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
|
4336064
|
C7H4FeN6S2
|
data_[Fe1H4C14S2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5742]
_cell_length_b [6.1388]
_cell_length_c [11.4552]
_cell_angle_alpha [78.4226]
_cell_angle_beta [80.0358]
_cell_angle_gamma [78.2382]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH4C14(SN3)2]
_chemical_formula_sum '[Fe1 H4 C14 S2 N6]'
_cell_volume [372.3650]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.3086 0.1816 0.5395 1.0
H H2 2 0.4531 0.7877 0.3325 1.0
C C3 2 0.0742 0.2708 0.3558 1.0
C C4 2 0.1480 0.6079 0.2368 1.0
C C5 2 0.1919 0.4526 0.3383 1.0
C C6 2 0.3442 0.4777 0.4175 1.0
C C7 2 0.3855 0.3111 0.5229 1.0
C C8 2 0.3973 0.1970 0.0806 1.0
C C9 2 0.4721 0.6711 0.4004 1.0
S S10 2 0.3457 0.7966 0.8585 1.0
N N11 2 0.0233 0.8798 0.6297 1.0
N N12 2 0.1116 0.7366 0.1527 1.0
N N13 2 0.2446 0.1820 0.0395 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
|
2218023
|
C16H14O2
|
data_[H56C64O8]
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 [Cmc2_1]
_cell_length_a [12.9873]
_cell_length_b [11.0810]
_cell_length_c [8.8368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H7C8O]
_chemical_formula_sum '[H56 C64 O8]'
_cell_volume [1271.7240]
_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 0.0603 0.1445 0.5201 1.0
H H1 8 0.0604 0.4394 0.9462 1.0
H H2 8 0.1753 0.0304 0.3349 1.0
H H3 8 0.1800 0.2641 0.9011 1.0
H H4 8 0.1830 0.3608 0.4569 1.0
H H5 8 0.1875 0.4811 0.6693 1.0
H H6 4 0.0000 0.0329 0.4567 1.0
H H7 4 0.0000 0.3462 0.8464 1.0
C C8 8 0.0947 0.1534 0.2153 1.0
C C9 8 0.0950 0.2227 0.0847 1.0
C C10 8 0.1760 0.0772 0.2475 1.0
C C11 8 0.1788 0.2171 0.9883 1.0
C C12 8 0.2396 0.3580 0.5212 1.0
C C13 8 0.2418 0.4289 0.6492 1.0
C C14 4 0.0000 0.1192 0.4660 1.0
C C15 4 0.0000 0.1747 0.3122 1.0
C C16 4 0.0000 0.3008 0.0707 1.0
C C17 4 0.0000 0.3896 0.9404 1.0
O O18 4 0.0000 0.3063 0.3453 1.0
O O19 4 0.0000 0.3788 0.2053 1.0
]
|
[0.701,0.674,0.531,0.515,0.879,0.827,0.781,0.589,0.49,0.325,0.515,0.676,0.811,0.751,0.234,0.751,0.325,0.861,0.861,0.524,1.0,0.973,0.722,0.578,0.49,0.473,0.417,0.375,0.371,0.368,0.355,0.353,0.346,0.336,0.326,0.313,0.302,0.265,0.252,0.231]
|
COD
|
2235995
|
C7H7IN2
|
data_[H28C28I4N8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0734]
_cell_length_b [11.4528]
_cell_length_c [15.0758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7IN2]
_chemical_formula_sum '[H28 C28 I4 N8]'
_cell_volume [863.4644]
_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 0.1026 0.1306 0.1387 1.0
H H1 4 0.2580 0.5221 0.7528 1.0
H H2 4 0.2704 0.2446 0.7562 1.0
H H3 4 0.2860 0.5785 0.8977 1.0
H H4 4 0.2867 0.6274 0.6854 1.0
H H5 4 0.4382 0.7035 0.0181 1.0
H H6 4 0.4712 0.0379 0.7871 1.0
C C7 4 0.2314 0.1883 0.1310 1.0
C C8 4 0.2406 0.1158 0.9775 1.0
C C9 4 0.3231 0.1986 0.0496 1.0
C C10 4 0.3295 0.2374 0.6999 1.0
C C11 4 0.3818 0.5791 0.7341 1.0
C C12 4 0.4074 0.6396 0.8907 1.0
C C13 4 0.4976 0.7131 0.9620 1.0
I I14 4 0.0973 0.6216 0.1454 1.0
N N15 4 0.1852 0.0466 0.9234 1.0
N N16 4 0.4907 0.6542 0.8115 1.0
]
|
[0.279,0.304,0.377,0.235,0.347,0.572,0.403,0.291,0.443,0.34,0.455,0.452,0.627,0.217,0.266,0.441,0.548,0.604,0.316,0.256,1.0,0.751,0.437,0.419,0.411,0.38,0.363,0.354,0.34,0.315,0.31,0.309,0.302,0.288,0.273,0.254,0.251,0.243,0.235,0.23]
|
COD
|
2240962
|
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 [7.3570]
_cell_length_b [15.0010]
_cell_length_c [7.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10(C3O)3]
_chemical_formula_sum '[H40 C36 O12]'
_cell_volume [807.5045]
_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 0.0231 0.0725 0.8940 1.0
H H1 4 0.1158 0.5588 0.7685 1.0
H H2 4 0.1320 0.2021 0.9410 1.0
H H3 4 0.1559 0.5619 0.1674 1.0
H H4 4 0.1835 0.5580 0.5665 1.0
H H5 4 0.2256 0.1529 0.5026 1.0
H H6 4 0.3956 0.5483 0.8456 1.0
H H7 4 0.3972 0.0640 0.6891 1.0
H H8 4 0.4640 0.5622 0.6459 1.0
H H9 4 0.4830 0.1684 0.1688 1.0
C C10 4 0.0051 0.1717 0.3979 1.0
C C11 4 0.0142 0.2352 0.9001 1.0
C C12 4 0.0986 0.5841 0.6490 1.0
C C13 4 0.1295 0.6833 0.6583 1.0
C C14 4 0.1490 0.6296 0.1662 1.0
C C15 4 0.2921 0.7248 0.7256 1.0
C C16 4 0.2946 0.6799 0.2291 1.0
C C17 4 0.4543 0.6776 0.7901 1.0
C C18 4 0.4816 0.5792 0.7715 1.0
O O19 4 0.1466 0.1208 0.4574 1.0
O O20 4 0.4166 0.2191 0.6369 1.0
O O21 4 0.4403 0.6337 0.2903 1.0
]
|
[0.71,0.61,0.593,0.393,0.713,0.41,0.187,0.689,0.412,0.327,0.409,0.907,0.782,0.512,0.499,0.233,0.92,0.721,0.588,0.505,1.0,0.815,0.8,0.577,0.57,0.569,0.554,0.546,0.431,0.421,0.417,0.369,0.341,0.325,0.317,0.298,0.284,0.279,0.276,0.273]
|
COD
|
2207920
|
Mn6Sn6Yb
|
data_[Yb0.5Mn3Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5117]
_cell_length_b [5.5117]
_cell_length_c [4.4945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Yb0.5Mn3Sn3]
_chemical_formula_sum '[Yb0.5 Mn3 Sn3]'
_cell_volume [118.2451]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 0.5
Mn Mn1 3 0.0000 0.5000 0.5000 1.0
Sn Sn2 2 0.0000 0.0000 0.3286 0.5
Sn Sn3 2 0.3333 0.6667 0.0000 1.0
]
|
[0.893,0.476,0.795,0.643,0.418,0.993,0.755,0.893,0.418,0.562,0.687,0.206,0.931,0.993,0.791,0.643,0.609,0.562,0.791,0.206,1.0,0.888,0.574,0.553,0.372,0.368,0.337,0.162,0.058,0.007,0.007,0.005,0.005,0.002,0.002,0.002,0.0,0.0,0.0,-0.0]
|
COD
|
2200373
|
C2FKO4Sn
|
data_[K4Sn4C8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0692]
_cell_length_b [9.5398]
_cell_length_c [7.7245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSnC2O4F]
_chemical_formula_sum '[K4 Sn4 C8 O16 F4]'
_cell_volume [552.8645]
_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 0.3978 0.6783 0.0932 1.0
Sn Sn1 4 0.1359 0.1872 0.5079 1.0
C C2 4 0.2116 0.0046 0.1237 1.0
C C3 4 0.2383 0.0140 0.9347 1.0
O O4 4 0.1945 0.1245 0.1926 1.0
O O5 4 0.2093 0.6084 0.6956 1.0
O O6 4 0.2102 0.1360 0.8601 1.0
O O7 4 0.2816 0.5900 0.3704 1.0
F F8 4 0.3967 0.1382 0.6018 1.0
]
|
[0.413,0.606,0.348,0.518,0.207,0.49,0.332,0.696,0.571,0.719,0.417,0.469,0.604,0.513,0.698,0.565,0.407,0.845,0.248,0.442,1.0,0.874,0.857,0.699,0.577,0.56,0.548,0.485,0.47,0.437,0.427,0.389,0.379,0.369,0.357,0.345,0.332,0.327,0.325,0.324]
|
COD
|
2222669
|
C8H9N3
|
data_[H36C32N12]
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 [5.9128]
_cell_length_b [8.8215]
_cell_length_c [14.9791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8N3]
_chemical_formula_sum '[H36 C32 N12]'
_cell_volume [762.0792]
_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 0.0622 0.1333 0.2618 1.0
H H1 4 0.1232 0.6888 0.4475 1.0
H H2 4 0.1477 0.5447 0.6475 1.0
H H3 4 0.1832 0.5452 0.0694 1.0
H H4 4 0.2011 0.6711 0.8973 1.0
H H5 4 0.2788 0.6652 0.3763 1.0
H H6 4 0.3199 0.1013 0.0401 1.0
H H7 4 0.3209 0.0754 0.7070 1.0
H H8 4 0.3774 0.6214 0.6619 1.0
C C9 4 0.2121 0.1158 0.2952 1.0
C C10 4 0.2465 0.7310 0.4230 1.0
C C11 4 0.2945 0.1898 0.3778 1.0
C C12 4 0.3331 0.5627 0.1029 1.0
C C13 4 0.3453 0.1708 0.9966 1.0
C C14 4 0.3563 0.0159 0.2634 1.0
C C15 4 0.4170 0.0085 0.6848 1.0
C C16 4 0.4814 0.6623 0.0719 1.0
N N17 4 0.1875 0.2035 0.9227 1.0
N N18 4 0.2847 0.5597 0.6804 1.0
N N19 4 0.4527 0.7461 0.4957 1.0
]
|
[0.296,0.262,0.171,0.326,0.26,0.287,0.175,0.344,0.203,0.399,0.489,0.193,0.5,0.575,0.64,0.544,0.366,0.231,0.494,0.543,1.0,0.759,0.661,0.48,0.331,0.299,0.252,0.249,0.209,0.199,0.175,0.168,0.139,0.113,0.112,0.103,0.087,0.081,0.076,0.075]
|
COD
|
4313216
|
data_[Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9247]
_cell_length_b [3.9247]
_cell_length_c [7.5685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe2]'
_cell_volume [116.5774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5000 0.5000 0.2633 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
|
2019007
|
C14H22O6
|
data_[H44C28O12]
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 [13.4857]
_cell_length_b [5.0971]
_cell_length_c [11.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C7O3]
_chemical_formula_sum '[H44 C28 O12]'
_cell_volume [741.2367]
_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 0.0545 0.6485 0.4081 1.0
H H1 4 0.0712 0.5569 0.9594 1.0
H H2 4 0.1288 0.2110 0.8269 1.0
H H3 4 0.1527 0.1774 0.1348 1.0
H H4 4 0.1709 0.7498 0.9898 1.0
H H5 4 0.2345 0.1093 0.7178 1.0
H H6 4 0.2392 0.1459 0.3990 1.0
H H7 4 0.3900 0.0513 0.9295 1.0
H H8 4 0.4070 0.7332 0.5972 1.0
H H9 4 0.4683 0.2416 0.5224 1.0
H H10 4 0.4891 0.5330 0.6914 1.0
C C11 4 0.1024 0.7000 0.9273 1.0
C C12 4 0.1189 0.6109 0.8114 1.0
C C13 4 0.1763 0.1457 0.3211 1.0
C C14 4 0.2129 0.2042 0.2138 1.0
C C15 4 0.3043 0.0345 0.2147 1.0
C C16 4 0.4268 0.5460 0.6133 1.0
C C17 4 0.4524 0.0692 0.0072 1.0
O O18 4 0.0856 0.7356 0.7153 1.0
O O19 4 0.3383 0.1037 0.1229 1.0
O O20 4 0.3433 0.6409 0.7865 1.0
]
|
[0.239,0.423,0.156,0.607,0.827,0.267,0.833,0.64,0.861,0.793,0.41,0.249,0.685,0.974,0.921,0.672,0.866,0.14,0.417,0.631,1.0,0.797,0.384,0.343,0.298,0.213,0.203,0.2,0.179,0.176,0.166,0.135,0.129,0.128,0.106,0.089,0.088,0.087,0.085,0.084]
|
COD
|
2209032
|
Br4H22O12Sc2
|
data_[Sc2H22Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4120]
_cell_length_b [8.3680]
_cell_length_c [8.6270]
_cell_angle_alpha [95.1200]
_cell_angle_beta [114.5600]
_cell_angle_gamma [101.3300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScH11(BrO3)2]
_chemical_formula_sum '[Sc2 H22 Br4 O12]'
_cell_volume [468.3393]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.1204 0.1584 0.6739 1.0
H H1 2 0.0460 0.5710 0.3060 1.0
H H2 2 0.0570 0.8320 0.6590 1.0
H H3 2 0.0940 0.8600 0.1290 1.0
H H4 2 0.1360 0.0200 0.2110 1.0
H H5 2 0.1860 0.6710 0.4640 1.0
H H6 2 0.2730 0.4470 0.9490 1.0
H H7 2 0.3370 0.3280 0.0240 1.0
H H8 2 0.3640 0.3210 0.5270 1.0
H H9 2 0.3970 0.4420 0.6610 1.0
H H10 2 0.4110 0.9900 0.7810 1.0
H H11 2 0.4710 0.8480 0.1140 1.0
Br Br12 2 0.1359 0.6886 0.9160 1.0
Br Br13 2 0.4637 0.2492 0.3039 1.0
O O14 2 0.0337 0.9017 0.5916 1.0
O O15 2 0.0504 0.9223 0.1840 1.0
O O16 2 0.0651 0.6593 0.3758 1.0
O O17 2 0.2840 0.3490 0.9170 1.0
O O18 2 0.3306 0.3377 0.6131 1.0
O O19 2 0.4012 0.0878 0.8220 1.0
]
|
[0.259,0.417,0.546,0.237,0.245,0.465,0.357,0.384,0.37,0.483,0.457,0.268,0.665,0.539,0.33,0.683,0.377,0.587,0.466,0.321,1.0,0.938,0.927,0.764,0.748,0.702,0.653,0.608,0.557,0.551,0.537,0.527,0.518,0.51,0.501,0.496,0.495,0.484,0.42,0.414]
|
COD
|
2212853
|
C6H6N2O4S
|
data_[H24C24S4N8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4780]
_cell_length_b [14.6560]
_cell_length_c [7.4000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H6C6S(NO2)2]
_chemical_formula_sum '[H24 C24 S4 N8 O16]'
_cell_volume [809.1708]
_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 0.0507 0.3435 0.5343 1.0
H H1 4 0.0521 0.2333 0.2250 1.0
H H2 4 0.2637 0.4056 0.0396 1.0
H H3 4 0.2658 0.0955 0.9810 1.0
H H4 4 0.2974 0.4383 0.5692 1.0
H H5 4 0.3473 0.2505 0.7020 1.0
C C6 4 0.0356 0.4064 0.5265 1.0
C C7 4 0.1634 0.4432 0.0303 1.0
C C8 4 0.1838 0.4632 0.5458 1.0
C C9 4 0.3468 0.9631 0.9870 1.0
C C10 4 0.3655 0.0576 0.9956 1.0
C C11 4 0.4935 0.0949 0.5007 1.0
S S12 4 0.4804 0.2154 0.4666 1.0
N N13 4 0.1626 0.0715 0.4655 1.0
N N14 4 0.4506 0.7363 0.1570 1.0
O O15 4 0.0613 0.0365 0.3488 1.0
O O16 4 0.1203 0.1327 0.5661 1.0
O O17 4 0.1539 0.2566 0.9174 1.0
O O18 4 0.3277 0.7668 0.8441 1.0
]
|
[0.27,0.979,0.438,0.544,0.421,0.558,0.281,0.386,0.613,0.265,0.381,0.193,0.281,0.268,0.268,0.272,0.205,0.908,0.442,0.468,1.0,0.355,0.337,0.332,0.311,0.307,0.282,0.277,0.241,0.188,0.184,0.164,0.163,0.15,0.149,0.144,0.143,0.139,0.129,0.127]
|
COD
|
2220624
|
C10H8O3
|
data_[H32C40O12]
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_12_12_1]
_cell_length_a [5.6172]
_cell_length_b [10.1460]
_cell_length_c [14.9899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C10O3]
_chemical_formula_sum '[H32 C40 O12]'
_cell_volume [854.3060]
_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 0.0010 0.2670 0.8964 1.0
H H1 4 0.0975 0.6607 0.7253 1.0
H H2 4 0.1150 0.0050 0.0227 1.0
H H3 4 0.1267 0.1657 0.4818 1.0
H H4 4 0.1304 0.3800 0.8349 1.0
H H5 4 0.1957 0.2917 0.3564 1.0
H H6 4 0.1999 0.5968 0.1871 1.0
H H7 4 0.2342 0.5271 0.5611 1.0
C C8 4 0.0043 0.2936 0.6794 1.0
C C9 4 0.0469 0.2115 0.7620 1.0
C C10 4 0.0773 0.9438 0.9725 1.0
C C11 4 0.1200 0.2861 0.8466 1.0
C C12 4 0.1241 0.4634 0.5779 1.0
C C13 4 0.1437 0.7665 0.3716 1.0
C C14 4 0.1636 0.3888 0.6534 1.0
C C15 4 0.1959 0.7734 0.8724 1.0
C C16 4 0.2372 0.8485 0.9478 1.0
C C17 4 0.2496 0.8832 0.2480 1.0
O O18 4 0.0151 0.7400 0.4313 1.0
O O19 4 0.0771 0.8641 0.3113 1.0
O O20 4 0.2248 0.9654 0.1926 1.0
]
|
[0.278,0.294,0.194,0.3,0.24,0.211,0.262,0.33,0.131,0.397,0.163,0.374,0.329,0.2,0.406,0.349,0.322,0.333,0.6,0.282,1.0,0.906,0.799,0.621,0.59,0.56,0.557,0.555,0.418,0.411,0.385,0.381,0.309,0.284,0.252,0.248,0.227,0.224,0.209,0.203]
|
COD
|
2239685
|
C10H4ClFO3
|
data_[H16C40Cl4O12F4]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7060]
_cell_length_b [5.7250]
_cell_length_c [32.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C10ClO3F]
_chemical_formula_sum '[H16 C40 Cl4 O12 F4]'
_cell_volume [877.4961]
_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 0.0960 0.6991 0.5360 1.0
H H1 4 0.1861 0.3094 0.4650 1.0
H H2 4 0.2100 0.7322 0.3614 1.0
H H3 4 0.2360 0.9520 0.1654 1.0
C C4 4 0.0018 0.8983 0.9374 1.0
C C5 4 0.0529 0.2411 0.5971 1.0
C C6 4 0.0679 0.2284 0.3148 1.0
C C7 4 0.0916 0.4627 0.1181 1.0
C C8 4 0.1204 0.8779 0.3562 1.0
C C9 4 0.1415 0.6015 0.5586 1.0
C C10 4 0.1443 0.8078 0.1597 1.0
C C11 4 0.1954 0.0125 0.3231 1.0
C C12 4 0.2192 0.8361 0.9681 1.0
C C13 4 0.2258 0.6766 0.1252 1.0
Cl Cl14 4 0.1874 0.3919 0.2740 1.0
O O15 4 0.0768 0.5567 0.8979 1.0
O O16 4 0.1558 0.3257 0.0847 1.0
O O17 4 0.2146 0.0422 0.4970 1.0
F F18 4 0.0950 0.0630 0.7984 1.0
]
|
[0.974,0.974,0.461,0.724,0.761,0.761,0.408,0.94,0.194,0.697,0.697,0.272,0.942,0.727,0.53,0.06,0.977,0.977,0.974,0.419,1.0,0.976,0.899,0.638,0.467,0.462,0.457,0.326,0.299,0.288,0.287,0.249,0.233,0.232,0.218,0.193,0.182,0.168,0.165,0.152]
|
COD
|
2222089
|
C14H14N2O4S2
|
data_[H56C56S8N8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4211]
_cell_length_b [13.3470]
_cell_length_c [14.1410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7SNO2]
_chemical_formula_sum '[H56 C56 S8 N8 O16]'
_cell_volume [1572.2255]
_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 0.0128 0.1035 0.3301 1.0
H H1 8 0.0650 0.2990 0.4790 1.0
H H2 8 0.1208 0.1039 0.9702 1.0
H H3 8 0.1337 0.1746 0.2008 1.0
H H4 8 0.1580 0.4692 0.2534 1.0
H H5 8 0.1727 0.1373 0.8165 1.0
H H6 8 0.2327 0.0356 0.5484 1.0
C C7 8 0.0187 0.1676 0.1992 1.0
C C8 8 0.0647 0.2499 0.3620 1.0
C C9 8 0.1175 0.4369 0.6395 1.0
C C10 8 0.1815 0.4813 0.1921 1.0
C C11 8 0.1868 0.0618 0.9408 1.0
C C12 8 0.2184 0.0817 0.8497 1.0
C C13 8 0.2449 0.4782 0.5127 1.0
S S14 8 0.0214 0.3499 0.8224 1.0
N N15 8 0.1474 0.4155 0.5517 1.0
O O16 8 0.0193 0.2522 0.4477 1.0
O O17 8 0.1622 0.3062 0.3370 1.0
]
|
[0.499,0.482,0.429,0.583,0.294,0.396,0.526,0.298,0.672,0.946,0.581,0.421,0.675,0.524,0.514,0.618,0.297,0.522,0.455,0.69,1.0,0.728,0.556,0.539,0.367,0.364,0.322,0.309,0.256,0.251,0.226,0.203,0.195,0.178,0.177,0.173,0.164,0.157,0.155,0.139]
|
COD
|
2017701
|
H8N2O8Te2W
|
data_[Te4W2N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4430]
_cell_length_b [6.8830]
_cell_length_c [9.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Te2W(NO4)2]
_chemical_formula_sum '[Te4 W2 N4 O16]'
_cell_volume [407.6175]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.4550 0.7104 0.9943 1.0
Te Te1 2 0.4640 0.4748 0.6432 1.0
W W2 2 0.3239 0.4253 0.2616 1.0
N N3 2 0.0340 0.9640 0.1070 1.0
N N4 2 0.1320 0.0190 0.5980 1.0
O O5 2 0.1270 0.5930 0.1690 1.0
O O6 2 0.1770 0.3910 0.5910 1.0
O O7 2 0.1800 0.2550 0.2960 1.0
O O8 2 0.2900 0.2740 0.0840 1.0
O O9 2 0.4340 0.7400 0.7100 1.0
O O10 2 0.4350 0.0640 0.8430 1.0
O O11 2 0.4410 0.5720 0.4420 1.0
O O12 2 0.4910 0.8850 0.1480 1.0
]
|
[0.154,0.492,0.338,0.492,0.338,0.694,0.677,0.694,0.591,0.682,0.346,0.591,0.682,0.346,0.635,0.743,0.686,0.429,0.743,0.429,1.0,0.575,0.526,0.504,0.498,0.48,0.451,0.436,0.428,0.407,0.406,0.378,0.357,0.352,0.348,0.336,0.335,0.321,0.315,0.314]
|
COD
|
2210843
|
C12H12Br4O2
|
data_[H48C48Br16O8]
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 [C2/c]
_cell_length_a [17.5460]
_cell_length_b [12.5220]
_cell_length_c [7.4050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C6Br2O]
_chemical_formula_sum '[H48 C48 Br16 O8]'
_cell_volume [1495.3182]
_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 0.0696 0.4086 0.2629 1.0
H H1 8 0.0725 0.1101 0.7802 1.0
H H2 8 0.1431 0.2431 0.3915 1.0
H H3 8 0.1690 0.3870 0.1654 1.0
H H4 8 0.1836 0.3174 0.0060 1.0
H H5 8 0.2248 0.2847 0.2281 1.0
C C6 8 0.0427 0.1449 0.2669 1.0
C C7 8 0.0435 0.0464 0.7680 1.0
C C8 8 0.0468 0.3467 0.3054 1.0
C C9 8 0.0824 0.0510 0.2830 1.0
C C10 8 0.0898 0.2484 0.2789 1.0
C C11 8 0.1765 0.3157 0.1280 1.0
Br Br12 8 0.0708 0.3622 0.5883 1.0
Br Br13 8 0.1972 0.0437 0.3341 1.0
O O14 8 0.1061 0.2535 0.1056 1.0
]
|
[0.287,0.785,0.3,0.583,0.562,0.711,0.686,0.945,0.555,0.652,0.745,0.587,0.409,0.199,0.835,0.279,0.451,0.488,0.298,0.407,1.0,0.498,0.483,0.401,0.353,0.334,0.316,0.306,0.3,0.297,0.273,0.267,0.225,0.222,0.22,0.214,0.205,0.2,0.192,0.186]
|
COD
|
2232775
|
C4H8KO12Yb
|
data_[K4Yb4H32C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Yb 1.1000 1.7500 1.0840
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 [I4_1/a]
_cell_length_a [11.3502]
_cell_length_b [11.3502]
_cell_length_c [8.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KYbH8(CO3)4]
_chemical_formula_sum '[K4 Yb4 H32 C16 O48]'
_cell_volume [1148.3900]
_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
Yb Yb1 4 0.0000 0.0000 0.5000 1.0
H H2 16 0.0973 0.2480 0.2537 1.0
H H3 16 0.1625 0.2637 0.1236 1.0
C C4 16 0.0038 0.2744 0.5448 1.0
O O5 16 0.0045 0.1976 0.4414 1.0
O O6 16 0.0084 0.3827 0.5313 1.0
O O7 16 0.1434 0.7943 0.0428 1.0
]
|
[0.502,0.502,0.246,0.781,0.613,0.388,0.554,0.393,0.565,0.223,0.662,0.562,0.798,0.731,0.695,0.534,0.454,0.973,0.651,0.988,1.0,0.877,0.762,0.733,0.692,0.647,0.473,0.469,0.457,0.451,0.439,0.425,0.425,0.401,0.398,0.378,0.357,0.337,0.323,0.317]
|
COD
|
2221205
|
C8H5ClN2
|
data_[H20C32N8Cl4]
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 [9.1299]
_cell_length_b [3.8082]
_cell_length_c [22.5232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8N2Cl]
_chemical_formula_sum '[H20 C32 N8 Cl4]'
_cell_volume [731.8165]
_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 0.0065 0.2425 0.7003 1.0
H H1 4 0.2238 0.5049 0.0646 1.0
H H2 4 0.3147 0.7165 0.1696 1.0
H H3 4 0.3943 0.2472 0.5218 1.0
H H4 4 0.4226 0.1816 0.2686 1.0
C C5 4 0.1021 0.7221 0.8238 1.0
C C6 4 0.1606 0.6552 0.3873 1.0
C C7 4 0.3321 0.0128 0.5897 1.0
C C8 4 0.3518 0.5593 0.8355 1.0
C C9 4 0.3864 0.6150 0.1526 1.0
C C10 4 0.4072 0.6868 0.8986 1.0
C C11 4 0.4324 0.1615 0.5642 1.0
C C12 4 0.4586 0.0934 0.3108 1.0
N N13 4 0.1957 0.5811 0.7980 1.0
N N14 4 0.3059 0.6668 0.4243 1.0
Cl Cl15 4 0.0269 0.0225 0.9184 1.0
]
|
[0.187,0.318,0.378,0.299,0.281,0.299,0.296,0.343,0.264,0.874,0.566,0.286,0.146,0.181,0.282,0.423,0.482,0.579,0.352,0.635,1.0,0.833,0.706,0.678,0.652,0.493,0.467,0.431,0.428,0.404,0.378,0.335,0.329,0.327,0.317,0.315,0.303,0.295,0.267,0.264]
|
COD
|
2219713
|
C5H6O4S3
|
data_[H24C20S12O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8990]
_cell_length_b [5.9650]
_cell_length_c [7.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C5S3O4]
_chemical_formula_sum '[H24 C20 S12 O16]'
_cell_volume [851.6591]
_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 0.1105 0.3263 0.5448 1.0
H H1 8 0.1700 0.1438 0.5635 1.0
H H2 8 0.1870 0.4212 0.1434 1.0
C C3 8 0.1335 0.2201 0.6261 1.0
C C4 8 0.1683 0.3480 0.7796 1.0
C C5 4 0.0000 0.1889 0.7500 1.0
S S6 8 0.0695 0.0181 0.6889 1.0
S S7 4 0.0000 0.4628 0.7500 1.0
O O8 8 0.1701 0.2803 0.9317 1.0
O O9 8 0.2001 0.4629 0.2431 1.0
]
|
[0.963,0.837,0.909,0.345,0.463,0.219,0.535,0.928,0.66,0.444,0.261,0.642,0.737,0.791,0.828,0.727,0.547,0.743,0.423,0.642,1.0,0.951,0.884,0.769,0.668,0.465,0.381,0.372,0.331,0.284,0.266,0.265,0.254,0.23,0.208,0.203,0.188,0.174,0.155,0.155]
|
COD
|
2018823
|
C12H8Br2
|
data_[H32C48Br8]
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 [9.5200]
_cell_length_b [6.5032]
_cell_length_c [17.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6Br]
_chemical_formula_sum '[H32 C48 Br8]'
_cell_volume [1041.2863]
_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 0.1673 0.6653 0.8644 1.0
H H1 4 0.2306 0.0414 0.9872 1.0
H H2 4 0.2496 0.6674 0.0098 1.0
H H3 4 0.2827 0.1551 0.5735 1.0
H H4 4 0.3741 0.5811 0.8032 1.0
H H5 4 0.4248 0.5221 0.6527 1.0
H H6 4 0.4309 0.5689 0.4253 1.0
H H7 4 0.4496 0.6550 0.2109 1.0
C C8 4 0.0419 0.1069 0.3641 1.0
C C9 4 0.0601 0.2128 0.8998 1.0
C C10 4 0.1826 0.5277 0.8909 1.0
C C11 4 0.2183 0.1777 0.9599 1.0
C C12 4 0.2331 0.5407 0.9817 1.0
C C13 4 0.2516 0.1398 0.5174 1.0
C C14 4 0.3027 0.1026 0.3744 1.0
C C15 4 0.3208 0.2051 0.9113 1.0
C C16 4 0.3865 0.0494 0.3284 1.0
C C17 4 0.4205 0.0630 0.9012 1.0
C C18 4 0.4903 0.1909 0.3196 1.0
C C19 4 0.4942 0.6178 0.6453 1.0
Br Br20 4 0.0797 0.0012 0.1227 1.0
Br Br21 4 0.1315 0.5181 0.2179 1.0
]
|
[0.327,0.387,0.211,0.455,0.315,0.332,0.467,0.641,0.69,0.673,0.162,0.521,0.576,0.276,0.332,0.379,0.564,0.617,0.693,0.373,1.0,0.977,0.954,0.864,0.845,0.811,0.728,0.694,0.642,0.585,0.526,0.509,0.472,0.464,0.447,0.441,0.438,0.423,0.422,0.415]
|
COD
|
2209700
|
C19H12CuN3S
|
data_[Cu4H48C76S4N12]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0249]
_cell_length_b [15.8550]
_cell_length_c [10.8836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuH12C19SN3]
_chemical_formula_sum '[Cu4 H48 C76 S4 N12]'
_cell_volume [1557.3320]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2338 0.7500 0.5627 1.0
H H1 8 0.0394 0.0927 0.2963 1.0
H H2 8 0.0891 0.0390 0.7802 1.0
H H3 8 0.1077 0.1835 0.7778 1.0
H H4 8 0.1471 0.5692 0.0530 1.0
H H5 8 0.1837 0.0744 0.0632 1.0
H H6 8 0.2132 0.1519 0.4215 1.0
C C7 8 0.0292 0.0705 0.7280 1.0
C C8 8 0.0410 0.1563 0.7262 1.0
C C9 8 0.0489 0.7031 0.3550 1.0
C C10 8 0.0732 0.5300 0.3485 1.0
C C11 8 0.0955 0.0587 0.3481 1.0
C C12 8 0.1576 0.5803 0.4300 1.0
C C13 8 0.1983 0.0939 0.4231 1.0
C C14 8 0.2178 0.5440 0.0028 1.0
C C15 8 0.2383 0.0419 0.0082 1.0
C C16 4 0.0620 0.7500 0.8081 1.0
S S17 4 0.0130 0.2500 0.0539 1.0
N N18 8 0.1428 0.6667 0.4323 1.0
N N19 4 0.1241 0.7500 0.7150 1.0
]
|
[0.252,0.558,0.365,0.288,0.418,0.493,0.155,0.216,0.124,0.353,0.46,0.663,0.301,0.207,0.6,0.28,0.565,0.621,0.336,0.444,1.0,0.661,0.559,0.461,0.456,0.381,0.375,0.339,0.337,0.334,0.331,0.307,0.274,0.269,0.258,0.249,0.247,0.237,0.235,0.224]
|
COD
|
2237118
|
C6H3ClN2SSe
|
data_[H12C24Se4S4N8Cl4]
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
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0412]
_cell_length_b [19.5870]
_cell_length_c [7.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C6SeSN2Cl]
_chemical_formula_sum '[H12 C24 Se4 S4 N8 Cl4]'
_cell_volume [799.3846]
_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 0.3274 0.6438 0.7498 1.0
H H1 4 0.3468 0.5201 0.7866 1.0
H H2 4 0.4712 0.1078 0.2919 1.0
Se Se3 4 0.1976 0.6842 0.1963 1.0
C C4 4 0.2578 0.5518 0.2343 1.0
C C5 4 0.3344 0.0189 0.7494 1.0
C C6 4 0.3579 0.1431 0.7896 1.0
C C7 4 0.3771 0.6080 0.2132 1.0
C C8 4 0.4522 0.6174 0.7427 1.0
C C9 4 0.4642 0.5461 0.7647 1.0
S S10 4 0.1588 0.0811 0.7961 1.0
N N11 4 0.0334 0.5642 0.2406 1.0
N N12 4 0.0347 0.1262 0.2761 1.0
Cl Cl13 4 0.2991 0.2267 0.8252 1.0
]
|
[0.1,0.191,0.177,0.268,0.42,0.396,0.386,0.422,0.726,0.351,0.662,0.249,0.365,0.605,0.674,0.798,0.539,0.782,0.44,0.868,1.0,0.225,0.201,0.181,0.181,0.161,0.144,0.125,0.125,0.123,0.123,0.121,0.121,0.113,0.103,0.102,0.087,0.084,0.081,0.075]
|
COD
|
2208149
|
C10H8Br2CdN2
|
data_[Cd4H32C40Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [17.2270]
_cell_length_b [9.6180]
_cell_length_c [7.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH8C10(BrN)2]
_chemical_formula_sum '[Cd4 H32 C40 Br8 N8]'
_cell_volume [1155.2201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.4141 0.7500 1.0
H H1 8 0.0629 0.1156 0.3408 1.0
H H2 8 0.1682 0.3059 0.0712 1.0
H H3 8 0.1910 0.1046 0.5623 1.0
H H4 8 0.2468 0.1109 0.1784 1.0
C C5 8 0.0411 0.0904 0.8227 1.0
C C6 8 0.0853 0.0298 0.3877 1.0
C C7 8 0.1472 0.2196 0.0224 1.0
C C8 8 0.1614 0.0235 0.5195 1.0
C C9 8 0.1946 0.1037 0.0895 1.0
Br Br10 8 0.0985 0.4068 0.4964 1.0
N N11 8 0.0725 0.2152 0.8909 1.0
]
|
[0.554,0.701,0.483,0.938,0.284,0.493,0.53,0.865,0.678,0.622,0.715,0.659,0.753,0.752,0.493,0.994,0.716,0.636,0.199,0.535,1.0,0.467,0.326,0.298,0.29,0.261,0.258,0.253,0.249,0.236,0.217,0.21,0.204,0.194,0.182,0.177,0.171,0.164,0.147,0.144]
|
COD
|
2227404
|
C8H2F5N3S
|
data_[H8C32S4N12F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8970]
_cell_length_b [7.0680]
_cell_length_c [11.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C8SN3F5]
_chemical_formula_sum '[H8 C32 S4 N12 F20]'
_cell_volume [939.8421]
_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 0.0105 0.0399 0.6330 1.0
H H1 4 0.0463 0.6541 0.7894 1.0
C C2 4 0.0845 0.7398 0.9521 1.0
C C3 4 0.1835 0.5294 0.5925 1.0
C C4 4 0.2563 0.1198 0.1630 1.0
C C5 4 0.2688 0.2028 0.6154 1.0
C C6 4 0.3188 0.0900 0.2800 1.0
C C7 4 0.3391 0.0642 0.6800 1.0
C C8 4 0.3884 0.2282 0.3459 1.0
C C9 4 0.3991 0.0984 0.7954 1.0
S S10 4 0.1706 0.5666 0.4411 1.0
N N11 4 0.0341 0.6317 0.8584 1.0
N N12 4 0.0702 0.7145 0.0601 1.0
N N13 4 0.1275 0.6519 0.6395 1.0
F F14 4 0.2122 0.1640 0.5024 1.0
F F15 4 0.3161 0.5780 0.8328 1.0
F F16 4 0.3490 0.6042 0.1292 1.0
F F17 4 0.4469 0.1942 0.4589 1.0
F F18 4 0.4673 0.5342 0.3587 1.0
]
|
[0.46,0.447,0.294,0.546,0.618,0.299,0.619,0.522,0.221,0.377,0.256,0.619,0.551,0.932,0.447,0.582,0.434,0.603,0.355,0.522,1.0,0.678,0.433,0.404,0.368,0.307,0.299,0.291,0.274,0.241,0.238,0.221,0.194,0.191,0.168,0.16,0.151,0.15,0.15,0.144]
|
COD
|
2104991
|
F5KORb2Ti
|
data_[K4Rb8Ti4O3.84F19.68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9002]
_cell_length_b [8.9002]
_cell_length_c [8.9002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K4Rb8Ti4O3.84F19.68]
_chemical_formula_sum '[K4 Rb8 Ti4 O3.84 F19.68]'
_cell_volume [705.0165]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 32 0.2420 0.2420 0.2580 0.25
K K1 4 0.0000 0.0000 0.5000 1.0
Ti Ti2 4 0.0000 0.0000 0.0000 1.0
O O3 96 0.0000 0.0328 0.2077 0.02
F F4 96 0.0000 0.0328 0.2077 0.06
O O5 24 0.0000 0.0000 0.2151 0.08
F F6 24 0.0000 0.0000 0.2151 0.58
]
|
[0.45,0.315,0.651,0.557,0.388,0.819,0.738,0.974,0.897,0.779,0.222,0.506,0.192,0.695,0.594,0.594,0.848,0.493,0.858,0.695,1.0,0.609,0.527,0.346,0.327,0.318,0.277,0.193,0.178,0.055,0.024,0.022,0.021,0.019,0.017,0.015,0.01,0.008,0.008,0.007]
|
COD
|
2215609
|
C6H3Cl3O
|
data_[H12C24Cl12O4]
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
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 [3.8181]
_cell_length_b [15.7420]
_cell_length_c [12.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C6Cl3O]
_chemical_formula_sum '[H12 C24 Cl12 O4]'
_cell_volume [726.0583]
_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 0.0169 0.0362 0.3200 1.0
H H1 4 0.0670 0.1669 0.9822 1.0
H H2 4 0.4089 0.7343 0.3502 1.0
C C3 4 0.0045 0.7329 0.1029 1.0
C C4 4 0.0325 0.5940 0.1846 1.0
C C5 4 0.0664 0.1473 0.4024 1.0
C C6 4 0.1833 0.7360 0.6981 1.0
C C7 4 0.2048 0.6277 0.2781 1.0
C C8 4 0.2871 0.7125 0.2867 1.0
Cl Cl9 4 0.2802 0.1071 0.5218 1.0
Cl Cl10 4 0.2864 0.6292 0.7028 1.0
Cl Cl11 4 0.3296 0.5615 0.3886 1.0
O O12 4 0.1072 0.2180 0.9843 1.0
]
|
[0.294,0.302,0.338,0.5,0.328,0.205,0.353,0.402,0.566,0.476,0.464,0.643,0.457,0.326,0.504,0.464,0.642,0.551,0.53,0.531,1.0,0.536,0.376,0.364,0.364,0.315,0.299,0.264,0.23,0.214,0.203,0.201,0.198,0.175,0.175,0.168,0.168,0.165,0.161,0.159]
|
COD
|
2204117
|
C4H12O4P2PbS4
|
data_[P8H48Pb4C16S16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
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 [Pbcn]
_cell_length_a [17.7380]
_cell_length_b [9.2180]
_cell_length_c [9.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [P2H12PbC4(SO)4]
_chemical_formula_sum '[P8 H48 Pb4 C16 S16 O16]'
_cell_volume [1506.8979]
_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
[
P P0 8 0.1232 0.3229 0.4749 1.0
H H1 8 0.0745 0.0785 0.3060 1.0
H H2 8 0.0781 0.1503 0.1540 1.0
H H3 8 0.1516 0.1248 0.2420 1.0
H H4 8 0.1894 0.1890 0.8880 1.0
H H5 8 0.2373 0.0500 0.9070 1.0
H H6 8 0.2449 0.3430 0.2820 1.0
Pb Pb7 4 0.0000 0.4425 0.7500 1.0
C C8 8 0.0997 0.1488 0.2490 1.0
C C9 8 0.2385 0.1490 0.8800 1.0
S S10 8 0.0723 0.1981 0.6191 1.0
S S11 8 0.1106 0.4644 0.0000 1.0
O O12 8 0.0927 0.2918 0.3163 1.0
O O13 8 0.2088 0.2756 0.4737 1.0
]
|
[0.86,0.833,0.679,0.881,0.894,0.657,0.887,0.83,0.963,0.691,0.807,0.958,0.655,0.835,0.812,0.813,0.709,0.563,0.824,0.963,1.0,0.938,0.879,0.871,0.866,0.866,0.831,0.826,0.804,0.804,0.804,0.786,0.777,0.764,0.759,0.759,0.759,0.751,0.745,0.732]
|
COD
|
1565824
|
C4H2N2S
|
data_[H8C16S4N8]
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 [3.7924]
_cell_length_b [19.8932]
_cell_length_c [7.3049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C4SN2]
_chemical_formula_sum '[H8 C16 S4 N8]'
_cell_volume [476.3748]
_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 0.0132 0.5498 0.1745 1.0
H H1 4 0.3931 0.7450 0.7686 1.0
C C2 4 0.1102 0.5942 0.2205 1.0
C C3 4 0.2586 0.6178 0.4204 1.0
C C4 4 0.2876 0.5792 0.5943 1.0
C C5 4 0.3263 0.7096 0.2784 1.0
S S6 4 0.1258 0.6566 0.0655 1.0
N N7 4 0.3134 0.5494 0.7340 1.0
N N8 4 0.3821 0.6840 0.4550 1.0
]
|
[0.555,0.306,0.649,0.651,0.9,0.318,0.548,0.868,0.714,0.565,0.658,0.625,0.348,0.573,0.913,0.533,0.307,0.557,0.398,0.706,1.0,0.902,0.521,0.34,0.284,0.24,0.204,0.204,0.194,0.188,0.168,0.167,0.164,0.159,0.159,0.143,0.142,0.142,0.14,0.13]
|
COD
|
2212639
|
C3H3NOS2
|
data_[H12C12S8N4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1876]
_cell_length_b [7.5574]
_cell_length_c [10.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3S2NO]
_chemical_formula_sum '[H12 C12 S8 N4 O4]'
_cell_volume [524.4975]
_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 0.0770 0.6560 0.4750 1.0
H H1 4 0.4660 0.2320 0.3180 1.0
H H2 4 0.4720 0.1590 0.6930 1.0
C C3 4 0.0069 0.6251 0.8653 1.0
C C4 4 0.2280 0.1639 0.1284 1.0
C C5 4 0.3812 0.2075 0.7302 1.0
S S6 4 0.2283 0.0330 0.7531 1.0
S S7 4 0.2378 0.5363 0.9099 1.0
N N8 4 0.0251 0.2192 0.0831 1.0
O O9 4 0.2771 0.0280 0.0899 1.0
]
|
[0.427,0.636,0.627,0.64,0.449,0.594,0.706,0.243,0.261,0.561,0.736,0.232,0.668,0.326,0.486,0.727,0.535,0.862,0.577,0.563,1.0,0.745,0.737,0.73,0.702,0.539,0.479,0.462,0.461,0.399,0.392,0.36,0.356,0.355,0.339,0.328,0.324,0.318,0.31,0.296]
|
COD
|
2243240
|
C4H5N3O4
|
data_[H10C8N6O8]
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 [P-1]
_cell_length_a [5.5920]
_cell_length_b [7.2162]
_cell_length_c [8.4021]
_cell_angle_alpha [109.1480]
_cell_angle_beta [93.8890]
_cell_angle_gamma [103.2820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C4N3O4]
_chemical_formula_sum '[H10 C8 N6 O8]'
_cell_volume [307.9210]
_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 0.0200 0.9350 0.6740 1.0
H H1 2 0.1554 0.3643 0.6186 1.0
H H2 2 0.1620 0.7990 0.0390 1.0
H H3 2 0.2700 0.6200 0.3670 1.0
H H4 2 0.2708 0.3452 0.1047 1.0
C C5 2 0.1040 0.4565 0.7065 1.0
C C6 2 0.1335 0.3868 0.1442 1.0
C C7 2 0.3594 0.9878 0.7250 1.0
C C8 2 0.4182 0.0890 0.3417 1.0
N N9 2 0.0976 0.6912 0.9318 1.0
N N10 2 0.1358 0.5363 0.2881 1.0
N N11 2 0.2527 0.5936 0.8388 1.0
O O12 2 0.1479 0.8828 0.6259 1.0
O O13 2 0.2128 0.9966 0.2457 1.0
O O14 2 0.3861 0.1288 0.8554 1.0
O O15 2 0.4521 0.2301 0.4802 1.0
]
|
[0.658,0.451,0.458,0.457,0.36,0.623,0.267,0.501,0.356,0.676,0.305,0.438,0.301,0.701,0.633,0.566,0.446,0.576,0.607,0.496,1.0,0.685,0.629,0.46,0.409,0.409,0.394,0.379,0.358,0.358,0.338,0.318,0.318,0.3,0.289,0.273,0.26,0.24,0.23,0.23]
|
COD
|
2012691
|
AgH2Ni3O12P3
|
data_[Ni12Ag4P12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8650]
_cell_length_b [12.1170]
_cell_length_c [6.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni3AgP3(HO6)2]
_chemical_formula_sum '[Ni12 Ag4 P12 H8 O48]'
_cell_volume [850.5518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 8 0.2109 0.3371 0.6226 1.0
Ni Ni1 4 0.0000 0.2238 0.7500 1.0
Ag Ag2 4 0.0000 0.4694 0.2500 1.0
P P3 8 0.2236 0.3870 0.1145 1.0
P P4 4 0.0000 0.1845 0.2500 1.0
H H5 8 0.1290 0.0200 0.8240 1.0
O O6 8 0.0354 0.2574 0.4643 1.0
O O7 8 0.1079 0.1076 0.2648 1.0
O O8 8 0.1369 0.0951 0.8422 1.0
O O9 8 0.1570 0.3274 0.8873 1.0
O O10 8 0.1638 0.4999 0.6055 1.0
O O11 8 0.2178 0.3183 0.3092 1.0
]
|
[0.512,0.663,0.7,0.697,0.74,0.7,0.43,0.962,0.865,0.244,0.829,0.477,0.524,0.385,0.479,0.889,0.904,0.769,0.495,0.812,1.0,0.682,0.622,0.578,0.555,0.541,0.496,0.443,0.42,0.413,0.348,0.299,0.285,0.283,0.283,0.264,0.261,0.254,0.231,0.223]
|
COD
|
1543904
|
C5H8N4OS
|
data_[H32C20S4N16O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9685]
_cell_length_b [18.8795]
_cell_length_c [8.2913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5SN4O]
_chemical_formula_sum '[H32 C20 S4 N16 O4]'
_cell_volume [777.4988]
_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 0.0580 0.1079 0.5490 1.0
H H1 4 0.1170 0.5344 0.2750 1.0
H H2 4 0.1970 0.1727 0.7590 1.0
H H3 4 0.2450 0.7469 0.0840 1.0
H H4 4 0.2760 0.0064 0.4270 1.0
H H5 4 0.3130 0.0046 0.8750 1.0
H H6 4 0.3580 0.0671 0.3360 1.0
H H7 4 0.4030 0.2224 0.6900 1.0
C C8 4 0.2751 0.7079 0.5541 1.0
C C9 4 0.2761 0.5903 0.4361 1.0
C C10 4 0.3736 0.1753 0.7323 1.0
C C11 4 0.4288 0.1250 0.5957 1.0
C C12 4 0.4443 0.6616 0.6253 1.0
S S13 4 0.1019 0.6687 0.3947 1.0
N N14 4 0.2152 0.0963 0.5233 1.0
N N15 4 0.2344 0.0507 0.3894 1.0
N N16 4 0.2400 0.5333 0.3428 1.0
N N17 4 0.4463 0.5945 0.5585 1.0
O O18 4 0.3424 0.6118 0.9471 1.0
]
|
[0.312,0.485,0.104,0.252,0.618,0.353,0.224,0.416,0.325,0.497,0.565,0.901,0.224,0.762,0.234,0.421,0.364,0.626,0.198,0.402,1.0,0.518,0.368,0.293,0.251,0.249,0.239,0.236,0.191,0.171,0.156,0.145,0.139,0.136,0.135,0.127,0.117,0.115,0.114,0.108]
|
COD
|
2021040
|
C8H4ClNO3
|
data_[H16C32N4Cl4O12]
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 [Pna2_1]
_cell_length_a [24.3852]
_cell_length_b [6.0502]
_cell_length_c [5.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4C8NClO3]
_chemical_formula_sum '[H16 C32 N4 Cl4 O12]'
_cell_volume [752.4302]
_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 0.0362 0.5650 0.5890 1.0
H H1 4 0.1031 0.5014 0.2382 1.0
H H2 4 0.1783 0.6415 0.0072 1.0
H H3 4 0.1785 0.1923 0.4632 1.0
C C4 4 0.0282 0.7947 0.8323 1.0
C C5 4 0.0939 0.0970 0.7695 1.0
C C6 4 0.0956 0.7657 0.4878 1.0
C C7 4 0.1179 0.9699 0.5543 1.0
C C8 4 0.1182 0.6411 0.2830 1.0
C C9 4 0.1626 0.7240 0.1468 1.0
C C10 4 0.1630 0.0535 0.4176 1.0
C C11 4 0.1844 0.9303 0.2154 1.0
N N12 4 0.0505 0.6895 0.6269 1.0
Cl Cl13 4 0.2400 0.0353 0.0390 1.0
O O14 4 0.0102 0.2725 0.4623 1.0
O O15 4 0.0506 0.9942 0.9024 1.0
O O16 4 0.1077 0.2754 0.8457 1.0
]
|
[0.827,0.827,0.517,0.849,0.849,0.625,0.68,0.625,0.831,0.831,0.399,0.399,0.539,0.253,0.08,0.08,0.686,0.686,0.638,0.638,1.0,0.997,0.66,0.614,0.61,0.445,0.441,0.44,0.417,0.404,0.324,0.315,0.278,0.274,0.233,0.227,0.191,0.187,0.179,0.177]
|
COD
|
2103685
|
C10H8Br4O4
|
data_[H32C40Br16O16]
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 [P4_2/ncm]
_cell_length_a [12.6551]
_cell_length_b [12.6551]
_cell_length_c [8.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [H4C5(BrO)2]
_chemical_formula_sum '[H32 C40 Br16 O16]'
_cell_volume [1398.7637]
_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 0.0420 0.3930 0.0310 1.0
H H1 8 0.0980 0.5980 0.2680 1.0
H H2 8 0.1696 0.3304 0.2346 1.0
C C3 16 0.1505 0.2086 0.7035 1.0
C C4 8 0.1746 0.6746 0.8406 1.0
C C5 8 0.1810 0.3190 0.4749 1.0
C C6 8 0.1819 0.3181 0.6445 1.0
Br Br7 16 0.0179 0.1622 0.6303 1.0
O O8 8 0.0958 0.4042 0.9963 1.0
O O9 8 0.1050 0.3950 0.6889 1.0
]
|
[0.417,0.417,0.417,0.376,0.376,0.376,0.376,0.282,0.282,0.376,0.282,0.282,0.71,0.476,0.529,0.529,0.529,0.529,0.777,0.529,1.0,0.993,0.973,0.816,0.801,0.797,0.794,0.782,0.777,0.774,0.764,0.763,0.671,0.635,0.546,0.543,0.538,0.537,0.527,0.525]
|
COD
|
2012578
|
HgO4W
|
data_[Hg4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3791]
_cell_length_b [6.0079]
_cell_length_c [5.1456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgWO4]
_chemical_formula_sum '[Hg4 W4 O16]'
_cell_volume [323.3274]
_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
[
Hg Hg0 4 0.2500 0.2500 0.0000 1.0
W W1 4 0.0000 0.1868 0.2500 1.0
O O2 8 0.0966 0.0918 0.0291 1.0
O O3 8 0.1151 0.3660 0.4723 1.0
]
|
[0.62,0.451,0.382,0.903,0.445,0.672,0.656,0.802,0.694,0.975,0.961,0.846,0.816,0.785,0.937,0.669,0.838,0.947,0.511,0.83,1.0,0.996,0.861,0.754,0.727,0.652,0.558,0.551,0.539,0.484,0.394,0.331,0.302,0.187,0.16,0.146,0.134,0.128,0.128,0.112]
|
COD
|
2300614
|
Ba2CoGe2O7
|
data_[Ba4Co2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.3920]
_cell_length_b [8.3920]
_cell_length_c [5.5610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ba2CoGe2O7]
_chemical_formula_sum '[Ba4 Co2 Ge4 O14]'
_cell_volume [391.6371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1652 0.6652 0.5073 1.0
Co Co1 2 0.0000 0.0000 0.0000 1.0
Ge Ge2 4 0.1405 0.3595 0.0399 1.0
O O3 8 0.0795 0.1847 0.1872 1.0
O O4 4 0.1384 0.3616 0.7298 1.0
O O5 2 0.0000 0.5000 0.1581 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
|
2242891
|
C4H8O4S2
|
data_[H16C8S4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1308]
_cell_length_b [5.7245]
_cell_length_c [10.8919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C2SO2]
_chemical_formula_sum '[H16 C8 S4 O8]'
_cell_volume [341.8431]
_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 0.1020 0.1560 0.4010 1.0
H H1 4 0.2600 0.0490 0.2660 1.0
H H2 4 0.2960 0.1860 0.8040 1.0
H H3 4 0.3550 0.2470 0.5410 1.0
C C4 4 0.2722 0.1390 0.4579 1.0
C C5 4 0.3342 0.1639 0.3479 1.0
S S6 4 0.3467 0.6431 0.0456 1.0
O O7 4 0.2240 0.6844 0.4198 1.0
O O8 4 0.3052 0.6474 0.1593 1.0
]
|
[0.423,0.95,0.347,0.651,0.461,0.587,0.236,0.304,0.252,0.804,0.651,0.208,0.183,0.569,0.277,0.544,0.252,0.276,0.523,0.44,1.0,0.594,0.552,0.511,0.483,0.472,0.467,0.46,0.444,0.443,0.397,0.391,0.39,0.368,0.314,0.3,0.298,0.274,0.267,0.262]
|
COD
|
2204871
|
C6H8N2S4
|
data_[H16C12S8N4]
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 [6.3000]
_cell_length_b [7.7370]
_cell_length_c [10.4846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3S2N]
_chemical_formula_sum '[H16 C12 S8 N4]'
_cell_volume [484.8632]
_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 0.1918 0.5473 0.1208 1.0
H H1 4 0.2630 0.5113 0.2764 1.0
H H2 4 0.4346 0.5103 0.8205 1.0
H H3 4 0.4551 0.6688 0.7312 1.0
C C4 4 0.1766 0.1649 0.0550 1.0
C C5 4 0.2477 0.0402 0.6896 1.0
C C6 4 0.4708 0.1064 0.6865 1.0
S S7 4 0.0550 0.2213 0.6594 1.0
S S8 4 0.4263 0.2479 0.5438 1.0
N N9 4 0.1007 0.0247 0.9908 1.0
]
|
[0.236,0.394,0.353,0.296,0.514,0.208,0.325,0.255,0.522,0.523,0.682,0.554,0.332,0.404,0.422,0.582,0.552,0.335,0.253,0.632,1.0,0.588,0.531,0.498,0.423,0.413,0.397,0.348,0.345,0.332,0.328,0.326,0.3,0.296,0.287,0.248,0.236,0.225,0.222,0.206]
|
COD
|
2010654
|
C10H12AgN5O3
|
data_[Ag4H48C40N20O12]
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 [7.2661]
_cell_length_b [12.2749]
_cell_length_c [14.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH12C10N5O3]
_chemical_formula_sum '[Ag4 H48 C40 N20 O12]'
_cell_volume [1315.0950]
_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
[
Ag Ag0 4 0.0000 0.3906 0.7500 1.0
H H1 8 0.0218 0.2497 0.4325 1.0
H H2 8 0.0800 0.2600 0.5851 1.0
H H3 8 0.1417 0.3273 0.2035 1.0
H H4 8 0.1734 0.0023 0.4472 1.0
H H5 8 0.2271 0.0802 0.8026 1.0
H H6 8 0.2409 0.0018 0.5994 1.0
C C7 8 0.0030 0.3095 0.9434 1.0
C C8 8 0.0369 0.3024 0.0353 1.0
C C9 8 0.1602 0.3749 0.0803 1.0
C C10 8 0.2008 0.4511 0.9350 1.0
C C11 8 0.2433 0.4516 0.0263 1.0
N N12 8 0.0803 0.3822 0.8912 1.0
N N13 8 0.1959 0.3739 0.1715 1.0
N N14 4 0.0000 0.1143 0.2500 1.0
O O15 8 0.1263 0.1650 0.2919 1.0
O O16 4 0.0000 0.0151 0.2500 1.0
]
|
[0.658,0.437,0.268,0.406,0.336,0.391,0.403,0.686,0.383,0.604,0.318,0.487,0.273,0.502,0.992,0.586,0.622,0.543,0.355,0.351,1.0,0.932,0.78,0.717,0.664,0.626,0.594,0.564,0.545,0.534,0.533,0.511,0.51,0.469,0.452,0.449,0.417,0.395,0.39,0.379]
|
COD
|
2204367
|
C6H14N4
|
data_[H28C12N8]
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 [C2/m]
_cell_length_a [5.2830]
_cell_length_b [15.9370]
_cell_length_c [4.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H7C3N2]
_chemical_formula_sum '[H28 C12 N8]'
_cell_volume [368.3128]
_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 0.1440 0.0718 0.1230 0.54
H H1 8 0.1680 0.2997 0.7400 1.0
H H2 8 0.2170 0.1541 0.5000 1.0
H H3 4 0.2320 0.0000 0.5210 1.0
H H4 8 0.0620 0.4260 0.8900 0.46
C C5 8 0.1424 0.3497 0.6111 1.0
C C6 4 0.1446 0.5000 0.6067 1.0
N N7 8 0.1960 0.4256 0.8009 1.0
]
|
[0.352,0.458,0.476,0.476,0.255,0.255,0.123,0.526,0.671,0.894,0.841,0.642,0.248,0.509,0.521,0.722,0.603,0.995,0.737,0.737,1.0,0.392,0.348,0.32,0.319,0.316,0.278,0.227,0.178,0.129,0.101,0.065,0.054,0.049,0.048,0.039,0.039,0.026,0.026,0.025]
|
COD
|
2200478
|
C7H7IO3
|
data_[H28C28I4O12]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9896]
_cell_length_b [15.5307]
_cell_length_c [8.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7IO3]
_chemical_formula_sum '[H28 C28 I4 O12]'
_cell_volume [787.2973]
_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 0.1075 0.2290 0.3415 1.0
H H1 4 0.1500 0.0771 0.5728 1.0
H H2 4 0.1788 0.5369 0.7985 1.0
H H3 4 0.2275 0.0217 0.8534 1.0
H H4 4 0.2674 0.7090 0.7563 1.0
H H5 4 0.3876 0.1737 0.9956 1.0
H H6 4 0.4361 0.0706 0.8230 1.0
C C7 4 0.0852 0.1224 0.0257 1.0
C C8 4 0.0983 0.2124 0.8093 1.0
C C9 4 0.1197 0.1048 0.6606 1.0
C C10 4 0.1340 0.5979 0.8347 1.0
C C11 4 0.1421 0.6700 0.7160 1.0
C C12 4 0.2448 0.1497 0.9326 1.0
C C13 4 0.2780 0.0753 0.8230 1.0
I I14 4 0.3795 0.6200 0.0635 1.0
O O15 4 0.1268 0.0923 0.1547 1.0
O O16 4 0.1408 0.6338 0.5650 1.0
O O17 4 0.1560 0.1964 0.6664 1.0
]
|
[0.474,0.302,0.254,0.438,0.132,0.214,0.364,0.368,0.545,0.573,0.358,0.218,0.243,0.617,0.313,0.851,0.621,0.723,0.399,0.424,1.0,0.696,0.594,0.573,0.543,0.488,0.387,0.351,0.335,0.267,0.255,0.246,0.241,0.234,0.232,0.227,0.213,0.211,0.205,0.204]
|
COD
|
4039001
|
C16H16O6
|
data_[H32C32O12]
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 [3.8692]
_cell_length_b [13.0002]
_cell_length_c [13.8485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8O3]
_chemical_formula_sum '[H32 C32 O12]'
_cell_volume [675.3249]
_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 0.0770 0.1030 0.5590 1.0
H H1 4 0.1479 0.2142 0.6079 1.0
H H2 4 0.2670 0.6630 0.9270 1.0
H H3 4 0.2860 0.1160 0.2920 1.0
H H4 4 0.2866 0.6586 0.4296 1.0
H H5 4 0.3020 0.5650 0.1750 1.0
H H6 4 0.4230 0.0589 0.3980 1.0
H H7 4 0.4791 0.5690 0.3421 1.0
C C8 4 0.0200 0.6719 0.9419 1.0
C C9 4 0.1814 0.6976 0.5636 1.0
C C10 4 0.1989 0.6698 0.6680 1.0
C C11 4 0.2962 0.6333 0.5011 1.0
C C12 4 0.3302 0.5645 0.6967 1.0
C C13 4 0.4389 0.5328 0.5326 1.0
C C14 4 0.4450 0.5017 0.6330 1.0
C C15 4 0.4482 0.0575 0.3279 1.0
O O16 4 0.0386 0.7078 0.0405 1.0
O O17 4 0.1175 0.7295 0.7269 1.0
O O18 4 0.3186 0.5420 0.7909 1.0
]
|
[0.305,0.301,0.274,0.614,0.268,0.31,0.52,0.165,0.295,0.329,0.305,0.486,0.168,0.522,0.211,0.515,0.487,0.917,0.454,0.474,1.0,0.593,0.494,0.292,0.264,0.215,0.183,0.16,0.158,0.158,0.153,0.151,0.15,0.143,0.133,0.113,0.109,0.105,0.104,0.102]
|
COD
|
1560959
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7655]
_cell_length_b [8.9976]
_cell_length_c [13.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1027.4886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2229 0.1902 0.5011 1.0
P P1 4 0.0072 0.5051 0.2046 1.0
P P2 4 0.1864 0.7462 0.9998 1.0
P P3 4 0.2560 0.5482 0.6648 1.0
P P4 4 0.2726 0.5517 0.3364 1.0
P P5 4 0.4940 0.0022 0.3255 1.0
O O6 4 0.0324 0.6862 0.4947 1.0
O O7 4 0.0844 0.1185 0.3495 1.0
O O8 4 0.0871 0.1157 0.6517 1.0
O O9 4 0.0940 0.5720 0.7081 1.0
O O10 4 0.1258 0.5959 0.2748 1.0
O O11 4 0.2102 0.5848 0.9988 1.0
O O12 4 0.2697 0.0950 0.8845 1.0
O O13 4 0.2790 0.6907 0.5988 1.0
O O14 4 0.2791 0.0912 0.1110 1.0
O O15 4 0.2929 0.6853 0.4110 1.0
O O16 4 0.3689 0.5813 0.7551 1.0
O O17 4 0.4070 0.5818 0.2620 1.0
O O18 4 0.4169 0.1162 0.6231 1.0
O O19 4 0.4220 0.1214 0.3838 1.0
]
|
[0.267,0.462,0.517,0.627,0.518,0.566,0.271,0.467,0.902,0.339,0.564,0.648,0.901,0.411,0.881,0.377,0.697,0.457,0.258,0.671,1.0,0.582,0.409,0.327,0.32,0.309,0.295,0.28,0.279,0.254,0.249,0.241,0.235,0.226,0.225,0.221,0.22,0.219,0.219,0.213]
|
COD
|
4105339
|
C7H5ClN3Se4
|
data_[H20C28Se16N12Cl4]
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
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [15.9009]
_cell_length_b [15.9009]
_cell_length_c [3.8025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [H5C7Se4N3Cl]
_chemical_formula_sum '[H20 C28 Se16 N12 Cl4]'
_cell_volume [961.4063]
_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 0.0959 0.6652 0.3029 1.0
H H1 8 0.1566 0.7261 0.8112 1.0
H H2 4 0.0990 0.5990 0.6071 1.0
Se Se3 8 0.0172 0.2288 0.9889 1.0
Se Se4 8 0.0582 0.0978 0.7506 1.0
C C5 8 0.1223 0.2703 0.8514 1.0
C C6 8 0.1773 0.2129 0.6661 1.0
C C7 4 0.1324 0.6324 0.4496 1.0
C C8 4 0.1488 0.3512 0.9279 1.0
C C9 4 0.1911 0.6911 0.6629 1.0
N N10 8 0.1343 0.8397 0.4024 1.0
N N11 4 0.2445 0.7445 0.4442 1.0
Cl Cl12 4 0.0803 0.4197 0.1356 1.0
]
|
[0.551,0.062,0.862,0.563,0.295,0.859,0.539,0.547,0.274,0.547,0.838,0.872,0.847,0.535,0.535,0.531,0.551,0.844,0.835,0.847,1.0,0.483,0.329,0.309,0.215,0.159,0.139,0.133,0.123,0.093,0.071,0.058,0.052,0.045,0.039,0.035,0.022,0.016,0.009,0.008]
|
COD
|
2203605
|
C10H10Cl2CoN2O2
|
data_[Co4H40C40N8Cl8O8]
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
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 [13.1850]
_cell_length_b [11.2290]
_cell_length_c [8.7300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH10C10N2(ClO)2]
_chemical_formula_sum '[Co4 H40 C40 N8 Cl8 O8]'
_cell_volume [1237.9996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.2686 0.7500 1.0
H H1 8 0.0853 0.3615 0.4983 1.0
H H2 8 0.1051 0.0056 0.4382 1.0
H H3 8 0.1522 0.3882 0.2867 1.0
H H4 8 0.1769 0.0430 0.2345 1.0
H H5 8 0.1970 0.2350 0.1640 1.0
C C6 8 0.0874 0.1793 0.4975 1.0
C C7 8 0.1028 0.2957 0.4462 1.0
C C8 8 0.1154 0.0838 0.4110 1.0
C C9 8 0.1432 0.3115 0.3206 1.0
C C10 8 0.1572 0.1062 0.2886 1.0
N N11 8 0.1704 0.2183 0.2450 1.0
Cl Cl12 8 0.1376 0.3755 0.9071 1.0
O O13 8 0.0501 0.1572 0.6156 1.0
]
|
[0.351,0.736,0.235,0.366,0.568,0.302,0.596,0.479,0.494,0.649,0.301,0.456,0.503,0.501,0.62,0.71,0.374,0.494,0.235,0.442,1.0,0.882,0.814,0.597,0.537,0.484,0.455,0.427,0.412,0.353,0.317,0.302,0.286,0.254,0.25,0.237,0.226,0.225,0.224,0.221]
|
COD
|
2213547
|
C14H16CuN2O6
|
data_[Cu2H32C28N4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0672]
_cell_length_b [8.6022]
_cell_length_c [11.8395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C14(NO3)2]
_chemical_formula_sum '[Cu2 H32 C28 N4 O12]'
_cell_volume [734.2509]
_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 0.0000 0.0000 0.0000 1.0
H H1 4 0.0474 0.1365 0.2190 1.0
H H2 4 0.1051 0.5095 0.7941 1.0
H H3 4 0.1561 0.1767 0.8789 1.0
H H4 4 0.1709 0.0136 0.6281 1.0
H H5 4 0.2932 0.0163 0.5756 1.0
H H6 4 0.2952 0.6987 0.3380 1.0
H H7 4 0.3956 0.5115 0.7509 1.0
H H8 4 0.4378 0.2386 0.4415 1.0
C C9 4 0.1462 0.6864 0.0237 1.0
C C10 4 0.2535 0.5482 0.1199 1.0
C C11 4 0.2635 0.1550 0.9693 1.0
C C12 4 0.4046 0.0449 0.1883 1.0
C C13 4 0.4103 0.6698 0.3628 1.0
C C14 4 0.4214 0.5920 0.2669 1.0
C C15 4 0.4319 0.2049 0.0056 1.0
N N16 4 0.2498 0.0766 0.0596 1.0
O O17 4 0.0979 0.6840 0.9003 1.0
O O18 4 0.1091 0.7068 0.5762 1.0
O O19 4 0.1093 0.0530 0.2405 1.0
]
|
[0.155,0.255,0.474,0.25,0.284,0.209,0.166,0.288,0.435,0.355,0.584,0.312,0.566,0.498,0.155,0.515,0.427,0.652,0.477,0.572,1.0,0.738,0.728,0.705,0.684,0.679,0.666,0.621,0.601,0.59,0.526,0.519,0.441,0.44,0.437,0.437,0.425,0.419,0.386,0.381]
|
COD
|
2022701
|
C4H7N3
|
data_[H14C8N6]
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 [P-1]
_cell_length_a [5.9577]
_cell_length_b [6.7494]
_cell_length_c [6.8249]
_cell_angle_alpha [101.6410]
_cell_angle_beta [104.2250]
_cell_angle_gamma [111.4250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C4N3]
_chemical_formula_sum '[H14 C8 N6]'
_cell_volume [234.3566]
_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 0.0540 0.5290 0.7260 1.0
H H1 2 0.1018 0.1747 0.3654 1.0
H H2 2 0.1508 0.9527 0.3228 1.0
H H3 2 0.2563 0.2685 0.1118 1.0
H H4 2 0.2770 0.6380 0.9390 1.0
H H5 2 0.2900 0.0390 0.0601 1.0
H H6 2 0.3290 0.1680 0.7410 1.0
C C7 2 0.2300 0.1173 0.3513 1.0
C C8 2 0.3297 0.1760 0.1747 1.0
C C9 2 0.3829 0.6915 0.7051 1.0
C C10 2 0.4720 0.2352 0.5511 1.0
N N11 2 0.2199 0.6162 0.8026 1.0
N N12 2 0.3113 0.6590 0.4979 1.0
N N13 2 0.4860 0.2403 0.7417 1.0
]
|
[0.303,0.19,0.625,0.396,0.334,0.413,0.383,0.573,0.157,0.602,1.0,0.627,0.575,0.317,0.622,0.561,0.404,0.362,0.713,0.323,1.0,0.322,0.318,0.26,0.258,0.256,0.157,0.136,0.135,0.119,0.116,0.099,0.091,0.09,0.089,0.088,0.088,0.088,0.086,0.08]
|
COD
|
2217892
|
C10H14MnN4O8
|
data_[Mn2H28C20N8O16]
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
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 [7.2330]
_cell_length_b [13.0030]
_cell_length_c [9.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH14C10(NO2)4]
_chemical_formula_sum '[Mn2 H28 C20 N8 O16]'
_cell_volume [759.0183]
_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 0.0000 0.5000 1.0
H H1 4 0.1215 0.2200 0.9827 1.0
H H2 4 0.2075 0.1661 0.8015 1.0
H H3 4 0.2665 0.6798 0.4734 1.0
H H4 4 0.2714 0.6326 0.2386 1.0
H H5 4 0.3442 0.5123 0.6881 1.0
H H6 4 0.3642 0.6136 0.1497 1.0
H H7 4 0.3943 0.7495 0.9602 1.0
C C8 4 0.0407 0.1661 0.9106 1.0
C C9 4 0.0940 0.1331 0.8022 1.0
C C10 4 0.1738 0.5084 0.7939 1.0
C C11 4 0.2290 0.5443 0.6879 1.0
C C12 4 0.2862 0.0816 0.4094 1.0
N N13 4 0.0135 0.5552 0.8009 1.0
N N14 4 0.1227 0.6230 0.5854 1.0
O O15 4 0.2344 0.0979 0.5110 1.0
O O16 4 0.2521 0.6022 0.1543 1.0
O O17 4 0.3317 0.6922 0.4249 1.0
O O18 4 0.4197 0.1337 0.3966 1.0
]
|
[0.398,0.297,0.245,0.319,0.158,0.143,0.378,0.266,0.596,0.401,0.685,0.611,0.639,0.28,0.478,0.873,0.634,0.53,0.704,0.517,1.0,0.933,0.67,0.668,0.656,0.561,0.449,0.408,0.391,0.356,0.352,0.346,0.335,0.307,0.287,0.286,0.276,0.272,0.271,0.252]
|
COD
|
2012650
|
C7H5NO4
|
data_[H10C14N2O8]
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/m]
_cell_length_a [3.7663]
_cell_length_b [16.1667]
_cell_length_c [5.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H5C7NO4]
_chemical_formula_sum '[H10 C14 N2 O8]'
_cell_volume [338.6658]
_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 0.1190 0.0640 0.5990 0.34
H H1 4 0.1580 0.0031 0.6880 0.66
H H2 4 0.4840 0.1252 0.9300 1.0
H H3 2 0.3020 0.2500 0.7280 1.0
C C4 4 0.1489 0.6014 0.6485 1.0
C C5 4 0.2615 0.6799 0.7730 1.0
C C6 4 0.4513 0.6763 0.9955 1.0
C C7 2 0.4511 0.2500 0.8907 1.0
N N8 2 0.1650 0.7500 0.6609 1.0
O O9 4 0.0354 0.1041 0.5443 1.0
O O10 4 0.2503 0.5343 0.7516 1.0
]
|
[0.553,0.326,0.187,0.76,0.824,0.363,0.46,0.563,0.321,0.751,0.349,0.821,0.255,0.553,0.869,0.549,0.464,0.815,0.061,0.985,1.0,0.615,0.533,0.461,0.455,0.384,0.282,0.271,0.263,0.262,0.249,0.228,0.203,0.189,0.132,0.118,0.115,0.11,0.109,0.104]
|
COD
|
2020712
|
F5H12N3O2Ti
|
data_[Ti4H47.9904N12O7.9968F19.9968]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2327]
_cell_length_b [9.2327]
_cell_length_c [9.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ti4H47.9904N12O7.9968F19.9968]
_chemical_formula_sum '[Ti4 H47.9904 N12 O7.9968 F19.9968]'
_cell_volume [787.0207]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1.0
H H1 96 0.0186 0.0186 0.4070 0.125
H H2 96 0.1851 0.1851 0.2049 0.2499
H H3 32 0.0555 0.0555 0.4445 0.125
H H4 32 0.2049 0.2049 0.2049 0.25
N N5 32 0.2407 0.2407 0.2593 0.25
N N6 4 0.0000 0.0000 0.5000 1.0
O O7 96 0.0000 0.1142 0.1808 0.0833
F F8 96 0.0000 0.0602 0.2000 0.0833
F F9 96 0.0140 0.0140 0.2042 0.125
]
|
[0.433,0.185,0.213,0.303,0.626,0.571,0.668,0.785,0.708,0.536,0.373,0.813,0.487,0.657,0.859,0.668,0.93,0.737,0.886,0.822,1.0,0.419,0.388,0.313,0.283,0.234,0.192,0.158,0.149,0.148,0.112,0.091,0.084,0.077,0.075,0.063,0.059,0.058,0.049,0.044]
|
COD
|
2209402
|
C18H12MnN10
|
data_[Mn2H24C36N20]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2994]
_cell_length_b [9.9531]
_cell_length_c [11.6232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH12(C9N5)2]
_chemical_formula_sum '[Mn2 H24 C36 N20]'
_cell_volume [886.7413]
_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 0.5000 0.0000 0.0000 1.0
H H1 4 0.0981 0.6089 0.2688 1.0
H H2 4 0.1429 0.6495 0.9997 1.0
H H3 4 0.1542 0.1032 0.6189 1.0
H H4 4 0.1713 0.0348 0.2711 1.0
H H5 4 0.2704 0.6732 0.6599 1.0
H H6 4 0.3353 0.2330 0.5828 1.0
C C7 4 0.0398 0.6157 0.6311 1.0
C C8 4 0.0728 0.7038 0.0167 1.0
C C9 4 0.0846 0.5336 0.3121 1.0
C C10 4 0.1061 0.1761 0.5549 1.0
C C11 4 0.1397 0.1408 0.9408 1.0
C C12 4 0.1492 0.6919 0.6111 1.0
C C13 4 0.2144 0.2474 0.0345 1.0
C C14 4 0.4880 0.6867 0.0605 1.0
C C15 4 0.4985 0.5479 0.2188 1.0
N N16 4 0.0698 0.5042 0.7131 1.0
N N17 4 0.2149 0.0442 0.9027 1.0
N N18 4 0.4427 0.7197 0.4891 1.0
N N19 4 0.4503 0.0786 0.3622 1.0
N N20 4 0.4631 0.5108 0.2941 1.0
]
|
[0.39,0.258,0.278,0.287,0.532,0.401,0.262,0.206,0.443,0.535,0.342,0.327,0.589,0.328,0.576,0.316,0.439,0.741,0.371,0.68,1.0,0.974,0.874,0.485,0.451,0.41,0.409,0.394,0.315,0.29,0.29,0.283,0.278,0.275,0.241,0.231,0.223,0.211,0.207,0.197]
|
COD
|
2219316
|
C8H10N2S
|
data_[H80C64S8N16]
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 [C2/c]
_cell_length_a [15.1323]
_cell_length_b [7.7965]
_cell_length_c [15.3222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C8SN2]
_chemical_formula_sum '[H80 C64 S8 N16]'
_cell_volume [1807.5087]
_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 0.0023 0.0795 0.9190 1.0
H H1 8 0.0232 0.2030 0.6512 1.0
H H2 8 0.0685 0.4317 0.0701 1.0
H H3 8 0.0882 0.2598 0.1197 1.0
H H4 8 0.0995 0.2783 0.2737 1.0
H H5 8 0.1256 0.4269 0.3990 1.0
H H6 8 0.1651 0.3594 0.0748 1.0
H H7 8 0.1691 0.2911 0.8947 1.0
H H8 8 0.1870 0.1596 0.7618 1.0
H H9 8 0.2180 0.3008 0.5797 1.0
C C10 8 0.1108 0.3713 0.1058 1.0
C C11 8 0.1131 0.1713 0.5671 1.0
C C12 8 0.1172 0.3923 0.2705 1.0
C C13 8 0.1274 0.4692 0.1879 1.0
C C14 8 0.1328 0.4810 0.3454 1.0
C C15 8 0.1541 0.3641 0.6874 1.0
C C16 8 0.1588 0.3514 0.8432 1.0
C C17 8 0.1694 0.2738 0.7642 1.0
S S18 8 0.1404 0.0672 0.4749 1.0
N N19 8 0.0357 0.1486 0.6041 1.0
N N20 8 0.1692 0.2797 0.6056 1.0
]
|
[0.411,0.929,0.53,0.471,0.695,0.488,0.192,0.394,0.478,0.518,0.606,0.487,0.315,0.61,0.537,0.739,0.582,0.849,0.352,0.313,1.0,0.996,0.941,0.742,0.698,0.613,0.601,0.593,0.569,0.554,0.545,0.477,0.452,0.431,0.412,0.41,0.389,0.368,0.366,0.363]
|
COD
|
4318190
|
CAg2O3
|
data_[Ag12C6O17.9998]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [9.1716]
_cell_length_b [9.1716]
_cell_length_c [6.5176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ag12C6O17.9998]
_chemical_formula_sum '[Ag12 C6 O17.9998]'
_cell_volume [474.7962]
_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
[
Ag Ag0 6 0.0157 0.6821 0.5000 1.0
Ag Ag1 6 0.0291 0.3543 0.2529 1.0
C C2 2 0.0000 0.0000 0.3930 1.0
C C3 2 0.3333 0.6667 0.2279 1.0
C C4 2 0.3333 0.6667 0.7162 1.0
O O5 6 0.0665 0.9101 0.8930 1.0000
O O6 6 0.1797 0.6175 0.2279 1.0000
O O7 6 0.2526 0.7429 0.7162 1.0000
]
|
[-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
|
2208359
|
C6H8MnNa2O10
|
data_[Na8Mn4H32C24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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 [Pbca]
_cell_length_a [6.8235]
_cell_length_b [9.5334]
_cell_length_c [16.4932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2MnH8(C3O5)2]
_chemical_formula_sum '[Na8 Mn4 H32 C24 O40]'
_cell_volume [1072.9017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0011 0.1241 0.2961 1.0
Mn Mn1 4 0.0000 0.0000 0.5000 1.0
H H2 8 0.0620 0.1791 0.0796 1.0
H H3 8 0.1110 0.5942 0.4051 1.0
H H4 8 0.1950 0.5380 0.6573 1.0
H H5 8 0.2140 0.5730 0.7326 1.0
C C6 8 0.0694 0.6816 0.4244 1.0
C C7 8 0.1198 0.6930 0.5139 1.0
C C8 8 0.1374 0.7009 0.8686 1.0
O O9 8 0.0640 0.7018 0.0544 1.0
O O10 8 0.1196 0.5743 0.8896 1.0
O O11 8 0.2025 0.7377 0.8008 1.0
O O12 8 0.2046 0.5053 0.7038 1.0
O O13 8 0.2133 0.5927 0.5442 1.0
]
|
[0.308,0.531,0.551,0.619,0.39,0.391,0.239,0.187,0.65,0.555,0.405,0.363,0.314,0.35,0.458,0.457,0.119,0.583,0.731,0.584,1.0,0.93,0.674,0.564,0.547,0.419,0.411,0.385,0.376,0.336,0.327,0.325,0.322,0.307,0.302,0.294,0.275,0.27,0.26,0.258]
|
COD
|
1560822
|
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 [8.7170]
_cell_length_b [8.8840]
_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 [999.8882]
_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 0.2224 0.6909 0.0015 1.0
P P1 4 0.0099 0.0066 0.7026 1.0
P P2 4 0.1854 0.2446 0.5000 1.0
P P3 4 0.2524 0.0466 0.1655 1.0
P P4 4 0.2758 0.0517 0.8359 1.0
P P5 4 0.4918 0.5034 0.8280 1.0
O O6 4 0.0306 0.1860 0.9936 1.0
O O7 4 0.0851 0.6197 0.8519 1.0
O O8 4 0.0871 0.0691 0.2065 1.0
O O9 4 0.0879 0.6166 0.1494 1.0
O O10 4 0.1321 0.1007 0.7705 1.0
O O11 4 0.2088 0.0807 0.4990 1.0
O O12 4 0.2673 0.5964 0.3840 1.0
O O13 4 0.2761 0.1928 0.1007 1.0
O O14 4 0.2798 0.5939 0.6094 1.0
O O15 4 0.2962 0.1864 0.9127 1.0
O O16 4 0.3611 0.0793 0.2597 1.0
O O17 4 0.4140 0.0832 0.7639 1.0
O O18 4 0.4163 0.6157 0.1226 1.0
O O19 4 0.4220 0.6246 0.8883 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.673,0.572,0.466,0.525,0.668,0.524,0.46,0.476,0.226,0.634,0.473,0.915,0.481,0.675,0.706,1.0,0.696,0.644,0.588,0.573,0.534,0.534,0.5,0.484,0.457,0.414,0.411,0.411,0.4,0.374,0.361,0.352,0.344,0.343,0.343]
|
COD
|
2223405
|
C12H12Cl2N2Zn
|
data_[Zn2H24C24N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6957]
_cell_length_b [11.2660]
_cell_length_c [8.1431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnH12C12(NCl)2]
_chemical_formula_sum '[Zn2 H24 C24 N4 Cl4]'
_cell_volume [660.8191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.1044 0.2500 0.2321 1.0
H H1 4 0.0355 0.0117 0.7793 1.0
H H2 4 0.0915 0.6247 0.2595 1.0
H H3 4 0.1374 0.5161 0.1614 1.0
H H4 4 0.2959 0.6389 0.5587 1.0
H H5 4 0.4754 0.5512 0.8175 1.0
H H6 4 0.4947 0.1551 0.8356 1.0
C C7 4 0.0897 0.5397 0.2507 1.0
C C8 4 0.2079 0.0125 0.4232 1.0
C C9 4 0.3041 0.5566 0.5669 1.0
C C10 4 0.3238 0.1840 0.5857 1.0
C C11 4 0.4109 0.5046 0.7209 1.0
C C12 4 0.4224 0.1180 0.7321 1.0
N N13 4 0.2187 0.1318 0.4339 1.0
Cl Cl14 2 0.2009 0.7500 0.8819 1.0
Cl Cl15 2 0.2592 0.2500 0.0502 1.0
]
|
[0.598,0.828,0.657,0.451,0.466,0.538,0.442,0.385,0.516,0.575,0.63,0.218,0.538,0.561,0.713,0.822,0.497,0.236,0.528,0.57,1.0,0.963,0.796,0.795,0.785,0.785,0.774,0.731,0.726,0.724,0.692,0.688,0.68,0.664,0.663,0.64,0.632,0.629,0.615,0.612]
|
COD
|
2239301
|
C8H12Li2N2O13
|
data_[Li8H48C32N8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Ibam]
_cell_length_a [6.3807]
_cell_length_b [9.8331]
_cell_length_c [22.1717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Li2H12C8N2O13]
_chemical_formula_sum '[Li8 H48 C32 N8 O52]'
_cell_volume [1391.0982]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.1536 1.0
H H1 16 0.0430 0.4590 0.7810 0.5
H H2 16 0.0680 0.1610 0.2328 0.5
H H3 16 0.1580 0.2190 0.1789 1.0
H H4 16 0.2460 0.3890 0.2890 0.5
H H5 8 0.0060 0.3320 0.0000 1.0
C C6 16 0.1602 0.0570 0.4680 1.0
C C7 16 0.1800 0.3828 0.0759 1.0
N N8 8 0.0000 0.0000 0.0610 1.0
O O9 16 0.0112 0.3321 0.9458 1.0
O O10 16 0.1372 0.1463 0.1996 1.0
O O11 16 0.2218 0.3874 0.1298 1.0
O O12 4 0.0000 0.5000 0.2500 1.0
]
|
[0.501,0.445,0.656,0.339,0.75,0.556,0.59,0.815,0.935,0.753,0.386,0.978,0.528,0.219,0.996,0.856,0.688,0.637,0.544,0.548,1.0,0.753,0.652,0.608,0.472,0.36,0.343,0.327,0.304,0.292,0.282,0.227,0.199,0.189,0.168,0.167,0.165,0.148,0.146,0.143]
|
COD
|
2020924
|
GaLi2Mo4O16Rb3
|
data_[Rb12Li8Ga4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [11.8635]
_cell_length_b [11.8635]
_cell_length_c [11.8932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Rb3Li2Ga(MoO4)4]
_chemical_formula_sum '[Rb12 Li8 Ga4 Mo16 O64]'
_cell_volume [1673.8803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1354 0.2500 0.6250 1.0
Rb Rb1 4 0.0000 0.0000 0.0000 1.0
Li Li2 8 0.1246 0.7500 0.1250 1.0
Ga Ga3 4 0.0000 0.0000 0.5000 1.0
Mo Mo4 16 0.1040 0.1434 0.2709 1.0
O O5 16 0.0299 0.6486 0.0405 1.0
O O6 16 0.0633 0.6896 0.4356 1.0
O O7 16 0.0759 0.9000 0.5890 1.0
O O8 16 0.1636 0.2222 0.9714 1.0
]
|
[0.478,0.694,0.462,0.607,0.462,0.607,0.607,0.355,0.909,0.753,0.952,0.706,0.866,0.822,0.429,0.645,0.865,0.478,0.866,0.878,1.0,0.895,0.704,0.696,0.555,0.551,0.449,0.43,0.378,0.362,0.299,0.298,0.291,0.289,0.278,0.278,0.252,0.236,0.21,0.207]
|
COD
|
2016623
|
C6H8BKN4
|
data_[K4B4H32C24N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [17.1670]
_cell_length_b [5.8430]
_cell_length_c [8.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KBH8(C3N2)2]
_chemical_formula_sum '[K4 B4 H32 C24 N16]'
_cell_volume [878.0856]
_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 0.0381 0.3397 1.0
B B1 4 0.0000 0.4893 0.1045 1.0
H H2 8 0.1247 0.4441 0.8809 1.0
H H3 8 0.1866 0.0256 0.0794 1.0
H H4 8 0.2234 0.2444 0.3735 1.0
H H5 4 0.0000 0.3174 0.0505 1.0
H H6 4 0.0000 0.4656 0.2303 1.0
C C7 8 0.1262 0.4279 0.4439 1.0
C C8 8 0.1596 0.1074 0.5547 1.0
C C9 8 0.1811 0.2569 0.4394 1.0
N N10 8 0.0748 0.3776 0.5556 1.0
N N11 8 0.0951 0.1783 0.6259 1.0
]
|
[0.685,0.535,0.23,0.23,0.707,0.267,0.881,0.211,0.359,0.467,0.492,0.467,0.697,0.991,0.427,0.267,0.354,0.929,0.535,0.613,1.0,0.999,0.817,0.805,0.797,0.779,0.778,0.77,0.609,0.517,0.5,0.499,0.493,0.476,0.416,0.384,0.372,0.366,0.312,0.304]
|
COD
|
2227729
|
C17H11N3O2
|
data_[H11C17N3O2]
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 [P-1]
_cell_length_a [3.8453]
_cell_length_b [8.4470]
_cell_length_c [11.2020]
_cell_angle_alpha [108.6720]
_cell_angle_beta [97.2510]
_cell_angle_gamma [99.7720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C17N3O2]
_chemical_formula_sum '[H11 C17 N3 O2]'
_cell_volume [333.2898]
_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
[
H H0 2 0.0622 0.3669 0.5145 1.0
H H1 2 0.0669 0.7873 0.8202 0.5
H H2 2 0.1642 0.7573 0.0141 1.0
H H3 2 0.2108 0.8826 0.4556 1.0
H H4 2 0.4367 0.5866 0.6880 1.0
H H5 2 0.4502 0.4519 0.1181 1.0
C C6 2 0.0287 0.1927 0.7316 1.0
C C7 2 0.0530 0.7939 0.3884 1.0
C C8 2 0.0544 0.9809 0.1161 1.0
C C9 2 0.0969 0.8553 0.0073 1.0
C C10 2 0.1066 0.3548 0.5943 1.0
C C11 2 0.1320 0.9691 0.2479 1.0
C C12 2 0.3311 0.4843 0.6967 1.0
C C13 2 0.3972 0.4598 0.8130 1.0
N N14 2 0.0409 0.8740 0.8910 0.5
C C15 2 0.0409 0.8740 0.8910 0.5
N N16 2 0.2541 0.3162 0.8318 1.0
O O17 2 0.3180 0.0915 0.3364 1.0
]
|
[0.282,0.325,0.268,0.305,0.266,0.46,0.182,0.483,0.325,0.287,0.554,0.495,0.619,0.189,0.878,0.237,0.587,0.388,0.357,0.32,1.0,0.788,0.686,0.681,0.472,0.442,0.431,0.355,0.331,0.293,0.244,0.24,0.23,0.22,0.217,0.212,0.178,0.178,0.163,0.154]
|
COD
|
2235997
|
C10H4N2S2
|
data_[H8C20S4N4]
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 [3.9084]
_cell_length_b [9.8832]
_cell_length_c [12.0091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C5SN]
_chemical_formula_sum '[H8 C20 S4 N4]'
_cell_volume [462.8073]
_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 0.2877 0.5954 0.9781 1.0
H H1 4 0.4128 0.1520 0.3483 1.0
C C2 4 0.2196 0.0901 0.7987 1.0
C C3 4 0.3580 0.6826 0.9977 1.0
C C4 4 0.3998 0.1452 0.8959 1.0
C C5 4 0.4735 0.2145 0.4041 1.0
C C6 4 0.4855 0.5719 0.5108 1.0
S S7 4 0.2885 0.6802 0.4138 1.0
N N8 4 0.0748 0.0510 0.7200 1.0
]
|
[0.293,0.31,0.28,0.253,0.412,0.435,0.481,0.259,0.164,0.319,0.389,0.52,0.129,0.324,0.613,0.544,0.373,0.762,0.619,0.889,1.0,0.243,0.228,0.227,0.173,0.164,0.162,0.156,0.147,0.139,0.116,0.108,0.105,0.102,0.101,0.097,0.091,0.091,0.089,0.088]
|
COD
|
2016929
|
C6H2CdN2O4
|
data_[Cd4H8C24N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [10.4704]
_cell_length_b [5.4606]
_cell_length_c [12.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH2C6(NO2)2]
_chemical_formula_sum '[Cd4 H8 C24 N8 O16]'
_cell_volume [674.8021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2314 0.7155 0.2687 1.0
H H1 4 0.2033 0.1789 0.5497 1.0
H H2 4 0.4132 0.6485 0.5474 1.0
C C3 4 0.0237 0.1815 0.4355 1.0
C C4 4 0.0510 0.1150 0.8608 1.0
C C5 4 0.1205 0.1032 0.5303 1.0
C C6 4 0.3774 0.2052 0.2807 1.0
C C7 4 0.4447 0.0977 0.3976 1.0
C C8 4 0.4477 0.7072 0.0269 1.0
N N9 4 0.0970 0.5794 0.0943 1.0
N N10 4 0.3919 0.6098 0.9247 1.0
O O11 4 0.0409 0.5482 0.7219 1.0
O O12 4 0.1675 0.0315 0.8903 1.0
O O13 4 0.3122 0.0609 0.2077 1.0
O O14 4 0.3941 0.0701 0.7687 1.0
]
|
[0.402,0.167,0.426,0.786,0.602,0.512,0.402,0.336,0.282,0.502,0.602,0.472,0.566,0.876,0.472,0.205,0.42,0.854,0.675,0.687,1.0,0.877,0.806,0.763,0.702,0.692,0.664,0.625,0.594,0.588,0.58,0.547,0.547,0.52,0.514,0.512,0.444,0.444,0.443,0.423]
|
COD
|
2215084
|
C9H27ClNO3Sn3
|
data_[Sn18H162C54N6Cl6O18]
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
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 [R-3]
_cell_length_a [9.8430]
_cell_length_b [9.8430]
_cell_length_c [33.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sn3H27C9NClO3]
_chemical_formula_sum '[Sn18 H162 C54 N6 Cl6 O18]'
_cell_volume [2774.9758]
_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
[
Sn Sn0 18 0.0054 0.4447 0.7527 1.0
H H1 18 0.0029 0.7264 0.3692 1.0
H H2 18 0.0054 0.2700 0.8633 1.0
H H3 18 0.0204 0.4860 0.1725 1.0
H H4 18 0.0325 0.8308 0.2659 1.0
H H5 18 0.0417 0.5539 0.6790 1.0
H H6 18 0.0439 0.5253 0.4000 1.0
H H7 18 0.0621 0.2221 0.7747 1.0
H H8 18 0.0792 0.9049 0.1514 1.0
H H9 18 0.0903 0.1953 0.6478 1.0
C C10 18 0.0446 0.4777 0.3026 1.0
C C11 18 0.0522 0.2553 0.7481 1.0
C C12 18 0.0608 0.5721 0.8080 1.0
N N13 6 0.0000 0.0000 0.4352 1.0
Cl Cl14 6 0.0000 0.0000 0.0659 1.0
O O15 18 0.0498 0.1484 0.4340 1.0
]
|
[0.551,0.446,0.381,0.612,0.638,0.309,0.883,0.802,0.544,0.925,0.946,0.361,0.903,0.756,0.392,0.802,0.239,0.188,0.879,0.615,1.0,0.561,0.408,0.3,0.299,0.297,0.293,0.29,0.255,0.239,0.236,0.233,0.202,0.198,0.198,0.191,0.188,0.169,0.158,0.157]
|
COD
|
2300740
|
Ga3Nd3
|
data_[Nd12Ga12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.3320]
_cell_length_b [12.2640]
_cell_length_c [4.1782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGa]
_chemical_formula_sum '[Nd12 Ga12]'
_cell_volume [631.9095]
_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
[
Nd Nd0 8 0.1693 0.1471 0.7500 1.0
Nd Nd1 4 0.0000 0.3363 0.2500 1.0
Ga Ga2 8 0.1532 0.4416 0.7500 1.0
Ga Ga3 4 0.0000 0.0592 0.2500 1.0
]
|
[0.227,0.475,0.841,0.768,0.881,0.461,0.583,0.724,0.851,0.461,0.851,0.253,0.713,0.808,0.517,0.766,0.932,0.713,0.413,0.666,1.0,0.621,0.618,0.498,0.488,0.438,0.324,0.301,0.263,0.239,0.237,0.192,0.187,0.177,0.174,0.14,0.123,0.103,0.1,0.089]
|
COD
|
2108882
|
C6H9N3O2
|
data_[H18C12N6O4]
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]
_cell_length_a [5.1651]
_cell_length_b [7.2324]
_cell_length_c [9.4957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H18 C12 N6 O4]'
_cell_volume [352.0287]
_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 0.0107 0.5691 0.9411 1.0
H H1 2 0.0605 0.1386 0.2241 1.0
H H2 2 0.0721 0.6038 0.4133 1.0
H H3 2 0.1507 0.2655 0.0906 1.0
H H4 2 0.2297 0.7692 0.1837 1.0
H H5 2 0.3115 0.9347 0.7182 1.0
H H6 2 0.3961 0.2918 0.4530 1.0
H H7 2 0.4355 0.3026 0.7513 1.0
H H8 2 0.4708 0.6313 0.8108 1.0
C C9 2 0.0737 0.0293 0.5379 1.0
C C10 2 0.3015 0.9131 0.3835 1.0
C C11 2 0.3701 0.8648 0.2387 1.0
C C12 2 0.3793 0.0356 0.1423 1.0
C C13 2 0.4276 0.8682 0.5153 1.0
C C14 2 0.4459 0.9751 0.9953 1.0
N N15 2 0.0781 0.0143 0.3991 1.0
N N16 2 0.1237 0.1346 0.1270 1.0
N N17 2 0.2794 0.9433 0.6123 1.0
O O18 2 0.2585 0.9467 0.9009 1.0
O O19 2 0.3153 0.4528 0.0158 1.0
]
|
[0.273,0.273,0.236,0.236,0.209,0.467,0.467,0.336,0.336,0.345,0.345,0.346,0.346,0.23,0.445,0.603,0.603,0.861,0.861,0.268,1.0,0.992,0.519,0.518,0.288,0.23,0.23,0.213,0.212,0.205,0.203,0.202,0.201,0.155,0.147,0.143,0.142,0.137,0.136,0.122]
|
COD
|
2231365
|
C2H3CdCl2N3S
|
data_[Cd4H12C8S4N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7264]
_cell_length_b [7.2227]
_cell_length_c [14.2714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH3C2SN3Cl2]
_chemical_formula_sum '[Cd4 H12 C8 S4 N12 Cl8]'
_cell_volume [708.8571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0098 0.6732 0.2455 1.0
H H1 4 0.1705 0.1698 0.9947 1.0
H H2 4 0.3087 0.2173 0.1056 1.0
H H3 4 0.3512 0.6356 0.5016 1.0
C C4 4 0.2495 0.0757 0.5118 1.0
C C5 4 0.3118 0.7414 0.9949 1.0
S S6 4 0.3974 0.5904 0.0991 1.0
N N7 4 0.1521 0.0146 0.4144 1.0
N N8 4 0.1885 0.6708 0.9067 1.0
N N9 4 0.2420 0.2497 0.0408 1.0
Cl Cl10 4 0.1418 0.5629 0.6691 1.0
Cl Cl11 4 0.2763 0.0849 0.7934 1.0
]
|
[0.561,0.392,0.271,0.554,0.274,0.271,0.392,0.157,0.45,0.602,0.554,0.581,0.155,0.539,0.584,0.714,0.577,0.45,0.711,0.343,1.0,0.995,0.989,0.912,0.817,0.693,0.684,0.684,0.647,0.631,0.58,0.56,0.555,0.546,0.513,0.504,0.482,0.477,0.476,0.452]
|
COD
|
2238183
|
C5H7I3N2
|
data_[H14C10I6N4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0446]
_cell_length_b [8.9973]
_cell_length_c [9.1464]
_cell_angle_alpha [117.8050]
_cell_angle_beta [90.9390]
_cell_angle_gamma [109.6400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C5I3N2]
_chemical_formula_sum '[H14 C10 I6 N4]'
_cell_volume [539.4638]
_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 0.1620 0.7820 0.7740 1.0
H H1 2 0.2170 0.0100 0.4510 1.0
H H2 2 0.2360 0.9680 0.9070 1.0
H H3 2 0.2370 0.7510 0.2010 1.0
H H4 2 0.3250 0.6860 0.5610 1.0
H H5 2 0.4530 0.2880 0.5650 1.0
H H6 2 0.4800 0.8090 0.0850 1.0
C C7 2 0.3138 0.0188 0.4004 1.0
C C8 2 0.3256 0.8752 0.2528 1.0
C C9 2 0.3907 0.9236 0.7495 1.0
C C10 2 0.4507 0.1849 0.4690 1.0
C C11 2 0.4684 0.9023 0.1779 1.0
I I12 2 0.0908 0.3850 0.6115 1.0
I I13 2 0.1901 0.3530 0.9031 1.0
I I14 2 0.2615 0.3098 0.1894 1.0
N N15 2 0.2469 0.8865 0.8153 1.0
N N16 2 0.4056 0.7899 0.6047 1.0
]
|
[0.223,0.366,0.336,0.27,0.334,0.346,0.512,0.325,0.25,0.451,0.558,0.442,0.581,0.426,0.602,0.466,0.513,0.668,0.283,0.408,1.0,0.906,0.885,0.681,0.638,0.628,0.594,0.591,0.579,0.53,0.512,0.509,0.503,0.497,0.49,0.48,0.462,0.456,0.447,0.43]
|
COD
|
2010931
|
AsCsO5Ti
|
data_[Cs8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4892]
_cell_length_b [6.8637]
_cell_length_c [10.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsTiAsO5]
_chemical_formula_sum '[Cs8 Ti8 As8 O40]'
_cell_volume [989.8165]
_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 0.1099 0.6940 0.6437 0.204
Cs Cs1 4 0.1108 0.6998 0.6198 0.796
Cs Cs2 4 0.1109 0.2901 0.4096 0.2
Cs Cs3 4 0.1139 0.2852 0.3757 0.8
Ti Ti4 4 0.1276 0.0030 0.0261 1.0
Ti Ti5 4 0.2483 0.7653 0.2774 1.0
As As6 4 0.0011 0.1741 0.7824 1.0
As As7 4 0.1777 0.5011 0.0368 1.0
O O8 4 0.0145 0.9743 0.1611 1.0
O O9 4 0.0152 0.0387 0.9121 1.0
O O10 4 0.1022 0.6926 0.3077 1.0
O O11 4 0.1022 0.3158 0.7616 1.0
O O12 4 0.1103 0.6999 0.9998 1.0
O O13 4 0.1113 0.3006 0.0735 1.0
O O14 4 0.2161 0.9417 0.1669 1.0
O O15 4 0.2171 0.0578 0.9176 1.0
O O16 4 0.2440 0.9490 0.4180 1.0
O O17 4 0.2470 0.0473 0.6603 1.0
]
|
[0.238,0.702,0.821,0.364,0.606,0.352,0.604,0.372,0.337,0.235,0.473,0.613,0.356,0.907,0.381,0.657,0.672,0.485,0.978,0.546,1.0,0.907,0.905,0.903,0.857,0.783,0.771,0.742,0.73,0.666,0.66,0.626,0.62,0.618,0.58,0.553,0.544,0.543,0.54,0.538]
|
COD
|
2211299
|
C4H6O4Zn
|
data_[Zn4H24C16O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0960]
_cell_length_b [4.7967]
_cell_length_c [9.2361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH6(CO)4]
_chemical_formula_sum '[Zn4 H24 C16 O16]'
_cell_volume [662.1230]
_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 0.2484 0.2018 0.3041 1.0
H H1 4 0.0312 0.6221 0.8350 1.0
H H2 4 0.0529 0.6954 0.4763 1.0
H H3 4 0.1013 0.5177 0.9651 1.0
H H4 4 0.3869 0.7415 0.6570 1.0
H H5 4 0.4243 0.0235 0.2444 1.0
H H6 4 0.4654 0.5712 0.6056 1.0
C C7 4 0.0774 0.6787 0.9115 1.0
C C8 4 0.1506 0.6779 0.3459 1.0
C C9 4 0.3454 0.1185 0.0554 1.0
C C10 4 0.4114 0.5583 0.6489 1.0
O O11 4 0.1423 0.0805 0.8247 1.0
O O12 4 0.2190 0.6927 0.8168 1.0
O O13 4 0.2787 0.2207 0.1048 1.0
O O14 4 0.3570 0.1629 0.9245 1.0
]
|
[0.438,0.416,0.244,0.337,0.702,0.337,0.216,0.232,0.651,0.656,0.473,0.702,0.902,0.131,0.925,0.958,0.776,0.52,0.244,0.453,1.0,0.858,0.629,0.589,0.574,0.498,0.497,0.482,0.453,0.442,0.407,0.37,0.35,0.318,0.274,0.261,0.246,0.235,0.234,0.229]
|
COD
|
3500003
|
C5H5N3O2
|
data_[H20C20N12O8]
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 [3.6810]
_cell_length_b [14.1272]
_cell_length_c [10.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5N3O2]
_chemical_formula_sum '[H20 C20 N12 O8]'
_cell_volume [556.4982]
_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 0.1050 0.5591 0.9211 1.0
H H1 4 0.1360 0.5906 0.5047 1.0
H H2 4 0.2780 0.0869 0.7711 1.0
H H3 4 0.3160 0.6698 0.5895 1.0
H H4 4 0.4580 0.6469 0.1375 1.0
C C5 4 0.0350 0.6223 0.8974 1.0
C C6 4 0.0582 0.7188 0.4414 1.0
C C7 4 0.1722 0.2020 0.1743 1.0
C C8 4 0.1918 0.1385 0.7155 1.0
C C9 4 0.2878 0.1046 0.2142 1.0
N N10 4 0.1574 0.6914 0.9750 1.0
N N11 4 0.1940 0.6510 0.5212 1.0
N N12 4 0.2939 0.2264 0.7502 1.0
O O13 4 0.1978 0.0354 0.1494 1.0
O O14 4 0.4973 0.0932 0.3240 1.0
]
|
[0.308,0.306,0.682,0.631,0.626,0.517,0.393,0.337,0.184,0.167,0.399,0.271,0.393,0.379,0.331,0.594,0.588,0.67,0.584,0.99,1.0,0.447,0.215,0.191,0.153,0.149,0.126,0.125,0.122,0.115,0.109,0.097,0.095,0.095,0.088,0.085,0.083,0.082,0.074,0.073]
|
COD
|
2013259
|
BH3O3
|
data_[B6H18O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.0453]
_cell_length_b [7.0453]
_cell_length_c [9.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [B(HO)3]
_chemical_formula_sum '[B6 H18 O18]'
_cell_volume [410.9830]
_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
[
B B0 3 0.1837 0.6403 0.2849 1.0
B B1 3 0.5180 0.3069 0.2964 1.0
H H2 3 0.0310 0.7570 0.6573 1.0
H H3 3 0.1230 0.2560 0.9827 1.0
H H4 3 0.2120 0.5170 0.6443 1.0
H H5 3 0.3980 0.1530 0.9847 1.0
H H6 3 0.4180 0.0570 0.6443 1.0
H H7 3 0.5120 0.4350 0.6663 1.0
O O8 3 0.0621 0.7393 0.2805 1.0
O O9 3 0.0864 0.4195 0.2808 1.0
O O10 3 0.2350 0.6440 0.9536 1.0
O O11 3 0.2950 0.1832 0.2998 1.0
O O12 3 0.4706 0.0842 0.9571 1.0
O O13 3 0.5666 0.3563 0.6262 1.0
]
|
[0.311,0.642,0.342,0.447,0.387,0.484,0.447,0.161,0.484,0.352,0.615,0.911,0.537,0.506,0.262,0.631,0.919,0.986,0.944,0.986,1.0,0.192,0.172,0.166,0.156,0.129,0.095,0.08,0.074,0.053,0.052,0.051,0.045,0.045,0.039,0.037,0.034,0.033,0.033,0.032]
|
COD
|
2015629
|
C12H25Cl3MnN4
|
data_[Mn3H75C36N12Cl9]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [10.6010]
_cell_length_b [10.6010]
_cell_length_c [12.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [MnH25C12N4Cl3]
_chemical_formula_sum '[Mn3 H75 C36 N12 Cl9]'
_cell_volume [1215.0050]
_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
[
Mn Mn0 3 0.0000 0.0000 0.0000 1.0
H H1 18 0.0348 0.2000 0.6125 1.0
H H2 18 0.0680 0.2070 0.7857 1.0
H H3 18 0.0839 0.8733 0.3741 1.0
H H4 18 0.0900 0.2160 0.1980 1.0
H H5 6 0.0000 0.0000 0.4820 0.5
C C6 18 0.0152 0.1368 0.2312 1.0
C C7 18 0.0327 0.1445 0.3536 1.0
N N8 6 0.0000 0.0000 0.1896 1.0
N N9 6 0.0000 0.0000 0.3941 1.0
Cl Cl10 9 0.0000 0.7745 0.0000 1.0
]
|
[0.405,0.717,0.191,0.296,0.859,0.717,0.569,0.591,0.624,0.747,0.709,0.75,0.972,0.944,0.511,0.414,0.457,0.582,0.505,0.502,1.0,0.812,0.804,0.757,0.398,0.325,0.322,0.312,0.307,0.304,0.303,0.297,0.286,0.28,0.276,0.265,0.241,0.237,0.209,0.202]
|
COD
|
2012013
|
C6H8O5
|
data_[H32C24O20]
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/c]
_cell_length_a [13.4870]
_cell_length_b [3.6470]
_cell_length_c [16.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H8C6O5]
_chemical_formula_sum '[H32 C24 O20]'
_cell_volume [648.9975]
_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 0.0480 0.2210 0.7500 1.0
H H1 4 0.0751 0.3809 0.3765 1.0
H H2 4 0.2049 0.1273 0.2357 1.0
H H3 4 0.2140 0.1569 0.6147 1.0
H H4 4 0.2850 0.3549 0.3957 1.0
H H5 4 0.2910 0.4655 0.0300 1.0
H H6 4 0.4235 0.1621 0.2964 1.0
H H7 4 0.4410 0.2620 0.6920 1.0
C C8 4 0.0622 0.1459 0.4654 1.0
C C9 4 0.0661 0.0535 0.1029 1.0
C C10 4 0.1276 0.0931 0.5682 1.0
C C11 4 0.3720 0.4139 0.4379 1.0
C C12 4 0.4317 0.4680 0.0359 1.0
C C13 4 0.4393 0.3815 0.4011 1.0
O O14 4 0.1267 0.2889 0.4336 1.0
O O15 4 0.1273 0.1076 0.2047 1.0
O O16 4 0.3684 0.4354 0.0757 1.0
O O17 4 0.3741 0.2709 0.3020 1.0
O O18 2 0.0000 0.3507 0.7500 1.0
O O19 2 0.5000 0.1120 0.7500 1.0
]
|
[0.569,0.456,0.295,0.295,0.578,0.74,0.617,0.251,0.9,0.116,0.578,0.619,0.405,0.923,0.181,0.63,0.885,0.327,0.296,0.561,1.0,0.857,0.842,0.759,0.724,0.685,0.34,0.316,0.313,0.31,0.306,0.294,0.285,0.282,0.258,0.253,0.243,0.242,0.216,0.205]
|
COD
|
2229736
|
C3H3CoKO6
|
data_[K4Co4H12C12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [10.7244]
_cell_length_b [8.9653]
_cell_length_c [6.8742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCoH3(CO2)3]
_chemical_formula_sum '[K4 Co4 H12 C12 O24]'
_cell_volume [657.8508]
_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 0.1036 0.2500 1.0
Co Co1 4 0.2500 0.2500 0.0000 1.0
H H2 8 0.1371 0.4392 0.4638 1.0
H H3 4 0.0000 0.3559 0.7500 1.0
C C4 8 0.1840 0.4403 0.3568 1.0
C C5 4 0.0000 0.2522 0.7500 1.0
O O6 8 0.0695 0.1897 0.8789 1.0
O O7 8 0.1679 0.3329 0.2424 1.0
O O8 8 0.2455 0.0480 0.1544 1.0
]
|
[0.473,0.768,0.223,0.779,0.562,0.683,0.473,0.617,0.651,0.575,0.719,0.245,0.95,0.454,0.461,0.985,0.946,0.981,0.585,0.665,1.0,0.864,0.727,0.707,0.585,0.572,0.496,0.481,0.464,0.462,0.462,0.44,0.438,0.435,0.429,0.392,0.36,0.352,0.34,0.338]
|
COD
|
2242122
|
C5H6ClN3
|
data_[H24C20N12Cl4]
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_12_12_1]
_cell_length_a [3.7565]
_cell_length_b [8.7002]
_cell_length_c [18.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6C5N3Cl]
_chemical_formula_sum '[H24 C20 N12 Cl4]'
_cell_volume [599.7202]
_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 0.0300 0.6280 0.2776 1.0
H H1 4 0.0320 0.5800 0.7905 1.0
H H2 4 0.0360 0.0720 0.1466 1.0
H H3 4 0.0450 0.2480 0.7228 1.0
H H4 4 0.0550 0.2530 0.0486 1.0
H H5 4 0.2023 0.8199 0.9069 1.0
C C6 4 0.0497 0.8241 0.4185 1.0
C C7 4 0.1148 0.9742 0.4399 1.0
C C8 4 0.1388 0.7791 0.3488 1.0
C C9 4 0.1965 0.1100 0.8028 1.0
C C10 4 0.2392 0.9231 0.8918 1.0
N N11 4 0.0894 0.6283 0.3231 1.0
N N12 4 0.1024 0.1490 0.7322 1.0
N N13 4 0.1462 0.9647 0.8234 1.0
Cl Cl14 4 0.0035 0.0329 0.5281 1.0
]
|
[0.284,0.33,0.33,0.292,0.292,0.287,0.227,0.354,0.565,0.474,0.251,0.307,0.307,0.674,0.407,0.566,0.452,0.379,0.524,0.524,1.0,0.952,0.947,0.786,0.782,0.739,0.682,0.536,0.52,0.488,0.442,0.402,0.401,0.374,0.371,0.347,0.342,0.323,0.296,0.291]
|
COD
|
2208106
|
C6H4ClIO2S
|
data_[H16C24S4I4Cl4O8]
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
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 [8.3380]
_cell_length_b [12.7410]
_cell_length_c [9.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6SIClO2]
_chemical_formula_sum '[H16 C24 S4 I4 Cl4 O8]'
_cell_volume [851.3239]
_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 0.0743 0.5369 0.7880 1.0
H H1 4 0.0864 0.1324 0.3808 1.0
H H2 4 0.2009 0.1416 0.8113 1.0
H H3 4 0.4680 0.0732 0.8218 1.0
C C4 4 0.0273 0.5915 0.1613 1.0
C C5 4 0.0340 0.0095 0.7156 1.0
C C6 4 0.1847 0.6342 0.1674 1.0
C C7 4 0.1978 0.0718 0.7755 1.0
C C8 4 0.3514 0.5720 0.2313 1.0
C C9 4 0.3563 0.0310 0.7824 1.0
S S10 4 0.4312 0.1193 0.2389 1.0
I I11 4 0.1508 0.7130 0.5746 1.0
Cl Cl12 4 0.4948 0.6409 0.0238 1.0
O O13 4 0.2894 0.0382 0.1689 1.0
O O14 4 0.3851 0.2206 0.1646 1.0
]
|
[0.296,0.273,0.944,0.447,0.701,0.323,0.644,0.292,0.45,0.555,0.434,0.573,0.197,0.412,0.442,0.549,0.718,0.841,0.659,0.524,1.0,0.698,0.552,0.511,0.505,0.5,0.497,0.489,0.475,0.472,0.466,0.433,0.426,0.424,0.397,0.394,0.389,0.366,0.363,0.363]
|
COD
|
2204978
|
CsP2S7V
|
data_[Cs2V2P4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6010]
_cell_length_b [9.5176]
_cell_length_c [6.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsVP2S7]
_chemical_formula_sum '[Cs2 V2 P4 S14]'
_cell_volume [545.2269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.8953 0.0000 1.0
V V1 2 0.0000 0.4975 0.5000 1.0
P P2 4 0.1970 0.1425 0.5806 1.0
S S3 4 0.1297 0.3139 0.7199 1.0
S S4 4 0.1582 0.5244 0.2257 1.0
S S5 4 0.1928 0.6633 0.6648 1.0
S S6 2 0.0000 0.0068 0.5000 1.0
]
|
[0.411,0.756,0.704,0.809,0.42,0.472,0.361,0.332,0.615,0.447,0.791,0.603,0.752,0.63,0.522,0.406,0.521,0.517,0.914,0.519,1.0,0.831,0.593,0.591,0.477,0.465,0.411,0.411,0.389,0.384,0.37,0.359,0.357,0.349,0.348,0.347,0.341,0.334,0.331,0.328]
|
COD
|
2202099
|
C8H36Cl2N8O16Pt2S4
|
data_[H72Pt4C16S8N16Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.2610]
_cell_length_b [14.4220]
_cell_length_c [10.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [H18PtC4S2N4ClO8]
_chemical_formula_sum '[H72 Pt4 C16 S8 N16 Cl4 O32]'
_cell_volume [1459.7006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0787 0.7419 0.4527 0.5
H H1 16 0.1159 0.4178 0.2429 1.0
H H2 16 0.1472 0.1394 0.3020 1.0
H H3 16 0.1740 0.1186 0.1733 1.0
H H4 16 0.1940 0.4635 0.1300 1.0
Pt Pt5 4 0.0000 0.0000 0.2500 1.0
C C6 16 0.1986 0.4544 0.2179 1.0
S S7 8 0.1190 0.2804 0.5000 1.0
N N8 16 0.1654 0.0935 0.2484 1.0
Cl Cl9 8 0.0000 0.0000 0.0375 0.5
O O10 16 0.0028 0.7396 0.4142 0.5
O O11 16 0.0700 0.2558 0.3752 0.5
O O12 16 0.2292 0.2186 0.4611 0.5
O O13 8 0.1628 0.3733 0.5000 1.0
]
|
[0.274,0.46,0.46,0.323,0.448,0.587,0.362,0.81,0.424,0.455,0.44,0.575,0.195,0.492,0.362,0.395,0.541,0.934,0.684,0.492,1.0,0.745,0.66,0.562,0.515,0.382,0.382,0.362,0.34,0.313,0.288,0.275,0.267,0.267,0.265,0.256,0.255,0.247,0.24,0.237]
|
COD
|
1560875
|
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 [8.9300]
_cell_length_c [12.9400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1007.6169]
_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 0.2228 0.1903 0.5011 1.0
P P1 4 0.0067 0.5047 0.2024 1.0
P P2 4 0.1850 0.7450 0.0000 1.0
P P3 4 0.2557 0.5469 0.6654 1.0
P P4 4 0.2712 0.5508 0.3356 1.0
P P5 4 0.4943 0.0026 0.3277 1.0
O O6 4 0.0306 0.6866 0.4961 1.0
O O7 4 0.0856 0.1176 0.3519 1.0
O O8 4 0.0888 0.1168 0.6492 1.0
O O9 4 0.0943 0.5745 0.7102 1.0
O O10 4 0.1260 0.5965 0.2727 1.0
O O11 4 0.2097 0.5811 0.9999 1.0
O O12 4 0.2686 0.0960 0.8853 1.0
O O13 4 0.2773 0.0946 0.1103 1.0
O O14 4 0.2783 0.6910 0.5984 1.0
O O15 4 0.2919 0.6871 0.4102 1.0
O O16 4 0.3694 0.5810 0.7559 1.0
O O17 4 0.4055 0.5833 0.2606 1.0
O O18 4 0.4172 0.1156 0.6206 1.0
O O19 4 0.4207 0.1226 0.3863 1.0
]
|
[0.57,0.226,0.273,0.668,0.632,0.909,0.477,0.702,0.891,0.867,0.889,0.653,0.983,0.666,0.972,0.677,0.665,0.676,0.812,0.58,1.0,0.915,0.907,0.654,0.572,0.568,0.564,0.549,0.526,0.492,0.473,0.453,0.437,0.412,0.405,0.402,0.402,0.4,0.39,0.373]
|
COD
|
2200158
|
C10H16O4S2
|
data_[H16C10S2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3920]
_cell_length_b [6.8580]
_cell_length_c [8.9600]
_cell_angle_alpha [71.8800]
_cell_angle_beta [74.0400]
_cell_angle_gamma [85.4100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C5SO2]
_chemical_formula_sum '[H16 C10 S2 O4]'
_cell_volume [302.7511]
_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 0.0490 0.2540 0.4670 1.0
H H1 2 0.2520 0.4660 0.2150 1.0
H H2 2 0.2780 0.9920 0.9360 1.0
H H3 2 0.2790 0.5610 0.3500 1.0
H H4 2 0.2870 0.1320 0.3930 1.0
H H5 2 0.2920 0.5670 0.6750 1.0
H H6 2 0.3100 0.6620 0.8070 1.0
H H7 2 0.4780 0.8870 0.1950 1.0
C C8 2 0.2011 0.1243 0.7160 1.0
C C9 2 0.2336 0.2514 0.4309 1.0
C C10 2 0.3355 0.1144 0.8452 1.0
C C11 2 0.3355 0.4494 0.3022 1.0
C C12 2 0.3693 0.5471 0.7625 1.0
S S13 2 0.2377 0.3238 0.9315 1.0
O O14 2 0.0088 0.9500 0.2592 1.0
O O15 2 0.3425 0.2284 0.5675 1.0
]
|
[0.242,0.326,0.267,0.519,0.384,0.244,0.291,0.346,0.68,0.409,0.541,0.196,0.497,0.55,0.639,0.822,0.643,0.825,0.804,0.22,1.0,0.725,0.594,0.37,0.319,0.289,0.249,0.216,0.213,0.211,0.211,0.2,0.199,0.193,0.185,0.179,0.174,0.173,0.173,0.17]
|
COD
|
2312142
|
C8H14NiO12
|
data_[Ni0.5H14C8O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1335]
_cell_length_b [7.2734]
_cell_length_c [9.1031]
_cell_angle_alpha [107.9520]
_cell_angle_beta [105.1800]
_cell_angle_gamma [92.1390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni0.5H14C8O12]
_chemical_formula_sum '[Ni0.5 H14 C8 O12]'
_cell_volume [309.4723]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 0.5
H H1 2 0.2120 0.7497 0.3090 1.0
H H2 2 0.2190 0.3340 0.0247 1.0
H H3 2 0.2870 0.3860 0.5490 1.0
H H4 2 0.3030 0.3140 0.1690 1.0
H H5 2 0.3180 0.7560 0.0308 1.0
H H6 2 0.3460 0.9100 0.5800 1.0
H H7 2 0.4730 0.9230 0.1217 1.0
C C8 2 0.0234 0.8282 0.6576 1.0
C C9 2 0.0869 0.7278 0.3737 1.0
C C10 2 0.1623 0.4111 0.7299 1.0
C C11 2 0.1660 0.8241 0.5334 1.0
O O12 2 0.1409 0.9407 0.7980 1.0
O O13 2 0.1893 0.4801 0.8756 1.0
O O14 2 0.2026 0.2760 0.3793 1.0
O O15 2 0.2540 0.2517 0.0744 1.0
O O16 2 0.3179 0.8653 0.0995 1.0
O O17 2 0.3411 0.4603 0.6659 1.0
]
|
[0.339,0.597,0.273,0.44,0.448,0.2,0.374,0.358,0.472,0.563,0.676,0.422,0.492,0.562,0.543,0.535,0.597,0.846,0.231,0.784,1.0,0.408,0.408,0.394,0.323,0.308,0.307,0.292,0.29,0.257,0.248,0.217,0.206,0.196,0.193,0.19,0.183,0.173,0.173,0.172]
|
COD
|
1560883
|
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 [12.9580]
_cell_length_b [8.7230]
_cell_length_c [8.9210]
_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 [1008.3641]
_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 0.2774 0.3098 1.0
P P1 8 0.1652 0.2363 0.9508 1.0
P P2 4 0.0000 0.3148 0.7451 1.0
P P3 4 0.1722 0.0000 0.5000 1.0
P P4 4 0.2023 0.5000 0.5000 1.0
O O5 8 0.0932 0.2151 0.8123 1.0
O O6 8 0.1123 0.2274 0.0952 1.0
O O7 8 0.1167 0.0804 0.3809 1.0
O O8 8 0.1486 0.4127 0.3830 1.0
O O9 8 0.2189 0.3909 0.9137 1.0
O O10 8 0.2479 0.1130 0.9168 1.0
O O11 4 0.0000 0.2917 0.5821 1.0
O O12 4 0.0000 0.4676 0.8119 1.0
]
|
[0.273,0.417,0.676,0.478,0.449,0.221,0.711,0.753,0.745,0.872,0.583,0.89,0.999,0.345,0.715,0.486,0.219,0.572,0.339,0.507,1.0,0.739,0.572,0.556,0.551,0.532,0.532,0.447,0.43,0.416,0.368,0.352,0.34,0.335,0.334,0.317,0.294,0.287,0.285,0.247]
|
COD
|
2219519
|
C6H8CdCl2N2
|
data_[Cd2H16C12N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [6.1235]
_cell_length_b [7.5473]
_cell_length_c [10.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CdH8C6(NCl)2]
_chemical_formula_sum '[Cd2 H16 C12 N4 Cl4]'
_cell_volume [450.7479]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0659 0.6080 0.3561 1.0
H H2 4 0.1313 0.0546 0.2958 1.0
H H3 4 0.2470 0.0555 0.0944 1.0
H H4 4 0.3087 0.5971 0.9107 1.0
C C5 4 0.2004 0.6574 0.2043 1.0
C C6 4 0.2439 0.5677 0.0942 1.0
C C7 4 0.2826 0.6588 0.9847 1.0
N N8 4 0.1708 0.5596 0.3202 1.0
Cl Cl9 2 0.2652 0.2500 0.5828 1.0
Cl Cl10 2 0.3785 0.7500 0.6471 1.0
]
|
[0.295,0.407,0.377,0.348,0.171,0.314,0.166,0.42,0.436,0.541,0.546,0.387,0.587,0.459,0.583,0.202,0.571,0.633,0.535,0.44,1.0,0.99,0.983,0.777,0.73,0.598,0.563,0.516,0.494,0.49,0.488,0.485,0.465,0.46,0.43,0.411,0.389,0.387,0.383,0.362]
|
COD
|
2023308
|
C4H20Br6N4Zn
|
data_[Zn2H40C8Br12N8]
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
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 [6.4380]
_cell_length_b [19.9450]
_cell_length_c [6.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnH20C4(Br3N2)2]
_chemical_formula_sum '[Zn2 H40 C8 Br12 N8]'
_cell_volume [862.3450]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3242 0.7500 0.9133 1.0
H H1 4 0.0759 0.1245 0.5880 1.0
H H2 4 0.1103 0.0174 0.7540 1.0
H H3 4 0.1503 0.1142 0.9407 1.0
H H4 4 0.1816 0.1875 0.6888 1.0
H H5 4 0.2491 0.0067 0.9288 1.0
H H6 4 0.3338 0.0144 0.7343 1.0
H H7 4 0.3457 0.1664 0.4147 1.0
H H8 4 0.3777 0.0961 0.4641 1.0
H H9 4 0.3870 0.1121 0.8975 1.0
H H10 4 0.4924 0.1475 0.5771 1.0
C C11 4 0.2036 0.1410 0.6540 1.0
C C12 4 0.2483 0.1011 0.8434 1.0
Br Br13 4 0.2039 0.6441 0.7821 1.0
Br Br14 4 0.2698 0.5115 0.2987 1.0
Br Br15 2 0.2881 0.7500 0.2694 1.0
Br Br16 2 0.3005 0.2500 0.1427 1.0
N N17 4 0.2340 0.0275 0.8120 1.0
N N18 4 0.3715 0.1374 0.5135 1.0
]
|
[0.64,0.308,0.098,0.622,0.324,0.819,0.796,0.324,0.817,0.312,0.177,0.182,0.658,0.639,0.663,0.607,0.825,0.78,0.728,0.229,1.0,0.958,0.63,0.579,0.469,0.455,0.389,0.38,0.341,0.286,0.262,0.235,0.235,0.195,0.195,0.193,0.189,0.187,0.178,0.176]
|
COD
|
2104286
|
C8Cl4N2
|
data_[C15.9984N3.9984Cl8.0016]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9237]
_cell_length_b [9.4546]
_cell_length_c [6.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C15.9984N3.9984Cl8.0016]
_chemical_formula_sum '[C15.9984 N3.9984 Cl8.0016]'
_cell_volume [487.4093]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0435 0.1275 0.4102 1.0
C C1 8 0.0890 0.2663 0.3385 0.2148
C C2 4 0.0874 0.0000 0.3224 1.0
C C3 4 0.1774 0.0000 0.1353 0.57
N N4 8 0.1256 0.3748 0.2781 0.2148
N N5 4 0.2474 0.0000 0.9867 0.57
Cl Cl6 4 0.2036 0.0000 0.1082 0.43
Cl Cl7 8 0.0939 0.2813 0.2887 0.7852
]
|
[0.367,0.771,0.442,0.678,0.461,0.304,0.451,0.691,0.509,0.462,0.356,0.367,0.525,0.858,0.658,0.587,0.708,0.728,0.555,0.831,1.0,0.311,0.172,0.138,0.136,0.131,0.13,0.11,0.109,0.109,0.103,0.097,0.092,0.089,0.071,0.066,0.063,0.061,0.058,0.057]
|
COD
|
2203069
|
C8H14Cu2N6O12
|
data_[Cu16H112C64N48O96]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [16.5960]
_cell_length_b [16.5960]
_cell_length_c [11.9960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [CuH7C4(NO2)3]
_chemical_formula_sum '[Cu16 H112 C64 N48 O96]'
_cell_volume [3304.0249]
_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
[
Cu Cu0 16 0.0839 0.0839 0.2500 1.0
H H1 32 0.0310 0.0930 0.0130 1.0
H H2 32 0.0470 0.7090 0.4980 1.0
H H3 32 0.1080 0.1210 0.0300 1.0
H H4 16 0.1860 0.1860 0.7500 1.0
C C5 32 0.0740 0.1636 0.7449 1.0
C C6 32 0.1618 0.2282 0.2471 1.0
N N7 32 0.0363 0.0943 0.7469 1.0
N N8 16 0.1525 0.8475 0.2500 1.0
O O9 32 0.0745 0.0833 0.4566 1.0
O O10 32 0.0907 0.2024 0.2398 1.0
O O11 32 0.1836 0.2013 0.5028 1.0
]
|
[0.338,0.704,0.704,0.515,0.156,0.338,0.799,0.48,0.467,0.631,0.628,0.484,0.622,0.912,0.727,0.698,0.821,0.544,0.529,0.885,1.0,0.215,0.198,0.196,0.157,0.157,0.092,0.092,0.081,0.077,0.075,0.064,0.063,0.062,0.061,0.048,0.039,0.038,0.037,0.037]
|
COD
|
2102953
|
B6Ce
|
data_[Ce1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1459]
_cell_length_b [4.1459]
_cell_length_c [4.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeB6]
_chemical_formula_sum '[Ce1 B6]'
_cell_volume [71.2597]
_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
[
Ce Ce0 1 0.5000 0.5000 0.5000 1.0
B B1 6 0.0000 0.0000 0.3009 1.0
]
|
[0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.417,0.417,0.417,0.417,0.417,0.417,0.417,0.485,0.485,0.485,0.485,1.0,1.0,1.0,1.0,1.0,0.999,0.999,0.999,0.999,0.976,0.976,0.975,0.975,0.975,0.975,0.975,0.954,0.954,0.954,0.954]
|
COD
|
2300693
|
C4CoSc3
|
data_[Sc12Co4C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5300]
_cell_length_b [11.9606]
_cell_length_c [5.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3CoC4]
_chemical_formula_sum '[Sc12 Co4 C16]'
_cell_volume [354.4228]
_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 0.0000 0.1882 0.0000 1.0
Sc Sc1 4 0.0000 0.3113 0.5000 1.0
Sc Sc2 4 0.2466 0.0000 0.7540 1.0
Co Co3 4 0.2418 0.5000 0.7405 1.0
C C4 8 0.0820 0.3760 0.9192 1.0
C C5 8 0.0836 0.1235 0.4210 1.0
]
|
[0.868,0.975,0.7,0.974,0.627,0.575,0.408,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.074,0.065,0.026,0.023,0.004,0.003,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2236116
|
C12H16Cl4Hg2N4
|
data_[Hg4H32C24N8Cl8]
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/c]
_cell_length_a [7.1777]
_cell_length_b [9.1672]
_cell_length_c [14.8316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [HgH8C6(NCl)2]
_chemical_formula_sum '[Hg4 H32 C24 N8 Cl8]'
_cell_volume [936.4798]
_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
[
Hg Hg0 4 0.2723 0.4780 0.5599 1.0
H H1 4 0.1815 0.1931 0.2427 1.0
H H2 4 0.2148 0.1048 0.3390 1.0
H H3 4 0.2190 0.4950 0.7470 1.0
H H4 4 0.2197 0.0662 0.0991 1.0
H H5 4 0.2262 0.1550 0.5259 1.0
H H6 4 0.2450 0.4290 0.8250 1.0
H H7 4 0.2719 0.1541 0.8428 1.0
H H8 4 0.3971 0.1536 0.3041 1.0
C C9 4 0.2332 0.0221 0.6339 1.0
C C10 4 0.2355 0.1542 0.5911 1.0
C C11 4 0.2514 0.0208 0.7315 1.0
C C12 4 0.2598 0.2842 0.7286 1.0
C C13 4 0.2618 0.1198 0.2838 1.0
C C14 4 0.2624 0.1524 0.7776 1.0
N N15 4 0.2502 0.2841 0.6367 1.0
N N16 4 0.2728 0.4145 0.7728 1.0
Cl Cl17 4 0.0349 0.3856 0.3967 1.0
Cl Cl18 4 0.4103 0.3118 0.0151 1.0
]
|
[0.348,0.287,0.429,0.365,0.225,0.215,0.351,0.175,0.591,0.438,0.497,0.361,0.302,0.356,0.566,0.448,0.574,0.461,0.501,0.529,1.0,0.825,0.756,0.58,0.551,0.518,0.5,0.482,0.441,0.435,0.432,0.403,0.402,0.39,0.379,0.373,0.345,0.341,0.34,0.34]
|
COD
|
2108779
|
C5H12O5
|
data_[H48C20O20]
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_12_12_1]
_cell_length_a [8.0845]
_cell_length_b [8.3725]
_cell_length_c [8.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12(CO)5]
_chemical_formula_sum '[H48 C20 O20]'
_cell_volume [586.8504]
_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 0.0027 0.4177 0.4407 1.0
H H1 4 0.0045 0.6402 0.5748 1.0
H H2 4 0.0088 0.5752 0.7448 1.0
H H3 4 0.0199 0.7322 0.3364 1.0
H H4 4 0.0657 0.2408 0.4299 1.0
H H5 4 0.1122 0.9670 0.4197 1.0
H H6 4 0.1410 0.3273 0.8511 1.0
H H7 4 0.1788 0.5421 0.0222 1.0
H H8 4 0.2025 0.7756 0.8090 1.0
H H9 4 0.2037 0.4818 0.2472 1.0
H H10 4 0.2377 0.7550 0.1437 1.0
H H11 4 0.2468 0.0549 0.1580 1.0
C C12 4 0.0033 0.3330 0.2160 1.0
C C13 4 0.0167 0.8150 0.1080 1.0
C C14 4 0.0213 0.6701 0.6820 1.0
C C15 4 0.1770 0.3922 0.1790 1.0
C C16 4 0.1932 0.7384 0.7020 1.0
O O17 4 0.0992 0.2880 0.7740 1.0
O O18 4 0.1153 0.9530 0.3260 1.0
O O19 4 0.1791 0.7585 0.0670 1.0
O O20 4 0.1893 0.4447 0.0250 1.0
O O21 4 0.2204 0.8695 0.6060 1.0
]
|
[0.364,0.406,0.227,0.406,0.258,0.257,0.616,0.511,0.437,0.356,0.356,0.71,0.71,0.454,0.454,0.442,0.442,0.285,0.285,0.513,1.0,0.868,0.861,0.851,0.719,0.546,0.48,0.393,0.373,0.332,0.324,0.299,0.294,0.291,0.285,0.243,0.243,0.212,0.212,0.211]
|
COD
|
2013900
|
C8H9NO2
|
data_[H36C32N4O8]
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 [8.5969]
_cell_length_b [5.6053]
_cell_length_c [15.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H36 C32 N4 O8]'
_cell_volume [744.4897]
_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 0.0300 0.6310 0.2813 1.0
H H1 4 0.0320 0.1580 0.6705 1.0
H H2 4 0.1095 0.7192 0.5010 1.0
H H3 4 0.1172 0.6043 0.5956 1.0
H H4 4 0.1381 0.1608 0.3887 1.0
H H5 4 0.1727 0.0473 0.0172 1.0
H H6 4 0.3038 0.5692 0.2784 1.0
H H7 4 0.3923 0.2156 0.9301 1.0
H H8 4 0.4421 0.1937 0.1788 1.0
C C9 4 0.1686 0.6125 0.5424 1.0
C C10 4 0.1939 0.6474 0.8286 1.0
C C11 4 0.2232 0.0658 0.3745 1.0
C C12 4 0.3214 0.7148 0.3092 1.0
C C13 4 0.3359 0.5786 0.0973 1.0
C C14 4 0.3743 0.1391 0.3992 1.0
C C15 4 0.4725 0.7107 0.8345 1.0
C C16 4 0.4988 0.5026 0.1206 1.0
N N17 4 0.0419 0.7156 0.8006 1.0
O O18 4 0.2208 0.0384 0.6088 1.0
O O19 4 0.3254 0.7026 0.5622 1.0
]
|
[0.292,0.256,0.234,0.58,0.353,0.21,0.601,0.304,0.137,0.778,0.594,0.355,0.311,0.849,0.378,0.596,0.537,0.755,0.365,0.619,1.0,0.606,0.406,0.292,0.278,0.248,0.223,0.199,0.196,0.148,0.146,0.142,0.138,0.131,0.116,0.11,0.105,0.102,0.102,0.102]
|
COD
|
2228079
|
C18H48N14NiO6S6
|
data_[Ni6H288C108S36N84O36]
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
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-3c]
_cell_length_a [13.7166]
_cell_length_b [13.7166]
_cell_length_c [35.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NiH48C18S6(N7O3)2]
_chemical_formula_sum '[Ni6 H288 C108 S36 N84 O36]'
_cell_volume [5756.9413]
_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
[
Ni Ni0 6 0.0000 0.0000 0.2500 1.0
H H1 36 0.0108 0.4749 0.3165 1.0
H H2 36 0.0158 0.3160 0.6610 1.0
H H3 36 0.0229 0.2325 0.5143 1.0
H H4 36 0.0254 0.2375 0.3901 1.0
H H5 36 0.0569 0.2303 0.4545 1.0
H H6 36 0.0681 0.5219 0.0263 1.0
H H7 36 0.0825 0.1949 0.8963 1.0
H H8 36 0.0832 0.5198 0.9386 1.0
C C9 36 0.0267 0.4304 0.1701 1.0
C C10 36 0.0450 0.5016 0.3906 1.0
C C11 36 0.0778 0.5639 0.5531 1.0
S S12 36 0.0753 0.1589 0.2039 1.0
N N13 36 0.0259 0.5110 0.4270 1.0
N N14 36 0.0382 0.5764 0.6302 1.0
N N15 12 0.0000 0.0000 0.0525 1.0
O O16 36 0.0518 0.1049 0.0529 1.0
]
|
[0.368,0.45,0.864,0.692,0.973,0.881,0.651,0.484,0.513,0.384,0.917,0.783,0.858,0.837,0.912,0.677,0.221,0.974,0.705,0.775,1.0,0.791,0.607,0.591,0.464,0.463,0.435,0.387,0.342,0.309,0.289,0.282,0.28,0.265,0.265,0.263,0.25,0.239,0.216,0.193]
|
COD
|
2221191
|
C6H10O4
|
data_[H20C12O8]
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 [P-1]
_cell_length_a [6.7666]
_cell_length_b [6.9992]
_cell_length_c [7.7180]
_cell_angle_alpha [93.7940]
_cell_angle_beta [104.3210]
_cell_angle_gamma [102.6890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C3O2]
_chemical_formula_sum '[H20 C12 O8]'
_cell_volume [342.7026]
_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 2 0.0057 0.4876 0.7974 1.0
H H1 2 0.0108 0.6988 0.5004 1.0
H H2 2 0.0961 0.8958 0.0779 1.0
H H3 2 0.1794 0.4448 0.4777 1.0
H H4 2 0.2127 0.6213 0.7731 1.0
H H5 2 0.2611 0.0397 0.6509 1.0
H H6 2 0.3356 0.8519 0.3947 1.0
H H7 2 0.4094 0.3461 0.0380 1.0
H H8 2 0.4543 0.9840 0.7764 1.0
H H9 2 0.4734 0.1894 0.4762 1.0
C C10 2 0.0255 0.7799 0.8523 1.0
C C11 2 0.0348 0.4193 0.4523 1.0
C C12 2 0.0623 0.6067 0.7505 1.0
C C13 2 0.4115 0.0843 0.7052 1.0
C C14 2 0.4535 0.2715 0.8294 1.0
C C15 2 0.4784 0.8997 0.4446 1.0
O O16 2 0.0735 0.1062 0.2178 1.0
O O17 2 0.1153 0.7973 0.0275 1.0
O O18 2 0.3815 0.2413 0.9724 1.0
O O19 2 0.4591 0.5660 0.1984 1.0
]
|
[0.241,0.241,0.312,0.364,0.364,0.424,0.458,0.434,0.906,0.337,0.306,0.31,0.458,0.64,0.399,0.449,0.613,0.614,0.545,0.928,1.0,0.939,0.794,0.486,0.476,0.47,0.461,0.451,0.262,0.258,0.231,0.226,0.214,0.183,0.178,0.172,0.171,0.17,0.167,0.158]
|
COD
|
2212804
|
C5H9O5P
|
data_[P8H72C40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.6383]
_cell_length_b [12.5180]
_cell_length_c [10.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH9(CO)5]
_chemical_formula_sum '[P8 H72 C40 O40]'
_cell_volume [1437.1732]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1213 0.5973 0.3888 1.0
H H1 8 0.0090 0.0400 0.6840 1.0
H H2 8 0.0854 0.1377 0.4169 1.0
H H3 8 0.0991 0.2302 0.6701 1.0
H H4 8 0.1357 0.6672 0.6739 1.0
H H5 8 0.1454 0.2498 0.4452 1.0
H H6 8 0.1486 0.1310 0.7444 1.0
H H7 8 0.1609 0.5257 0.0352 1.0
H H8 8 0.1817 0.7334 0.0974 1.0
H H9 8 0.2275 0.0139 0.1296 1.0
C C10 8 0.1145 0.1539 0.6653 1.0
C C11 8 0.1629 0.1740 0.4387 1.0
C C12 8 0.1664 0.6903 0.5936 1.0
C C13 8 0.2112 0.1319 0.5632 1.0
C C14 8 0.2384 0.0125 0.5520 1.0
O O15 8 0.0012 0.6000 0.8564 1.0
O O16 8 0.0286 0.5785 0.2918 1.0
O O17 8 0.0717 0.6674 0.4984 1.0
O O18 8 0.1714 0.0072 0.9517 1.0
O O19 8 0.2424 0.6555 0.3418 1.0
]
|
[0.204,0.317,0.315,0.518,0.185,0.219,0.261,0.469,0.495,0.374,0.608,0.519,0.306,0.535,0.496,0.221,0.3,0.885,0.367,0.531,1.0,0.57,0.495,0.344,0.315,0.261,0.261,0.25,0.248,0.238,0.236,0.221,0.183,0.179,0.176,0.175,0.136,0.127,0.126,0.117]
|
COD
|
2208776
|
C6H10O5
|
data_[H40C24O20]
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_12_12_1]
_cell_length_a [5.3320]
_cell_length_b [8.4865]
_cell_length_c [15.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C6O5]
_chemical_formula_sum '[H40 C24 O20]'
_cell_volume [711.5022]
_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 0.0184 0.1106 0.6615 1.0
H H1 4 0.0291 0.3090 0.1773 1.0
H H2 4 0.0419 0.4233 0.4794 1.0
H H3 4 0.0633 0.7802 0.7072 1.0
H H4 4 0.0707 0.1109 0.9230 1.0
H H5 4 0.1301 0.5474 0.3675 1.0
H H6 4 0.1376 0.9487 0.2313 1.0
H H7 4 0.1436 0.4327 0.6606 1.0
H H8 4 0.1792 0.7110 0.5583 1.0
H H9 4 0.2302 0.7783 0.7943 1.0
C C10 4 0.0865 0.5681 0.0068 1.0
C C11 4 0.1074 0.6040 0.5648 1.0
C C12 4 0.1466 0.3806 0.2040 1.0
C C13 4 0.1492 0.7133 0.7483 1.0
C C14 4 0.1624 0.5074 0.4856 1.0
C C15 4 0.2463 0.5149 0.6349 1.0
O O16 4 0.0167 0.4760 0.2646 1.0
O O17 4 0.0368 0.1109 0.7156 1.0
O O18 4 0.0425 0.5629 0.0908 1.0
O O19 4 0.0638 0.1262 0.5418 1.0
O O20 4 0.1769 0.6026 0.4122 1.0
]
|
[0.718,0.398,0.324,0.394,0.397,0.515,0.454,0.47,0.544,0.536,0.524,0.485,0.768,0.507,0.588,0.922,0.438,0.477,0.92,0.289,1.0,0.942,0.927,0.878,0.816,0.768,0.724,0.707,0.697,0.695,0.695,0.633,0.57,0.562,0.556,0.546,0.537,0.534,0.528,0.517]
|
COD
|
1560952
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7640]
_cell_length_b [8.9900]
_cell_length_c [13.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.8721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2772 0.1905 0.9987 1.0
P P1 4 0.0071 0.0025 0.1745 1.0
P P2 4 0.2255 0.5518 0.1633 1.0
P P3 4 0.2455 0.5482 0.8353 1.0
P P4 4 0.3133 0.7462 0.5003 1.0
P P5 4 0.4913 0.5064 0.2950 1.0
O O6 4 0.0779 0.1226 0.1149 1.0
O O7 4 0.0834 0.1152 0.8754 1.0
O O8 4 0.0898 0.5821 0.2366 1.0
O O9 4 0.1342 0.5807 0.7428 1.0
O O10 4 0.2055 0.6851 0.0880 1.0
O O11 4 0.2200 0.0902 0.3894 1.0
O O12 4 0.2226 0.6915 0.9000 1.0
O O13 4 0.2304 0.0938 0.6162 1.0
O O14 4 0.2898 0.5850 0.5015 1.0
O O15 4 0.3710 0.5986 0.2259 1.0
O O16 4 0.4083 0.5696 0.7930 1.0
O O17 4 0.4134 0.1147 0.8481 1.0
O O18 4 0.4164 0.1189 0.1506 1.0
O O19 4 0.4674 0.6860 0.0068 1.0
]
|
[0.267,0.462,0.273,0.339,0.567,0.342,0.27,0.563,0.519,0.903,0.627,0.225,0.668,0.648,0.662,0.901,0.467,0.671,0.881,0.662,1.0,0.72,0.573,0.557,0.482,0.47,0.444,0.42,0.409,0.349,0.348,0.339,0.33,0.32,0.319,0.312,0.287,0.283,0.282,0.28]
|
COD
|
2226324
|
C8H20I4N2Pb
|
data_[H40Pb2C16I8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
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 [P2_1/c]
_cell_length_a [12.2793]
_cell_length_b [8.7413]
_cell_length_c [8.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20PbC8(I2N)2]
_chemical_formula_sum '[H40 Pb2 C16 I8 N4]'
_cell_volume [937.6994]
_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 0.1450 0.5448 0.1390 1.0
H H1 4 0.2012 0.6637 0.0549 1.0
H H2 4 0.2216 0.0719 0.4383 1.0
H H3 4 0.2531 0.6050 0.2038 1.0
H H4 4 0.2773 0.1355 0.5989 1.0
H H5 4 0.3672 0.5991 0.9196 1.0
H H6 4 0.3890 0.1529 0.3215 1.0
H H7 4 0.4187 0.6550 0.1817 1.0
H H8 4 0.4475 0.2077 0.4838 1.0
H H9 4 0.4654 0.0151 0.7094 1.0
Pb Pb10 2 0.0000 0.0000 0.0000 1.0
C C11 4 0.2676 0.0434 0.5333 1.0
C C12 4 0.3794 0.5123 0.9935 1.0
C C13 4 0.4366 0.1194 0.4133 1.0
C C14 4 0.4542 0.5685 0.1333 1.0
I I15 4 0.0003 0.1898 0.6909 1.0
I I16 4 0.2631 0.5254 0.5230 1.0
N N17 4 0.2111 0.5797 0.1159 1.0
]
|
[0.292,0.459,0.551,0.278,0.359,0.543,0.453,0.551,0.593,0.543,0.341,0.313,0.581,0.753,0.846,0.996,0.476,0.569,0.593,0.663,1.0,0.889,0.691,0.677,0.636,0.62,0.619,0.603,0.543,0.508,0.498,0.484,0.479,0.475,0.472,0.463,0.46,0.456,0.453,0.451]
|
COD
|
2206071
|
C4H8N6O2
|
data_[H32C16N24O8]
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 [3.9570]
_cell_length_b [15.7980]
_cell_length_c [11.8518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C2N3O]
_chemical_formula_sum '[H32 C16 N24 O8]'
_cell_volume [714.5884]
_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 0.0135 0.6006 0.1062 1.0
H H1 4 0.1278 0.5831 0.7485 1.0
H H2 4 0.2210 0.5906 0.4634 1.0
H H3 4 0.3569 0.1781 0.1785 1.0
H H4 4 0.3884 0.0972 0.5711 1.0
H H5 4 0.4226 0.6022 0.2792 1.0
H H6 4 0.4377 0.1707 0.6526 1.0
H H7 4 0.4763 0.5866 0.5808 1.0
C C8 4 0.0432 0.5308 0.7645 1.0
C C9 4 0.0856 0.1896 0.5106 1.0
C C10 4 0.2447 0.6930 0.5498 1.0
C C11 4 0.3262 0.6939 0.1724 1.0
N N12 4 0.0004 0.2329 0.0353 1.0
N N13 4 0.0723 0.6511 0.0920 1.0
N N14 4 0.3231 0.6142 0.5289 1.0
N N15 4 0.3327 0.1476 0.5870 1.0
N N16 4 0.4132 0.7270 0.6542 1.0
N N17 4 0.4819 0.6534 0.2688 1.0
O O18 4 0.1875 0.0002 0.3616 1.0
O O19 4 0.2005 0.0006 0.8140 1.0
]
|
[0.322,0.34,0.53,0.314,0.258,0.213,0.32,0.452,0.521,0.326,0.745,0.511,0.421,0.684,0.527,0.713,0.53,0.666,0.629,0.664,1.0,0.425,0.298,0.226,0.221,0.207,0.121,0.119,0.116,0.114,0.113,0.107,0.107,0.105,0.101,0.099,0.098,0.096,0.093,0.09]
|
COD
|
3500103
|
C8H9BrO2
|
data_[H36C32Br4O8]
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 [Pnma]
_cell_length_a [11.9181]
_cell_length_b [13.3547]
_cell_length_c [5.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H9C8BrO2]
_chemical_formula_sum '[H36 C32 Br4 O8]'
_cell_volume [815.8837]
_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 0.0508 0.5935 0.9060 1.0
H H1 8 0.1400 0.0906 0.3720 1.0
H H2 8 0.1797 0.5038 0.4960 1.0
H H3 8 0.2402 0.0928 0.5740 1.0
H H4 4 0.1430 0.2500 0.5860 1.0
C C5 8 0.0246 0.6587 0.9813 1.0
C C6 8 0.0558 0.1601 0.8202 1.0
C C7 8 0.1691 0.0621 0.5303 1.0
C C8 4 0.0626 0.7500 0.8878 1.0
C C9 4 0.0968 0.2500 0.7177 1.0
Br Br10 4 0.1743 0.7500 0.6216 1.0
O O11 8 0.0897 0.0677 0.7385 1.0
]
|
[0.568,0.956,0.664,0.86,0.653,0.627,0.766,0.451,0.502,0.525,0.821,0.666,0.57,0.912,0.394,0.908,0.483,0.847,0.795,0.701,1.0,0.924,0.92,0.92,0.843,0.798,0.784,0.773,0.711,0.613,0.599,0.591,0.572,0.57,0.532,0.521,0.517,0.497,0.495,0.491]
|
COD
|
2109036
|
C2H8NO5P
|
data_[P4H32C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8890]
_cell_length_b [8.5118]
_cell_length_c [9.3265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO5]
_chemical_formula_sum '[P4 H32 C8 N4 O20]'
_cell_volume [537.4120]
_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
[
P P0 4 0.2340 0.1911 0.4772 1.0
H H1 4 0.0180 0.0424 0.4672 0.5
H H2 4 0.0688 0.6751 0.2870 1.0
H H3 4 0.1499 0.0065 0.1299 1.0
H H4 4 0.2190 0.7403 0.9107 1.0
H H5 4 0.2482 0.1920 0.3746 1.0
H H6 4 0.3067 0.5019 0.3821 1.0
H H7 4 0.3324 0.5341 0.2337 1.0
H H8 4 0.4322 0.0258 0.4977 0.5
H H9 4 0.4634 0.6064 0.3560 1.0
C C10 4 0.2050 0.7098 0.3158 1.0
C C11 4 0.2560 0.6754 0.7046 1.0
N N12 4 0.3400 0.5746 0.3226 1.0
O O13 4 0.0270 0.1371 0.4834 1.0
O O14 4 0.1230 0.5573 0.6892 1.0
O O15 4 0.2760 0.1444 0.0372 1.0
O O16 4 0.3806 0.0741 0.5569 1.0
O O17 4 0.3872 0.6887 0.6413 1.0
]
|
[0.315,0.46,0.601,0.603,0.404,0.957,0.461,0.502,0.292,0.285,0.575,0.8,0.942,0.536,0.763,0.602,0.232,0.754,0.974,0.59,1.0,0.601,0.414,0.368,0.341,0.262,0.245,0.237,0.227,0.212,0.187,0.183,0.159,0.159,0.158,0.153,0.144,0.144,0.131,0.112]
|
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