 1.0
Eu Eu3 4 0.1981 0.0000 0.3470 1.0
Eu Eu4 4 0.2182 0.5000 0.8655 1.0
Eu Eu5 2 0.0000 0.0000 0.0000 1.0
Zn Zn6 4 0.0478 0.5000 0.2360 1.0
Zn Zn7 4 0.0991 0.5000 0.7516 1.0
Zn Zn8 4 0.2190 0.0000 0.6700 1.0
As As9 4 0.0416 0.5000 0.5095 1.0
As As10 4 0.0450 0.5000 0.8787 1.0
As As11 4 0.0862 0.0000 0.2379 1.0
As As12 4 0.1449 0.0000 0.7829 1.0
As As13 4 0.1930 0.5000 0.5472 1.0
As As14 4 0.2077 0.5000 0.1461 1.0
]
|
[0.178,0.359,0.511,0.318,0.57,0.42,0.515,0.435,0.569,0.823,0.694,0.646,0.551,0.695,0.662,0.682,0.486,0.908,0.251,0.74,1.0,0.375,0.257,0.229,0.159,0.145,0.102,0.098,0.081,0.072,0.07,0.066,0.065,0.061,0.058,0.057,0.055,0.053,0.051,0.051]
|
COD
|
2105959
|
CaKNaO11Si4
|
data_[K2Na2Ca2Si8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0210]
_cell_length_b [8.2500]
_cell_length_c [10.1450]
_cell_angle_alpha [102.2300]
_cell_angle_beta [100.3400]
_cell_angle_gamma [115.0900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNaCaSi4O11]
_chemical_formula_sum '[K2 Na2 Ca2 Si8 O22]'
_cell_volume [495.4439]
_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 0.1471 0.7985 0.5086 1.0
Na Na1 2 0.2495 0.3047 0.9167 1.0
Ca Ca2 2 0.2573 0.7357 0.0833 1.0
Si Si3 2 0.1113 0.3996 0.2468 1.0
Si Si4 2 0.2507 0.1014 0.3073 1.0
Si Si5 2 0.3375 0.6179 0.7529 1.0
Si Si6 2 0.4223 0.2893 0.6355 1.0
O O7 2 0.0952 0.4206 0.0948 1.0
O O8 2 0.0968 0.6061 0.6987 1.0
O O9 2 0.1143 0.2081 0.2586 1.0
O O10 2 0.1242 0.8828 0.2283 1.0
O O11 2 0.2839 0.9805 0.9708 1.0
O O12 2 0.2893 0.1384 0.4772 1.0
O O13 2 0.3028 0.4210 0.6515 1.0
O O14 2 0.3270 0.5800 0.3673 1.0
O O15 2 0.4137 0.6427 0.9154 1.0
O O16 2 0.4156 0.1896 0.7516 1.0
O O17 2 0.4969 0.2081 0.2892 1.0
]
|
[0.578,0.402,0.322,0.3,0.351,0.324,0.374,0.348,0.722,0.728,0.535,0.29,0.512,0.541,0.537,0.718,0.68,0.393,0.697,0.373,1.0,0.566,0.547,0.41,0.379,0.341,0.336,0.334,0.31,0.301,0.287,0.278,0.268,0.262,0.245,0.237,0.237,0.226,0.219,0.219]
|
COD
|
2022907
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0500]
_cell_length_b [6.7136]
_cell_length_c [7.4908]
_cell_angle_alpha [97.6290]
_cell_angle_beta [100.2110]
_cell_angle_gamma [107.7730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [279.4200]
_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 0.4926 0.7134 0.3640 1.0
B B1 2 0.2370 0.8317 0.6393 1.0
B B2 2 0.3050 0.6421 0.8990 1.0
B B3 2 0.3520 0.1586 0.2214 1.0
O O4 2 0.1170 0.9824 0.1467 1.0
O O5 2 0.1330 0.6840 0.4551 1.0
O O6 2 0.1510 0.0170 0.6357 1.0
O O7 2 0.1550 0.7266 0.7819 1.0
O O8 2 0.2276 0.6367 0.0764 1.0
O O9 2 0.2690 0.4175 0.8153 1.0
O O10 2 0.3000 0.3337 0.3368 1.0
O O11 2 0.4430 0.2294 0.0624 1.0
O O12 2 0.4970 0.9158 0.6647 1.0
]
|
[0.64,0.541,0.472,0.345,0.655,0.29,0.824,0.581,0.614,0.288,0.974,0.274,0.849,0.946,0.564,0.529,0.451,0.434,0.996,0.773,1.0,0.923,0.908,0.895,0.861,0.843,0.805,0.786,0.732,0.687,0.672,0.644,0.626,0.573,0.567,0.55,0.55,0.538,0.496,0.493]
|
COD
|
2239787
|
C6H4BF4K
|
data_[K8B8H32C48F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1317]
_cell_length_b [7.3757]
_cell_length_c [29.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KBH4(C3F2)2]
_chemical_formula_sum '[K8 B8 H32 C48 F32]'
_cell_volume [1532.2227]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0692 0.0236 0.2050 1.0
B B1 8 0.0200 0.0373 0.3165 1.0
H H2 8 0.1870 0.0745 0.6091 1.0
H H3 8 0.1871 0.0895 0.9384 1.0
H H4 8 0.2085 0.1989 0.8633 1.0
H H5 8 0.2095 0.5324 0.0339 1.0
C C6 8 0.0118 0.1023 0.3684 1.0
C C7 8 0.0133 0.7301 0.0421 1.0
C C8 8 0.1108 0.5245 0.0998 1.0
C C9 8 0.1112 0.1879 0.9285 1.0
C C10 8 0.1226 0.2463 0.3840 1.0
C C11 8 0.1250 0.5869 0.0551 1.0
F F12 8 0.0278 0.7066 0.4984 1.0
F F13 8 0.0678 0.6656 0.2140 1.0
F F14 8 0.0789 0.1268 0.6911 1.0
F F15 8 0.2029 0.0132 0.2985 1.0
]
|
[0.341,0.277,0.47,0.411,0.277,0.443,0.271,0.384,0.498,0.506,0.443,0.71,0.781,0.483,0.325,0.426,0.465,0.496,0.438,0.496,1.0,0.824,0.611,0.593,0.572,0.452,0.371,0.293,0.27,0.224,0.209,0.192,0.185,0.184,0.182,0.177,0.175,0.173,0.163,0.148]
|
COD
|
2203163
|
C7H8N2O3
|
data_[H32C28N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7677]
_cell_length_b [5.8750]
_cell_length_c [15.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7N2O3]
_chemical_formula_sum '[H32 C28 N8 O12]'
_cell_volume [774.0181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0759 0.6139 0.7358 1.0
H H1 4 0.0963 0.6490 0.0053 1.0
H H2 4 0.2002 0.6832 0.4196 1.0
H H3 4 0.2381 0.1382 0.7675 1.0
H H4 4 0.2415 0.1587 0.3350 1.0
H H5 4 0.3006 0.0372 0.9614 1.0
H H6 4 0.3733 0.7024 0.5025 1.0
H H7 4 0.3887 0.2143 0.3230 1.0
C C8 4 0.0585 0.7301 0.1118 1.0
C C9 4 0.1142 0.6080 0.6905 1.0
C C10 4 0.2204 0.0537 0.2026 1.0
C C11 4 0.2288 0.5954 0.5558 1.0
C C12 4 0.2773 0.2113 0.2899 1.0
C C13 4 0.2782 0.0590 0.1323 1.0
C C14 4 0.2804 0.6125 0.4778 1.0
N N15 4 0.1202 0.7465 0.5476 1.0
N N16 4 0.3895 0.2322 0.1397 1.0
O O17 4 0.0370 0.0769 0.4016 1.0
O O18 4 0.3734 0.0754 0.6644 1.0
O O19 4 0.4949 0.1816 0.1221 1.0
]
|
[0.31,0.183,0.43,0.392,0.257,0.568,0.293,0.721,0.706,0.277,0.369,0.371,0.709,0.407,0.477,0.52,0.371,0.392,0.646,0.793,1.0,0.569,0.321,0.31,0.176,0.175,0.173,0.172,0.13,0.128,0.127,0.124,0.11,0.11,0.093,0.089,0.08,0.08,0.079,0.078]
|
COD
|
2018296
|
C6H10O6
|
data_[H40C24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.1825]
_cell_length_b [6.9752]
_cell_length_c [8.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H5(CO)3]
_chemical_formula_sum '[H40 C24 O24]'
_cell_volume [685.8555]
_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
[
H H0 4 0.0385 0.9647 0.8227 1.0
H H1 4 0.0440 0.1420 0.6390 1.0
H H2 4 0.0750 0.6474 0.7570 1.0
H H3 4 0.1212 0.2461 0.3670 1.0
H H4 4 0.1287 0.5159 0.1752 1.0
H H5 4 0.1660 0.8530 0.5460 1.0
H H6 4 0.1840 0.3650 0.7750 1.0
H H7 4 0.2032 0.1469 0.0725 1.0
H H8 4 0.2150 0.9190 0.2860 1.0
H H9 4 0.2460 0.5730 -0.0000 1.0
C C10 4 0.0049 0.0883 0.2355 1.0
C C11 4 0.0067 0.3622 0.0495 1.0
C C12 4 0.0641 0.7384 0.6732 1.0
C C13 4 0.1302 0.1496 0.2869 1.0
C C14 4 0.1326 0.4188 0.0947 1.0
C C15 4 0.1993 0.2409 0.1551 1.0
O O16 4 0.0152 0.9446 0.1209 1.0
O O17 4 0.0335 0.6073 0.4248 1.0
O O18 4 0.1793 0.7895 0.6184 1.0
O O19 4 0.1816 0.2909 0.6949 1.0
O O20 4 0.1914 0.4974 0.9664 1.0
O O21 4 0.1940 0.9909 0.3489 1.0
]
|
[0.922,0.209,0.286,0.176,0.406,0.602,0.201,0.391,0.28,0.375,0.649,0.373,0.544,0.355,0.498,0.318,0.524,0.354,0.624,0.482,1.0,0.863,0.858,0.832,0.479,0.476,0.427,0.412,0.39,0.38,0.34,0.33,0.324,0.31,0.271,0.257,0.247,0.242,0.205,0.198]
|
COD
|
2228766
|
C2H2N4O2
|
data_[H16C16N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7818]
_cell_length_b [10.0726]
_cell_length_c [9.9703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HCN2O]
_chemical_formula_sum '[H16 C16 N32 O16]'
_cell_volume [843.0270]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0120 0.2278 0.8403 1.0
H H1 4 0.1381 0.1448 0.0768 1.0
H H2 4 0.4002 0.1898 0.3347 1.0
H H3 4 0.4972 0.6259 0.7657 1.0
C C4 4 0.0654 0.2142 0.0515 1.0
C C5 4 0.0880 0.6301 0.9473 1.0
C C6 4 0.3955 0.6229 0.3463 1.0
C C7 4 0.4648 0.1858 0.2758 1.0
N N8 4 0.0014 0.7438 0.0800 1.0
N N9 4 0.0127 0.2139 0.6409 1.0
N N10 4 0.1025 0.6418 0.0823 1.0
N N11 4 0.1738 0.5281 0.8964 1.0
N N12 4 0.3109 0.5354 0.4150 1.0
N N13 4 0.3900 0.7471 0.8594 1.0
N N14 4 0.4819 0.7083 0.7787 1.0
N N15 4 0.4823 0.5742 0.2665 1.0
O O16 4 0.1428 0.5168 0.7685 1.0
O O17 4 0.2416 0.5840 0.4932 1.0
O O18 4 0.2692 0.0406 0.4828 1.0
O O19 4 0.3162 0.0844 0.8913 1.0
]
|
[0.228,0.307,0.359,0.54,0.285,0.408,0.301,0.33,0.346,0.369,0.581,0.372,0.408,0.448,0.467,0.482,0.346,0.634,0.658,0.503,1.0,0.806,0.716,0.424,0.4,0.28,0.235,0.215,0.208,0.182,0.165,0.16,0.158,0.146,0.133,0.125,0.12,0.116,0.115,0.113]
|
COD
|
2223312
|
C3H6KNO5
|
data_[K4H24C12N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4570]
_cell_length_b [13.0020]
_cell_length_c [6.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH6C3NO5]
_chemical_formula_sum '[K4 H24 C12 N4 O20]'
_cell_volume [637.0933]
_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 0.4964 0.1405 0.4021 1.0
H H1 4 0.0110 0.1518 0.1510 1.0
H H2 4 0.0220 0.2419 0.5464 1.0
H H3 4 0.1370 0.5096 0.8750 1.0
H H4 4 0.1930 0.0327 0.5620 1.0
H H5 4 0.2430 0.5503 0.4730 1.0
H H6 4 0.4570 0.1001 0.8760 1.0
C C7 4 0.0020 0.6853 0.4792 1.0
C C8 4 0.1434 0.1416 0.9224 1.0
C C9 4 0.1995 0.6716 0.6080 1.0
N N10 4 0.2888 0.5903 0.5604 1.0
O O11 4 0.0944 0.0708 0.7922 1.0
O O12 4 0.2281 0.0127 0.4608 1.0
O O13 4 0.2716 0.7320 0.7461 1.0
O O14 4 0.3064 0.1753 0.9850 1.0
O O15 4 0.4662 0.5660 0.6809 1.0
]
|
[0.422,0.204,0.621,0.384,0.468,0.572,0.275,0.411,0.593,0.454,0.907,0.445,0.727,0.433,0.558,0.828,0.797,0.594,0.489,0.479,1.0,0.888,0.857,0.843,0.759,0.747,0.737,0.715,0.714,0.714,0.637,0.622,0.615,0.602,0.549,0.461,0.448,0.435,0.424,0.383]
|
COD
|
2214697
|
C8H7NO2
|
data_[H28C32N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3960]
_cell_length_b [5.9900]
_cell_length_c [15.1341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO2]
_chemical_formula_sum '[H28 C32 N4 O8]'
_cell_volume [695.5443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0649 0.2230 0.5582 1.0
H H1 4 0.1582 0.0563 0.5215 1.0
H H2 4 0.1706 0.2240 0.7432 1.0
H H3 4 0.1971 0.5714 0.6323 1.0
H H4 4 0.2344 0.1595 0.3479 1.0
H H5 4 0.4403 0.6972 0.1909 1.0
H H6 4 0.4670 0.1028 0.5545 1.0
C C7 4 0.2248 0.6465 0.3832 1.0
C C8 4 0.2254 0.1970 0.8138 1.0
C C9 4 0.3021 0.5233 0.6287 1.0
C C10 4 0.3061 0.1874 0.0880 1.0
C C11 4 0.3980 0.6144 0.3835 1.0
C C12 4 0.4010 0.0911 0.8429 1.0
C C13 4 0.4458 0.6620 0.6634 1.0
C C14 4 0.4600 0.2434 0.5818 1.0
N N15 4 0.1628 0.1755 0.5564 1.0
O O16 4 0.1259 0.0345 0.8423 1.0
O O17 4 0.1670 0.6984 0.9125 1.0
]
|
[0.27,0.552,0.331,0.148,0.2,0.362,0.622,0.203,0.706,0.27,0.572,0.707,0.528,0.545,0.707,0.535,0.31,0.612,0.238,0.665,1.0,0.582,0.464,0.425,0.384,0.347,0.309,0.304,0.289,0.277,0.273,0.272,0.27,0.264,0.245,0.239,0.233,0.232,0.222,0.21]
|
COD
|
2242440
|
C6H2Br4
|
data_[H4C12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9390]
_cell_length_b [10.7810]
_cell_length_c [10.0068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC3Br2]
_chemical_formula_sum '[H4 C12 Br8]'
_cell_volume [415.2277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.3130 0.6458 0.6448 1.0
C C1 4 0.0096 0.1214 0.0426 1.0
C C2 4 0.1859 0.5864 0.5879 1.0
C C3 4 0.1885 0.0314 0.1295 1.0
Br Br4 4 0.0112 0.2090 0.5942 1.0
Br Br5 4 0.4550 0.0749 0.3018 1.0
]
|
[0.271,0.31,0.306,0.419,0.556,0.356,0.349,0.521,0.587,0.378,0.379,0.714,0.664,0.343,0.561,0.6,0.678,0.956,0.273,0.984,1.0,0.842,0.808,0.804,0.693,0.685,0.552,0.532,0.503,0.489,0.474,0.463,0.383,0.374,0.374,0.36,0.337,0.326,0.297,0.295]
|
COD
|
2209681
|
BiS2Tl
|
data_[Tl3Bi3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1041]
_cell_length_b [4.1041]
_cell_length_c [21.8720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TlBiS2]
_chemical_formula_sum '[Tl3 Bi3 S6]'
_cell_volume [319.0472]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 3 -0.0000 -0.0000 0.5000 1.0
Bi Bi1 3 0.0000 0.0000 0.0000 1.0
S S2 6 0.0000 0.0000 0.2624 1.0
]
|
[0.765,0.779,0.874,0.754,0.36,0.916,0.411,0.724,0.958,0.882,0.51,0.573,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.655,0.611,0.514,0.462,0.235,0.004,0.002,0.002,0.001,0.001,0.0,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2213602
|
C7H6BrClO
|
data_[H48C56Br8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1340]
_cell_length_b [17.4336]
_cell_length_c [10.7164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C7BrClO]
_chemical_formula_sum '[H48 C56 Br8 Cl8 O8]'
_cell_volume [1519.6381]
_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
[
H H0 8 0.0040 0.6846 0.2913 1.0
H H1 8 0.0287 0.5140 0.7505 1.0
H H2 8 0.0303 0.5583 0.3300 1.0
H H3 8 0.0761 0.6876 0.7584 1.0
H H4 8 0.1250 0.0658 0.2610 1.0
H H5 8 0.1697 0.2487 0.4486 1.0
C C6 8 0.0169 0.0420 0.2499 1.0
C C7 8 0.0700 0.6980 0.2215 1.0
C C8 8 0.1128 0.7260 0.7022 1.0
C C9 8 0.1227 0.6410 0.1397 1.0
C C10 8 0.2093 0.7063 0.6005 1.0
C C11 8 0.2200 0.6629 0.0382 1.0
C C12 8 0.2363 0.2378 0.0180 1.0
Br Br13 8 0.2289 0.1028 0.5728 1.0
Cl Cl14 8 0.2113 0.0925 0.9354 1.0
O O15 8 0.0897 0.5650 0.1504 1.0
]
|
[0.306,0.184,0.385,0.342,0.599,0.293,0.26,0.631,0.429,0.226,0.822,0.39,0.615,0.64,0.371,0.769,0.583,0.334,0.574,0.543,1.0,0.886,0.806,0.674,0.546,0.498,0.496,0.489,0.483,0.427,0.424,0.412,0.392,0.391,0.362,0.358,0.331,0.319,0.318,0.311]
|
COD
|
2200507
|
C5H9NO6
|
data_[H36C20N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6304]
_cell_length_b [7.2353]
_cell_length_c [19.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C5NO6]
_chemical_formula_sum '[H36 C20 N4 O24]'
_cell_volume [798.3354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0125 0.9702 0.0481 1.0
H H1 4 0.0443 0.9937 0.7689 1.0
H H2 4 0.0804 0.1292 0.6163 1.0
H H3 4 0.1010 0.8007 0.5868 1.0
H H4 4 0.1459 0.2093 0.1199 1.0
H H5 4 0.1820 0.2683 0.0436 1.0
H H6 4 0.1867 0.8789 0.1481 1.0
H H7 4 0.2202 0.0281 0.4027 1.0
H H8 4 0.2356 0.7408 0.0962 1.0
C C9 4 0.0000 0.0137 0.2761 1.0
C C10 4 0.1826 0.0550 0.4911 1.0
C C11 4 0.1832 0.9866 0.0559 1.0
C C12 4 0.2320 0.1841 0.0787 1.0
C C13 4 0.2478 0.5021 0.2578 1.0
N N14 4 0.2356 0.1438 0.6095 1.0
O O15 4 0.0096 0.0505 0.3367 1.0
O O16 4 0.0153 0.6184 0.0082 1.0
O O17 4 0.0843 0.4676 0.7140 1.0
O O18 4 0.1695 0.9814 0.2379 1.0
O O19 4 0.1991 0.9924 0.9367 1.0
O O20 4 0.2281 0.5333 0.8172 1.0
]
|
[0.273,0.471,0.417,0.432,0.422,0.341,0.393,0.383,0.378,0.353,0.342,0.292,0.326,0.244,0.222,0.201,0.979,0.287,0.993,0.817,1.0,0.843,0.841,0.811,0.789,0.767,0.764,0.736,0.707,0.705,0.702,0.694,0.687,0.677,0.623,0.608,0.608,0.588,0.565,0.538]
|
COD
|
2015254
|
C6H12CaCoO12
|
data_[Ca4Co4H48C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8740]
_cell_length_b [7.5310]
_cell_length_c [13.1312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCoH12(CO2)6]
_chemical_formula_sum '[Ca4 Co4 H48 C24 O48]'
_cell_volume [1193.8737]
_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 0.1273 0.7500 1.0
Co Co1 4 0.2500 0.2500 0.5000 1.0
H H2 8 0.0580 0.2090 0.4790 1.0
H H3 8 0.1110 0.2940 0.5780 1.0
H H4 8 0.1154 0.3818 0.1415 1.0
H H5 8 0.1380 0.3120 0.9530 1.0
H H6 8 0.1460 0.1590 0.9970 1.0
H H7 8 0.2348 0.3430 0.2359 1.0
C C8 8 0.1258 0.1722 0.2420 1.0
C C9 8 0.1563 0.4955 0.7942 1.0
C C10 8 0.1609 0.3523 0.2218 1.0
O O11 8 0.0660 0.0793 0.1546 1.0
O O12 8 0.1034 0.2186 0.9506 1.0
O O13 8 0.1107 0.2607 0.5232 1.0
O O14 8 0.1159 0.3529 0.7418 1.0
O O15 8 0.1563 0.1155 0.3439 1.0
O O16 8 0.1962 0.4853 0.4037 1.0
]
|
[0.608,0.348,0.716,0.445,0.624,0.994,0.31,0.628,0.87,0.658,0.957,0.329,0.485,0.327,0.285,0.759,0.676,0.849,0.964,0.725,1.0,0.894,0.841,0.814,0.757,0.741,0.72,0.689,0.659,0.652,0.615,0.528,0.38,0.372,0.366,0.337,0.335,0.329,0.31,0.304]
|
COD
|
2312024
|
C12Fe2NaO24Rb5
|
data_[Rb20Na4Fe8C48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [13.8058]
_cell_length_b [13.8058]
_cell_length_c [13.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Rb5NaFe2(CO2)12]
_chemical_formula_sum '[Rb20 Na4 Fe8 C48 O96]'
_cell_volume [2631.3870]
_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 12 0.0061 0.3750 0.2561 1.0
Rb Rb1 8 0.0785 0.4215 0.5785 1.0
Na Na2 4 0.1250 0.1250 0.1250 1.0
Fe Fe3 8 0.0105 0.5105 0.9895 1.0
C C4 24 0.0215 0.2010 0.4473 1.0
C C5 24 0.0568 0.1361 0.3637 1.0
O O6 24 0.0019 0.6537 0.9762 1.0
O O7 24 0.0165 0.2880 0.4381 1.0
O O8 24 0.0418 0.0453 0.3782 1.0
O O9 24 0.0434 0.5797 0.3466 1.0
]
|
[0.248,0.465,0.465,0.87,0.522,0.415,0.296,0.548,0.548,0.516,0.287,0.589,0.505,0.304,0.296,0.516,0.375,0.367,0.642,0.367,1.0,0.948,0.911,0.905,0.879,0.805,0.779,0.748,0.745,0.735,0.712,0.71,0.709,0.672,0.648,0.503,0.502,0.471,0.47,0.456]
|
COD
|
2012268
|
C4H7N3S
|
data_[H56C32S8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.2752]
_cell_length_b [10.7294]
_cell_length_c [15.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C4SN3]
_chemical_formula_sum '[H56 C32 S8 N24]'
_cell_volume [1209.8370]
_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
[
H H0 8 0.0310 0.1260 0.4821 1.0
H H1 8 0.0520 0.7400 0.0578 1.0
H H2 8 0.1404 0.1939 0.8058 1.0
H H3 8 0.1451 0.5182 0.2617 1.0
H H4 8 0.1541 0.6432 0.7948 1.0
H H5 8 0.2416 0.6570 0.8891 1.0
H H6 8 0.2465 0.0529 0.3480 1.0
C C7 8 0.0180 0.0161 0.1313 1.0
C C8 8 0.1606 0.0042 0.8232 1.0
C C9 8 0.1997 0.5945 0.0729 1.0
C C10 8 0.2327 0.1362 0.8287 1.0
S S11 8 0.1194 0.1628 0.1288 1.0
N N12 8 0.0528 0.6610 0.0487 1.0
N N13 8 0.1136 0.5688 0.5930 1.0
N N14 8 0.2223 0.0251 0.5586 1.0
]
|
[0.289,0.567,0.252,0.432,0.186,0.42,0.183,0.265,0.421,0.237,0.344,0.611,0.299,0.401,0.512,0.574,0.396,0.387,0.543,0.623,1.0,0.461,0.403,0.393,0.389,0.309,0.308,0.271,0.219,0.206,0.198,0.195,0.188,0.18,0.175,0.171,0.169,0.166,0.164,0.158]
|
COD
|
2238304
|
C10H16Ag2Br2N4
|
data_[Ag8H64C40Br8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.2489]
_cell_length_b [13.9888]
_cell_length_c [7.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH8C5BrN2]
_chemical_formula_sum '[Ag8 H64 C40 Br8 N16]'
_cell_volume [1549.2983]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0545 0.4192 0.1205 1.0
H H1 8 0.0352 0.1365 0.5445 1.0
H H2 8 0.0725 0.0380 0.6488 1.0
H H3 8 0.0912 0.3086 0.7720 1.0
H H4 8 0.1004 0.0682 0.4744 1.0
H H5 8 0.1518 0.1948 0.2676 1.0
H H6 8 0.1899 0.1939 0.6382 1.0
H H7 8 0.2097 0.0837 0.0808 1.0
H H8 8 0.2249 0.0964 0.7486 1.0
C C9 8 0.0878 0.0919 0.5831 1.0
C C10 8 0.1134 0.2663 0.8738 1.0
C C11 8 0.1466 0.2041 0.1426 1.0
C C12 8 0.1723 0.1422 0.7076 1.0
C C13 8 0.1785 0.1427 0.0411 1.0
Br Br14 8 0.1360 0.4331 0.4946 1.0
N N15 8 0.1055 0.2820 0.0362 1.0
N N16 8 0.1566 0.1832 0.8696 1.0
]
|
[0.546,0.657,0.893,0.522,0.611,0.485,0.377,0.723,0.4,0.702,0.685,0.982,0.968,0.702,0.529,0.844,0.674,0.609,0.67,0.747,1.0,0.915,0.847,0.773,0.752,0.604,0.586,0.566,0.562,0.546,0.537,0.491,0.481,0.472,0.462,0.436,0.433,0.424,0.392,0.355]
|
COD
|
2016559
|
Hg3K2O10S3
|
data_[K8Hg12S12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3520]
_cell_length_b [20.7340]
_cell_length_c [7.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Hg3S3O10]
_chemical_formula_sum '[K8 Hg12 S12 O40]'
_cell_volume [1185.9549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1369 0.5598 0.8689 1.0
Hg Hg1 8 0.2256 0.1709 0.7673 1.0
Hg Hg2 4 0.0509 0.2500 0.4104 1.0
S S3 8 0.1311 0.5854 0.4093 1.0
S S4 4 0.0100 0.2500 0.1142 1.0
O O5 8 0.0250 0.1127 0.4972 1.0
O O6 8 0.0763 0.5389 0.2793 1.0
O O7 8 0.0900 0.6915 0.9364 1.0
O O8 8 0.2341 0.0593 0.0274 1.0
O O9 4 0.0828 0.2500 0.6721 1.0
O O10 4 0.1939 0.2500 0.0394 1.0
]
|
[0.191,0.868,0.817,0.661,0.839,0.302,0.977,0.285,0.74,0.331,0.286,0.878,0.592,0.474,0.385,0.875,0.899,0.553,0.421,0.932,1.0,0.874,0.869,0.777,0.677,0.638,0.613,0.576,0.503,0.453,0.435,0.372,0.366,0.333,0.3,0.286,0.283,0.256,0.246,0.239]
|
COD
|
2103588
|
Mo2O8Zr
|
data_[Zr2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7966]
_cell_length_b [5.9842]
_cell_length_c [5.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(MoO4)2]
_chemical_formula_sum '[Zr2 Mo4 O16]'
_cell_volume [309.4163]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1.0
Mo Mo1 4 0.1700 0.5000 0.6881 1.0
O O2 8 0.1121 0.2460 0.8490 1.0
O O3 4 0.1270 0.5000 0.3910 1.0
O O4 4 0.1336 0.0000 0.2580 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2242674
|
Cd3O6Te
|
data_[Cd18Te6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1620]
_cell_length_b [9.1620]
_cell_length_c [11.0736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cd3TeO6]
_chemical_formula_sum '[Cd18 Te6 O36]'
_cell_volume [805.0077]
_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
[
Cd Cd0 18 0.0395 0.2642 0.2121 1.0
Te Te1 3 0.0000 0.0000 0.0000 1.0
Te Te2 3 0.0000 0.0000 0.5000 1.0
O O3 18 0.0289 0.1903 0.4056 1.0
O O4 18 0.0291 0.1800 0.8943 1.0
]
|
[0.59,0.587,0.886,0.467,0.84,0.522,0.885,0.541,0.994,0.676,0.467,0.588,0.961,0.47,0.662,0.913,0.84,0.72,0.742,0.886,1.0,0.961,0.907,0.773,0.701,0.569,0.505,0.487,0.397,0.295,0.246,0.23,0.202,0.196,0.185,0.173,0.162,0.155,0.148,0.126]
|
COD
|
2209679
|
O12P3Rb2TiY
|
data_[Rb8Y4Ti4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.2674]
_cell_length_b [10.2674]
_cell_length_c [10.2674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2YTi(PO4)3]
_chemical_formula_sum '[Rb8 Y4 Ti4 P12 O48]'
_cell_volume [1082.3842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0707 0.4293 0.5707 1.0
Rb Rb1 4 0.2075 0.7925 0.2925 1.0
Y Y2 4 0.0828 0.5828 0.9172 0.702
Ti Ti3 4 0.0828 0.5828 0.9172 0.298
Y Y4 4 0.1473 0.1473 0.1473 0.298
Ti Ti5 4 0.1473 0.1473 0.1473 0.702
P P6 12 0.0410 0.7628 0.6206 1.0
O O7 12 0.0071 0.3988 0.8521 1.0
O O8 12 0.0082 0.5372 0.2974 1.0
O O9 12 0.0200 0.6782 0.7401 1.0
O O10 12 0.0830 0.3143 0.2349 1.0
]
|
[0.305,0.305,0.362,0.362,0.696,0.696,0.774,0.479,0.68,0.479,0.68,0.5,0.5,0.893,0.612,0.893,0.612,0.612,0.349,0.362,1.0,0.765,0.52,0.514,0.469,0.45,0.434,0.392,0.372,0.369,0.365,0.348,0.328,0.326,0.302,0.301,0.287,0.285,0.284,0.253]
|
COD
|
2012159
|
C6H5IN2O2
|
data_[H10C12I2N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1647]
_cell_length_b [7.9572]
_cell_length_c [8.0489]
_cell_angle_alpha [67.9050]
_cell_angle_beta [86.9560]
_cell_angle_gamma [65.7440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C6I(NO)2]
_chemical_formula_sum '[H10 C12 I2 N4 O4]'
_cell_volume [384.8374]
_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
[
H H0 2 0.1301 0.4363 0.4111 1.0
H H1 2 0.1314 0.1792 0.6771 1.0
H H2 2 0.2441 0.7986 0.5057 1.0
H H3 2 0.3210 0.8763 0.9210 1.0
H H4 2 0.4444 0.2177 0.0434 1.0
C C5 2 0.2564 0.3354 0.4819 1.0
C C6 2 0.2583 0.1823 0.6391 1.0
C C7 2 0.3701 0.8046 0.4684 1.0
C C8 2 0.3716 0.9557 0.3118 1.0
C C9 2 0.4429 0.3382 0.4301 1.0
C C10 2 0.4451 0.0308 0.7439 1.0
I I11 2 0.0893 0.1735 0.1577 1.0
N N12 2 0.4400 0.8789 0.8908 1.0
N N13 2 0.4429 0.4949 0.2643 1.0
O O14 2 0.2761 0.6214 0.1760 1.0
O O15 2 0.3910 0.5031 0.7809 1.0
]
|
[0.313,0.269,0.616,0.254,0.434,0.304,0.25,0.299,0.394,0.189,0.404,0.276,0.478,0.45,0.319,0.487,0.253,0.496,0.509,0.234,1.0,0.637,0.577,0.56,0.511,0.505,0.482,0.438,0.437,0.411,0.4,0.395,0.392,0.38,0.375,0.366,0.363,0.354,0.35,0.341]
|
COD
|
2019139
|
Cl3H12NdO6
|
data_[Nd2H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9850]
_cell_length_b [6.5561]
_cell_length_c [12.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NdH12(ClO2)3]
_chemical_formula_sum '[Nd2 H24 Cl6 O12]'
_cell_volume [505.3403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.3522 0.7500 1.0
H H1 4 0.0070 0.0300 0.3800 1.0
H H2 4 0.1780 0.0370 0.6750 1.0
H H3 4 0.2530 0.4190 0.6510 1.0
H H4 4 0.3160 0.4310 0.2360 1.0
H H5 4 0.3729 0.1670 0.0179 1.0
H H6 4 0.4410 0.2380 0.9530 1.0
Cl Cl7 4 0.2040 0.3287 0.4445 1.0
Cl Cl8 2 0.5000 0.1233 0.2500 1.0
O O9 4 0.0599 0.0742 0.6444 1.0
O O10 4 0.2653 0.4543 0.7182 1.0
O O11 4 0.3362 0.1998 0.9415 1.0
]
|
[0.411,0.517,0.302,0.519,0.996,0.716,0.526,0.526,0.623,0.289,0.425,0.414,0.289,0.768,0.546,0.636,0.487,0.49,0.849,0.769,1.0,0.717,0.707,0.674,0.66,0.648,0.635,0.624,0.582,0.577,0.563,0.548,0.542,0.525,0.515,0.507,0.504,0.502,0.489,0.479]
|
COD
|
2242166
|
BaFeMn2O12P3
|
data_[Ba4Mn8Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.5899]
_cell_length_b [17.6467]
_cell_length_c [8.5106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BaMn2Fe(PO4)3]
_chemical_formula_sum '[Ba4 Mn8 Fe4 P12 O48]'
_cell_volume [989.6976]
_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 0.0573 0.2500 1.0
Mn Mn1 8 0.1610 0.3657 0.1013 1.0
Fe Fe2 4 0.0000 0.3180 0.7500 1.0
P P3 8 0.1673 0.1794 0.9623 1.0
P P4 4 0.0000 0.4712 0.7500 1.0
O O5 8 0.0196 0.1282 0.5534 1.0
O O6 8 0.1073 0.4142 0.8639 1.0
O O7 8 0.1129 0.2633 0.9272 1.0
O O8 8 0.1620 0.4827 0.1679 1.0
O O9 8 0.1625 0.3452 0.3513 1.0
O O10 8 0.2364 0.1759 0.1351 1.0
]
|
[0.287,0.734,0.377,0.321,0.665,0.337,0.631,0.472,0.779,0.258,0.857,0.776,0.386,0.612,0.645,0.457,0.633,0.828,0.671,0.868,1.0,0.763,0.743,0.594,0.511,0.491,0.472,0.449,0.449,0.427,0.403,0.392,0.378,0.375,0.375,0.311,0.308,0.305,0.299,0.293]
|
COD
|
2206994
|
C7H9N3O2
|
data_[H36C28N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5785]
_cell_length_b [3.7461]
_cell_length_c [20.0020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7N3O2]
_chemical_formula_sum '[H36 C28 N12 O8]'
_cell_volume [790.1028]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0017 0.0610 0.5645 1.0
H H1 4 0.0492 0.5293 0.2894 1.0
H H2 4 0.0955 0.0120 0.6325 1.0
H H3 4 0.1670 0.0669 0.8905 1.0
H H4 4 0.2326 0.7035 0.5779 1.0
H H5 4 0.2965 0.0960 0.9704 1.0
H H6 4 0.3332 0.2416 0.1875 1.0
H H7 4 0.4107 0.2130 0.5082 1.0
H H8 4 0.4596 0.1312 0.2851 1.0
C C9 4 0.1341 0.0520 0.7885 1.0
C C10 4 0.1575 0.7129 0.0537 1.0
C C11 4 0.2036 0.1094 0.8494 1.0
C C12 4 0.2988 0.2197 0.7293 1.0
C C13 4 0.3276 0.2299 0.8491 1.0
C C14 4 0.3752 0.2142 0.2875 1.0
C C15 4 0.4107 0.1842 0.4118 1.0
N N16 4 0.0770 0.5309 0.0873 1.0
N N17 4 0.1792 0.1043 0.7290 1.0
N N18 4 0.3698 0.2118 0.9695 1.0
O O19 4 0.1432 0.7164 0.4934 1.0
O O20 4 0.4891 0.5197 0.0932 1.0
]
|
[0.55,0.549,0.552,0.579,0.3,0.141,0.916,0.626,0.28,0.286,0.56,0.484,0.272,0.331,0.846,0.903,0.884,0.612,0.369,0.484,1.0,0.997,0.894,0.859,0.809,0.537,0.461,0.452,0.443,0.411,0.333,0.315,0.315,0.312,0.276,0.273,0.27,0.265,0.263,0.23]
|
COD
|
2225831
|
ErMo2NaO8
|
data_[Na2Er2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.1816]
_cell_length_b [5.1816]
_cell_length_c [11.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaEr(MoO4)2]
_chemical_formula_sum '[Na2 Er2 Mo4 O16]'
_cell_volume [303.0713]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.5000 0.5
Na Na1 4 0.0000 0.0000 0.5000 0.5
Mo Mo2 4 0.0000 0.0000 0.0000 1.0
O O3 16 0.1532 0.2568 0.3353 1.0
]
|
[0.669,0.609,0.857,0.424,0.908,0.735,0.95,0.632,0.791,0.511,0.676,0.778,0.759,0.667,0.99,0.326,0.984,0.968,-100,-100,1.0,0.997,0.649,0.495,0.481,0.449,0.435,0.028,0.026,0.011,0.009,0.007,0.004,0.003,0.003,0.002,0.001,0.0,-100,-100]
|
COD
|
7036118
|
CsGdMo2O8
|
data_[Cs2Gd2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.5289]
_cell_length_b [5.0823]
_cell_length_c [8.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsGd(MoO4)2]
_chemical_formula_sum '[Cs2 Gd2 Mo4 O16]'
_cell_volume [390.0602]
_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 0.5000 0.0046 0.7500 1.0
Gd Gd1 2 0.0000 0.0385 0.7500 1.0
Mo Mo2 4 0.1966 0.4796 0.0043 1.0
O O3 4 0.0653 0.2849 0.5074 1.0
O O4 4 0.1867 0.2273 0.2054 1.0
O O5 4 0.1922 0.2310 0.8970 1.0
O O6 4 0.3571 0.3103 0.5122 1.0
]
|
[0.243,0.412,0.517,0.517,0.601,0.601,0.419,0.495,0.662,0.548,0.447,0.447,0.431,0.876,0.877,0.83,0.83,0.876,0.714,0.714,1.0,0.749,0.564,0.49,0.466,0.409,0.392,0.379,0.37,0.354,0.334,0.314,0.301,0.258,0.239,0.232,0.228,0.227,0.227,0.209]
|
COD
|
2208086
|
C12H10Fe2O10S2
|
data_[Fe8H40C48S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.3390]
_cell_length_b [5.9939]
_cell_length_c [17.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.1890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH5C6SO5]
_chemical_formula_sum '[Fe8 H40 C48 S8 O40]'
_cell_volume [1841.1223]
_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
[
Fe Fe0 8 0.0662 0.2975 0.3387 1.0
H H1 8 0.0154 0.1673 0.0544 1.0
H H2 8 0.0698 0.3385 0.1464 1.0
H H3 8 0.2100 0.4366 0.6319 1.0
H H4 8 0.2452 0.1584 0.8361 1.0
H H5 8 0.2488 0.4514 0.2415 1.0
C C6 8 0.0556 0.1826 0.1304 1.0
C C7 8 0.0643 0.4910 0.4167 1.0
C C8 8 0.1105 0.4984 0.3198 1.0
C C9 8 0.1202 0.0438 0.1674 1.0
C C10 8 0.1466 0.1338 0.4435 1.0
C C11 8 0.2474 0.0196 0.8102 1.0
S S12 8 0.0255 0.0872 0.1983 1.0
O O13 8 0.0640 0.3871 0.9673 1.0
O O14 8 0.1170 0.8938 0.1187 1.0
O O15 8 0.1392 0.3733 0.8090 1.0
O O16 8 0.1813 0.1078 0.2622 1.0
O O17 8 0.1966 0.9699 0.0069 1.0
]
|
[0.508,0.232,0.349,0.477,0.414,0.156,0.888,0.928,0.42,0.581,0.173,0.71,0.901,0.83,0.204,0.533,0.478,0.658,0.788,0.915,1.0,0.572,0.524,0.396,0.357,0.353,0.346,0.299,0.287,0.275,0.27,0.251,0.24,0.236,0.226,0.223,0.222,0.219,0.213,0.181]
|
COD
|
1551194
|
BaH2O4Te
|
data_[Ba4Te4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7252]
_cell_length_b [7.5820]
_cell_length_c [8.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTe(HO2)2]
_chemical_formula_sum '[Ba4 Te4 H8 O16]'
_cell_volume [484.8432]
_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 0.1177 0.1510 0.3320 1.0
Te Te1 4 0.2888 0.6871 0.5042 1.0
H H2 4 0.3190 0.0530 0.7100 1.0
H H3 4 0.4705 0.1080 0.6720 1.0
O O4 4 0.0749 0.6844 0.9522 1.0
O O5 4 0.2030 0.0024 0.8669 1.0
O O6 4 0.2807 0.5987 0.7033 1.0
O O7 4 0.3567 0.1040 0.6377 1.0
]
|
[0.355,0.347,0.574,0.331,0.574,0.547,0.835,0.449,0.616,0.656,0.473,0.59,0.899,0.766,0.641,0.419,0.609,0.609,0.577,0.304,1.0,0.842,0.719,0.718,0.68,0.58,0.543,0.509,0.461,0.441,0.435,0.43,0.417,0.416,0.411,0.372,0.367,0.35,0.329,0.328]
|
COD
|
2233282
|
C5H8N4
|
data_[H32C20N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4877]
_cell_length_b [6.7530]
_cell_length_c [12.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C5N4]
_chemical_formula_sum '[H32 C20 N16]'
_cell_volume [640.2216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0292 0.7245 0.9896 0.5
H H1 8 0.0456 0.2286 0.3137 0.5
H H2 8 0.0516 0.1233 0.0907 0.5
H H3 8 0.0720 0.1488 0.1110 0.5
H H4 8 0.1161 0.6247 0.6940 0.5
H H5 8 0.1494 0.6461 0.6956 0.5
H H6 4 0.0162 0.7500 0.1989 1.0
H H7 4 0.2150 0.7500 0.2018 1.0
C C8 4 0.0682 0.2500 0.0578 1.0
C C9 4 0.0767 0.7500 0.6668 1.0
C C10 4 0.0928 0.7500 0.5489 1.0
C C11 4 0.1097 0.7500 0.3411 1.0
C C12 4 0.2407 0.2500 0.9970 1.0
N N13 4 0.0506 0.2500 0.6123 1.0
N N14 4 0.0561 0.2500 0.5062 1.0
N N15 4 0.1142 0.7500 0.2343 1.0
N N16 4 0.2314 0.2500 0.8925 1.0
]
|
[0.264,0.54,0.211,0.165,0.359,0.473,0.153,0.577,0.293,0.155,0.313,0.907,0.548,0.307,0.377,0.581,0.96,0.407,0.973,0.5,1.0,0.158,0.096,0.085,0.077,0.076,0.061,0.058,0.051,0.051,0.05,0.048,0.036,0.033,0.03,0.028,0.027,0.026,0.024,0.024]
|
COD
|
2240653
|
C7H5BrO3
|
data_[H20C28Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7978]
_cell_length_b [10.5567]
_cell_length_c [18.4186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7BrO3]
_chemical_formula_sum '[H20 C28 Br4 O12]'
_cell_volume [723.1228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1470 0.0356 0.2101 1.0
H H1 4 0.2400 0.5640 0.1660 1.0
H H2 4 0.2624 0.0666 0.0913 1.0
H H3 4 0.3633 0.6065 0.5201 1.0
H H4 4 0.4800 0.1090 0.5350 1.0
C C5 4 0.1757 0.6563 0.7083 1.0
C C6 4 0.1867 0.5351 0.6809 1.0
C C7 4 0.2312 0.7381 0.1660 1.0
C C8 4 0.2558 0.5168 0.6104 1.0
C C9 4 0.3039 0.7424 0.5958 1.0
C C10 4 0.3149 0.6194 0.5682 1.0
C C11 4 0.3749 0.6476 0.0516 1.0
Br Br12 4 0.0933 0.6836 0.8048 1.0
O O13 4 0.2101 0.6225 0.1964 1.0
O O14 4 0.3529 0.5380 0.0727 1.0
O O15 4 0.4669 0.6747 0.9886 1.0
]
|
[0.309,0.282,0.444,0.59,0.396,0.562,0.48,0.323,0.447,0.47,0.326,0.322,0.381,0.588,0.476,0.514,0.392,0.463,0.854,0.327,1.0,0.555,0.406,0.353,0.34,0.297,0.288,0.249,0.245,0.211,0.198,0.198,0.197,0.194,0.191,0.186,0.174,0.169,0.162,0.161]
|
COD
|
2232611
|
C9H14Br2NO2
|
data_[H56C36Br8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6745]
_cell_length_b [16.0848]
_cell_length_c [5.9301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H14C9Br2NO2]
_chemical_formula_sum '[H56 C36 Br8 N4 O8]'
_cell_volume [1113.5660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0310 0.1812 0.8357 1.0
H H1 8 0.0354 0.0888 0.9192 1.0
H H2 8 0.0425 0.0988 0.3931 1.0
H H3 8 0.0584 0.5493 0.7182 1.0
H H4 8 0.0845 0.6189 0.5405 1.0
H H5 8 0.1212 0.1544 0.0176 1.0
H H6 8 0.2156 0.6794 0.8045 1.0
C C7 8 0.0348 0.6025 0.6615 1.0
C C8 8 0.0409 0.6667 0.8498 1.0
C C9 8 0.0446 0.1458 0.9633 1.0
C C10 8 0.1657 0.6735 0.9364 1.0
C C11 4 0.1823 0.7500 0.0827 1.0
Br Br12 8 0.2126 0.5737 0.0957 1.0
N N13 4 0.0108 0.7500 0.7492 1.0
O O14 4 0.0770 0.2500 0.3783 1.0
O O15 4 0.2006 0.7500 0.2814 1.0
]
|
[0.518,0.696,0.903,0.562,0.58,0.526,0.628,0.699,0.311,0.702,0.514,0.801,0.315,0.206,0.962,0.376,0.351,0.844,0.267,0.465,1.0,0.778,0.68,0.63,0.608,0.589,0.586,0.544,0.542,0.527,0.508,0.488,0.483,0.474,0.471,0.447,0.445,0.407,0.397,0.393]
|
COD
|
1550200
|
C7H9IN2S
|
data_[H72C56S8I8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6249]
_cell_length_b [7.2198]
_cell_length_c [14.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C7SIN2]
_chemical_formula_sum '[H72 C56 S8 I8 N16]'
_cell_volume [2002.5456]
_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
[
H H0 8 0.0161 0.2911 0.5575 1.0
H H1 8 0.0276 0.4314 0.8980 1.0
H H2 8 0.0305 0.2134 0.8799 1.0
H H3 8 0.0389 0.1692 0.0900 1.0
H H4 8 0.1377 0.1397 0.2258 1.0
H H5 8 0.1593 0.4050 0.9529 1.0
H H6 8 0.2037 0.2280 0.6114 1.0
H H7 8 0.2224 0.3040 0.3411 1.0
H H8 8 0.2389 0.1240 0.9150 1.0
C C9 8 0.0280 0.3082 0.9258 1.0
C C10 8 0.0846 0.2128 0.0901 1.0
C C11 8 0.1431 0.1944 0.1705 1.0
C C12 8 0.1555 0.3511 0.0092 1.0
C C13 8 0.2102 0.2569 0.1701 1.0
C C14 8 0.2158 0.3345 0.0874 1.0
C C15 8 0.2250 0.2579 0.7440 1.0
S S16 8 0.1457 0.3140 0.7540 1.0
I I17 8 0.1151 0.1732 0.4253 1.0
N N18 8 0.0914 0.2913 0.0121 1.0
N N19 8 0.2362 0.2254 0.6630 1.0
]
|
[0.212,0.605,0.341,0.384,0.98,0.757,0.471,0.31,0.424,0.606,0.58,0.991,0.27,0.651,0.433,0.332,0.794,0.463,0.736,0.485,1.0,0.586,0.497,0.495,0.493,0.478,0.426,0.411,0.408,0.404,0.402,0.375,0.35,0.32,0.309,0.304,0.296,0.295,0.278,0.272]
|
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