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
|
2211151
|
C7H6Cl2N2O2
|
data_[H24C28N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.7990]
_cell_length_b [4.8292]
_cell_length_c [13.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H6C7N2(ClO)2]
_chemical_formula_sum '[H24 C28 N8 Cl8 O8]'
_cell_volume [854.3267]
_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 0.0180 0.4290 0.3920 1.0
H H1 4 0.1170 0.0790 0.1590 1.0
H H2 4 0.1380 0.2820 0.7820 1.0
H H3 4 0.1678 0.3850 0.5290 1.0
H H4 4 0.2310 0.2900 0.7540 1.0
H H5 4 0.4410 0.2870 0.4770 1.0
C C6 4 0.0596 0.0444 0.3911 1.0
C C7 4 0.1685 0.1134 0.4146 1.0
C C8 4 0.2073 0.3064 0.4919 1.0
C C9 4 0.2302 0.0194 0.8586 1.0
C C10 4 0.3079 0.3721 0.5137 1.0
C C11 4 0.3311 0.0546 0.3839 1.0
C C12 4 0.3706 0.2472 0.4599 1.0
N N13 4 0.0003 0.2569 0.1107 1.0
N N14 4 0.1915 0.1995 0.7763 1.0
Cl Cl15 4 0.3564 0.3871 0.1105 1.0
Cl Cl16 4 0.4105 0.1057 0.8179 1.0
O O17 4 0.0261 0.1934 0.8712 1.0
O O18 4 0.1030 0.2217 0.1280 1.0
]
|
[0.274,0.515,0.296,0.251,0.713,0.635,0.325,0.325,0.487,0.077,0.714,0.496,0.648,0.361,0.454,0.274,0.962,0.881,0.562,0.493,1.0,0.916,0.817,0.715,0.617,0.499,0.472,0.456,0.437,0.347,0.341,0.335,0.324,0.32,0.308,0.305,0.274,0.267,0.267,0.256]
|
COD
|
2206331
|
C5H7N3O3
|
data_[H28C20N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1920]
_cell_length_b [6.9960]
_cell_length_c [10.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C5(NO)3]
_chemical_formula_sum '[H28 C20 N12 O12]'
_cell_volume [697.5761]
_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 0.0165 0.5849 0.7121 1.0
H H1 4 0.0636 0.1926 0.9729 1.0
H H2 4 0.1308 0.5075 0.1424 1.0
H H3 4 0.3079 0.2132 0.0206 1.0
H H4 4 0.3767 0.0091 0.6810 1.0
H H5 4 0.4230 0.6040 0.6748 1.0
H H6 4 0.4499 0.6930 0.5489 1.0
C C7 4 0.1283 0.1567 0.9147 1.0
C C8 4 0.1686 0.0379 0.7182 1.0
C C9 4 0.2739 0.1707 0.9430 1.0
C C10 4 0.3151 0.0488 0.7407 1.0
C C11 4 0.3742 0.1204 0.8545 1.0
N N12 4 0.0761 0.0921 0.8042 1.0
N N13 4 0.2486 0.6147 0.8673 1.0
N N14 4 0.4828 0.6373 0.6212 1.0
O O15 4 0.1469 0.6512 0.9330 1.0
O O16 4 0.2215 0.5591 0.7577 1.0
O O17 4 0.3783 0.6301 0.9064 1.0
]
|
[0.239,0.278,0.394,0.291,0.278,0.436,0.361,0.536,0.56,0.548,0.416,0.468,0.601,0.637,0.76,0.409,0.508,0.592,0.508,0.599,1.0,0.336,0.331,0.302,0.275,0.208,0.163,0.148,0.145,0.126,0.124,0.116,0.112,0.112,0.089,0.087,0.087,0.086,0.085,0.083]
|
COD
|
2212834
|
C38H24CoN10
|
data_[Co2H48C76N20]
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
]
_symmetry_space_group_name_H-M [P4_22_12]
_cell_length_a [9.7150]
_cell_length_b [9.7150]
_cell_length_c [17.1540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [94]
_chemical_formula_structural [CoH24(C19N5)2]
_chemical_formula_sum '[Co2 H48 C76 N20]'
_cell_volume [1619.0155]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.0000 0.3659 0.3111 1.0
H H2 8 0.0087 0.5567 0.1427 0.5
H H3 8 0.0275 0.6675 0.8861 1.0
H H4 8 0.0299 0.2375 0.7212 1.0
H H5 8 0.0358 0.1530 0.2568 1.0
H H6 8 0.0565 0.7219 0.5769 1.0
H H7 4 0.0836 0.9164 0.5000 1.0
C C8 8 0.0046 0.2622 0.0874 1.0
C C9 8 0.0833 0.3214 0.3199 1.0
C C10 8 0.1046 0.1914 0.2876 1.0
C C11 8 0.1141 0.6820 0.8645 1.0
C C12 8 0.1174 0.2245 0.7004 1.0
C C13 8 0.1341 0.2621 0.0440 1.0
C C14 8 0.1342 0.7331 0.5459 1.0
C C15 8 0.1757 0.6820 0.1555 1.0
C C16 8 0.1868 0.8067 0.8756 1.0
C C17 4 0.1513 0.8487 0.5000 1.0
N N18 8 0.0468 0.6342 0.1317 1.0
N N19 8 0.0780 0.8505 0.0818 1.0
N N20 4 0.1517 0.1517 0.0000 1.0
]
|
[0.224,0.116,0.272,0.369,0.369,0.115,0.505,0.184,0.437,0.325,0.325,0.462,0.2,0.203,0.559,0.559,0.52,0.456,0.52,0.347,1.0,0.323,0.253,0.228,0.227,0.166,0.15,0.143,0.135,0.135,0.133,0.128,0.119,0.119,0.106,0.106,0.098,0.095,0.095,0.092]
|
COD
|
2243131
|
C2H10O8S2
|
data_[H20C4S4O16]
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 [5.8050]
_cell_length_b [8.3566]
_cell_length_c [10.0516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5CSO4]
_chemical_formula_sum '[H20 C4 S4 O16]'
_cell_volume [422.4272]
_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 0.0440 0.1070 0.9040 1.0
H H1 4 0.2050 0.1110 0.6170 1.0
H H2 4 0.2710 0.0240 0.0410 1.0
H H3 4 0.4470 0.2050 0.6500 1.0
H H4 4 0.4650 0.5090 0.1430 1.0
C C5 4 0.0915 0.0116 0.9668 1.0
S S6 4 0.0667 0.6498 0.3447 1.0
O O7 4 0.1325 0.7045 0.9355 1.0
O O8 4 0.2104 0.1507 0.2806 1.0
O O9 4 0.2546 0.6158 0.2924 1.0
O O10 4 0.3779 0.0974 0.6071 1.0
]
|
[0.557,0.481,0.419,0.432,0.798,0.736,0.536,0.382,0.501,0.343,0.449,0.469,0.767,0.415,0.539,0.638,0.854,0.244,0.709,0.791,1.0,0.525,0.444,0.42,0.416,0.412,0.404,0.375,0.364,0.344,0.341,0.317,0.312,0.303,0.3,0.292,0.268,0.266,0.265,0.264]
|
COD
|
2230757
|
C11H17Br
|
data_[H68C44Br4]
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 [C2/m]
_cell_length_a [10.7250]
_cell_length_b [7.0066]
_cell_length_c [13.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H17C11Br]
_chemical_formula_sum '[H68 C44 Br4]'
_cell_volume [989.1938]
_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 0.0068 0.1144 0.8379 1.0
H H1 8 0.0483 0.2943 0.3279 1.0
H H2 8 0.0834 0.1794 0.4332 1.0
H H3 8 0.1329 0.1141 0.0435 1.0
H H4 8 0.1682 0.3176 0.7640 1.0
H H5 8 0.1988 0.2942 0.2077 1.0
H H6 8 0.2258 0.2052 0.6122 1.0
H H7 4 0.0660 0.0000 0.6870 1.0
H H8 4 0.1122 0.5000 0.5979 1.0
H H9 4 0.2092 0.5000 0.5216 1.0
C C10 8 0.0907 0.1784 0.3610 1.0
C C11 8 0.2316 0.1783 0.3537 1.0
C C12 8 0.2411 0.1789 0.2414 1.0
C C13 4 0.0259 0.0000 0.3084 1.0
C C14 4 0.0362 0.0000 0.1963 1.0
C C15 4 0.1776 0.0000 0.1880 1.0
C C16 4 0.1790 0.0000 0.0752 1.0
C C17 4 0.2034 0.5000 0.5941 1.0
Br Br18 4 0.1474 0.5000 0.9533 1.0
]
|
[0.187,0.546,0.748,0.477,0.34,0.544,0.215,0.225,0.262,0.496,0.341,0.709,0.704,0.478,0.357,0.341,0.537,0.628,0.486,0.433,1.0,0.907,0.797,0.758,0.758,0.717,0.667,0.631,0.612,0.602,0.584,0.524,0.52,0.457,0.451,0.424,0.399,0.392,0.39,0.386]
|
COD
|
2011638
|
C10H8Br2N2Pb
|
data_[H16Pb2C20Br4N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2820]
_cell_length_b [12.4070]
_cell_length_c [4.2191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H8PbC10(BrN)2]
_chemical_formula_sum '[H16 Pb2 C20 Br4 N4]'
_cell_volume [639.9043]
_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 8 0.1403 0.2664 0.3195 1.0
H H1 8 0.1462 0.0845 0.3290 1.0
Pb Pb2 2 0.0000 0.5000 0.5000 1.0
C C3 8 0.0827 0.2290 0.3960 1.0
C C4 8 0.0859 0.1196 0.3970 1.0
C C5 4 0.0000 0.0590 0.5000 1.0
Br Br6 4 0.1749 0.5000 0.0508 1.0
N N7 4 0.0000 0.2857 0.5000 1.0
]
|
[0.501,0.745,0.461,0.226,0.485,0.432,0.725,0.883,0.958,0.653,0.782,0.813,0.57,0.332,0.324,0.521,0.478,0.663,0.712,0.525,1.0,0.647,0.635,0.487,0.419,0.4,0.391,0.383,0.381,0.38,0.373,0.366,0.354,0.351,0.304,0.288,0.285,0.282,0.28,0.279]
|
COD
|
2018689
|
C8H11NO
|
data_[H44C32N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7710]
_cell_length_b [14.5605]
_cell_length_c [11.4070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C8NO]
_chemical_formula_sum '[H44 C32 N4 O4]'
_cell_volume [791.9529]
_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 0.0565 0.0446 0.2976 1.0
H H1 4 0.1015 0.1846 0.7061 1.0
H H2 4 0.1554 0.5890 0.6465 1.0
H H3 4 0.2269 0.5595 0.5187 1.0
H H4 4 0.2287 0.7006 0.2680 1.0
H H5 4 0.2970 0.1164 0.2813 1.0
H H6 4 0.2997 0.0896 0.5703 1.0
H H7 4 0.3366 0.0367 0.3729 1.0
H H8 4 0.4168 0.1677 0.9835 1.0
H H9 4 0.4415 0.5405 0.6231 1.0
H H10 4 0.4776 0.1958 0.8541 1.0
C C11 4 0.0459 0.1887 0.6273 1.0
C C12 4 0.0822 0.1384 0.4298 1.0
C C13 4 0.1544 0.7488 0.4084 1.0
C C14 4 0.1641 0.1322 0.5464 1.0
C C15 4 0.2040 0.0786 0.3370 1.0
C C16 4 0.2296 0.7443 0.5283 1.0
C C17 4 0.3030 0.5826 0.5920 1.0
C C18 4 0.4364 0.6744 0.5726 1.0
N N19 4 0.1123 0.7002 0.1055 1.0
O O20 4 0.2846 0.6912 0.3357 1.0
]
|
[0.173,0.335,0.274,0.343,0.34,0.271,0.135,0.227,0.237,0.487,0.207,0.294,0.283,0.344,0.285,0.479,0.343,0.502,0.55,0.601,1.0,0.794,0.526,0.448,0.423,0.396,0.354,0.333,0.321,0.313,0.274,0.256,0.209,0.158,0.152,0.134,0.109,0.106,0.105,0.104]
|
COD
|
2227822
|
C5H4CaN2O5
|
data_[Ca4H16C20N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [6.4752]
_cell_length_b [9.7627]
_cell_length_c [11.3594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH4C5N2O5]
_chemical_formula_sum '[Ca4 H16 C20 N8 O20]'
_cell_volume [671.7634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0900 0.5530 0.1736 1.0
H H1 4 0.2286 0.1687 0.9414 1.0
H H2 4 0.3735 0.0845 0.4972 1.0
H H3 4 0.3983 0.1114 0.3836 1.0
H H4 4 0.4143 0.0911 0.1490 1.0
C C5 4 0.0955 0.7288 0.9100 1.0
C C6 4 0.1942 0.6401 0.4718 1.0
C C7 4 0.2375 0.0784 0.9687 1.0
C C8 4 0.3201 0.6010 0.5931 1.0
C C9 4 0.4439 0.6727 0.7131 1.0
N N10 4 0.1465 0.5262 0.3947 1.0
N N11 4 0.3435 0.0386 0.0871 1.0
O O12 4 0.0345 0.7231 0.7928 1.0
O O13 4 0.0694 0.6309 0.9767 1.0
O O14 4 0.3047 0.1008 0.4197 1.0
O O15 4 0.4125 0.6996 0.2176 1.0
O O16 4 0.4235 0.1027 0.7010 1.0
]
|
[0.314,0.323,0.351,0.452,0.562,0.69,0.509,0.484,0.465,0.297,0.453,0.51,0.817,0.366,0.47,0.484,0.558,0.488,0.288,0.463,1.0,0.719,0.534,0.443,0.399,0.38,0.364,0.342,0.331,0.298,0.28,0.268,0.255,0.254,0.253,0.252,0.243,0.243,0.233,0.23]
|
COD
|
2017287
|
C4H12CoO9
|
data_[Co4H48C16O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.2561]
_cell_length_b [13.1450]
_cell_length_c [13.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH12C4O9]
_chemical_formula_sum '[Co4 H48 C16 O36]'
_cell_volume [916.5966]
_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 0.0214 0.2500 1.0
H H1 8 0.0430 0.3007 0.0348 1.0
H H2 8 0.0690 0.4426 0.8429 1.0
H H3 8 0.0820 0.3344 0.2216 1.0
H H4 8 0.1560 0.1293 0.3995 1.0
H H5 8 0.1720 0.1854 0.3186 1.0
H H6 8 0.2110 0.4818 0.3814 1.0
C C7 8 0.0975 0.1348 0.9260 1.0
C C8 8 0.2149 0.2896 0.0268 1.0
O O9 8 0.1118 0.1205 0.5376 1.0
O O10 8 0.1672 0.0894 0.8484 1.0
O O11 8 0.2047 0.4717 0.8429 1.0
O O12 8 0.2093 0.1309 0.3416 1.0
O O13 4 0.0000 0.2987 0.2500 1.0
]
|
[0.535,0.446,0.595,0.45,0.203,0.516,0.789,0.337,0.752,0.476,0.875,0.895,0.63,0.705,0.618,0.841,0.995,0.803,0.642,0.652,1.0,0.901,0.805,0.547,0.493,0.454,0.42,0.336,0.329,0.323,0.312,0.312,0.296,0.291,0.285,0.245,0.244,0.241,0.239,0.224]
|
COD
|
2202921
|
C7H10O5
|
data_[H40C28O20]
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 [6.5888]
_cell_length_b [7.4342]
_cell_length_c [15.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C7O5]
_chemical_formula_sum '[H40 C28 O20]'
_cell_volume [749.5785]
_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 0.0012 0.5302 0.6894 1.0
H H1 4 0.0139 0.2017 0.7509 1.0
H H2 4 0.0173 0.0185 0.9705 1.0
H H3 4 0.0180 0.3390 0.2082 1.0
H H4 4 0.0390 0.0140 0.1925 1.0
H H5 4 0.0710 0.5700 0.1096 1.0
H H6 4 0.1180 0.8390 0.4698 1.0
H H7 4 0.1690 0.8390 0.6687 1.0
H H8 4 0.1886 0.9540 0.0355 1.0
H H9 4 0.2070 0.4290 0.8692 1.0
C C10 4 0.0270 0.1583 0.8104 1.0
C C11 4 0.0643 0.0373 0.3728 1.0
C C12 4 0.0925 0.9124 0.2941 1.0
C C13 4 0.1534 0.9693 0.9744 1.0
C C14 4 0.1678 0.7948 0.9264 1.0
C C15 4 0.1946 0.9086 0.4287 1.0
C C16 4 0.2408 0.1914 0.8429 1.0
O O17 4 0.0636 0.6625 0.9340 1.0
O O18 4 0.1149 0.7488 0.6349 1.0
O O19 4 0.1442 0.9828 0.2115 1.0
O O20 4 0.1805 0.2021 0.3672 1.0
O O21 4 0.2190 0.6203 0.3431 1.0
]
|
[0.197,0.258,0.235,0.2,0.373,0.359,0.313,0.329,0.556,0.436,0.423,0.328,0.351,0.336,0.483,0.422,0.383,0.442,0.461,0.245,1.0,0.542,0.533,0.519,0.393,0.32,0.312,0.292,0.254,0.253,0.245,0.244,0.204,0.202,0.179,0.169,0.16,0.143,0.143,0.142]
|
COD
|
2006202
|
Mo8O14Sm
|
data_[Sm4Mo32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [9.1930]
_cell_length_b [9.9973]
_cell_length_c [11.1516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Sm(Mo4O7)2]
_chemical_formula_sum '[Sm4 Mo32 O56]'
_cell_volume [1024.8898]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5022 1.0
Mo Mo1 8 0.1203 0.4254 0.3373 1.0
Mo Mo2 8 0.1204 0.1610 0.9605 1.0
Mo Mo3 8 0.1241 0.4153 0.5805 1.0
Mo Mo4 8 0.1251 0.1641 0.1933 1.0
O O5 8 0.0111 0.2358 0.5749 1.0
O O6 8 0.0123 0.2528 0.3325 1.0
O O7 8 0.2328 0.0740 0.5754 1.0
O O8 8 0.2335 0.3443 0.9558 1.0
O O9 8 0.2405 0.3290 0.2020 1.0
O O10 8 0.2463 0.0809 0.3309 1.0
O O11 4 0.0000 0.0000 0.2268 1.0
O O12 4 0.0000 0.0000 0.7099 1.0
]
|
[0.997,0.935,0.689,0.732,0.846,0.453,0.734,0.8,0.931,0.642,0.982,0.543,0.453,0.794,0.542,0.724,0.576,0.516,0.453,0.381,1.0,0.69,0.548,0.521,0.428,0.321,0.318,0.312,0.309,0.308,0.301,0.24,0.239,0.232,0.206,0.202,0.196,0.195,0.189,0.168]
|
COD
|
2217066
|
C10H16N6O6
|
data_[H32C20N12O12]
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 [7.7880]
_cell_length_b [10.4820]
_cell_length_c [9.8433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5(NO)3]
_chemical_formula_sum '[H32 C20 N12 O12]'
_cell_volume [715.2351]
_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 0.0306 0.0016 0.2385 1.0
H H1 4 0.0835 0.1207 0.0030 1.0
H H2 4 0.0844 0.6223 0.3512 1.0
H H3 4 0.1727 0.1736 0.6778 1.0
H H4 4 0.2021 0.0014 0.0941 1.0
H H5 4 0.3128 0.0546 0.4872 1.0
H H6 4 0.4508 0.1004 0.9098 1.0
H H7 4 0.4745 0.7281 0.9075 1.0
C C8 4 0.0388 0.0788 0.1874 1.0
C C9 4 0.0779 0.0437 0.0556 1.0
C C10 4 0.2356 0.2186 0.7687 1.0
C C11 4 0.3122 0.1310 0.4390 1.0
C C12 4 0.3880 0.1784 0.8959 1.0
N N13 4 0.1902 0.1615 0.2978 1.0
N N14 4 0.2686 0.6558 0.1513 1.0
N N15 4 0.4332 0.2263 0.5009 1.0
O O16 4 0.1557 0.6347 0.0178 1.0
O O17 4 0.2575 0.7415 0.7115 1.0
O O18 4 0.3943 0.5776 0.2260 1.0
]
|
[0.33,0.271,0.271,0.425,0.244,0.219,0.225,0.414,0.38,0.343,0.353,0.332,0.332,0.481,0.317,0.237,0.775,0.468,0.651,0.289,1.0,0.429,0.407,0.365,0.343,0.294,0.253,0.225,0.211,0.202,0.198,0.168,0.167,0.152,0.138,0.126,0.106,0.096,0.092,0.084]
|
COD
|
2240074
|
C5H11NO2S
|
data_[H88C40S8N8O16]
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 [31.3096]
_cell_length_b [4.6915]
_cell_length_c [9.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C5SNO2]
_chemical_formula_sum '[H88 C40 S8 N8 O16]'
_cell_volume [1450.4011]
_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 0.0136 0.2373 0.6344 1.0
H H1 8 0.0403 0.0388 0.0924 1.0
H H2 8 0.0629 0.2084 0.6798 1.0
H H3 8 0.1048 0.0281 0.9116 1.0
H H4 8 0.1111 0.2962 0.2259 1.0
H H5 8 0.1269 0.2027 0.5106 1.0
H H6 8 0.1336 0.4768 0.8247 1.0
H H7 8 0.1706 0.0103 0.7425 1.0
H H8 8 0.1946 0.0640 0.4576 1.0
H H9 8 0.2001 0.3780 0.4381 1.0
H H10 8 0.2290 0.1680 0.3710 1.0
C C11 8 0.0417 0.1674 0.6076 1.0
C C12 8 0.1086 0.1786 0.4282 1.0
C C13 8 0.1302 0.3169 0.3066 1.0
C C14 8 0.1741 0.1913 0.2738 1.0
C C15 8 0.1944 0.3699 0.1615 1.0
S S16 8 0.0571 0.3432 0.4536 1.0
N N17 8 0.2027 0.2000 0.3956 1.0
O O18 8 0.1860 0.2975 0.0407 1.0
O O19 8 0.2159 0.4190 0.6975 1.0
]
|
[0.324,0.515,0.469,0.804,0.696,0.89,0.199,0.235,0.372,0.632,0.744,0.77,0.512,0.768,0.84,0.414,0.688,0.986,0.925,0.93,1.0,0.789,0.576,0.504,0.455,0.412,0.363,0.308,0.299,0.295,0.256,0.254,0.251,0.234,0.223,0.215,0.206,0.182,0.176,0.175]
|
COD
|
2013926
|
C2H10As2N2O4
|
data_[As8H40C8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1914]
_cell_length_b [4.6647]
_cell_length_c [12.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsH5CNO2]
_chemical_formula_sum '[As8 H40 C8 N8 O16]'
_cell_volume [794.8925]
_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
[
As As0 8 0.1692 0.0172 0.1563 1.0
H H1 8 0.0312 0.3305 0.1936 1.0
H H2 8 0.0312 0.3325 0.6936 1.0
H H3 8 0.1472 0.3442 0.4368 1.0
H H4 8 0.1478 0.3443 0.9361 1.0
H H5 8 0.1862 0.4968 0.3841 1.0
C C6 8 0.0394 0.4990 0.2452 1.0
N N7 8 0.1401 0.4989 0.3898 1.0
O O8 8 0.1631 0.0011 0.5174 1.0
O O9 8 0.2030 0.3904 0.2027 1.0
]
|
[0.987,0.217,0.657,0.528,0.457,0.332,0.481,0.455,0.689,0.953,0.955,0.654,0.21,0.451,0.455,0.722,0.528,0.769,0.713,0.457,1.0,0.857,0.831,0.687,0.686,0.601,0.482,0.44,0.389,0.38,0.367,0.359,0.32,0.311,0.301,0.256,0.255,0.231,0.223,0.218]
|
COD
|
2220492
|
C14H22O4
|
data_[H88C56O16]
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 [Pbca]
_cell_length_a [8.8030]
_cell_length_b [15.3660]
_cell_length_c [9.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C7O2]
_chemical_formula_sum '[H88 C56 O16]'
_cell_volume [1344.4177]
_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 0.0053 0.2419 0.4502 1.0
H H1 8 0.0438 0.7010 0.8344 1.0
H H2 8 0.0694 0.1471 0.4369 1.0
H H3 8 0.0910 0.0982 0.8452 1.0
H H4 8 0.1223 0.6333 0.2488 1.0
H H5 8 0.1281 0.5180 0.0712 1.0
H H6 8 0.1380 0.5454 0.9196 1.0
H H7 8 0.1598 0.5572 0.6600 1.0
H H8 8 0.2039 0.1342 0.2147 1.0
H H9 8 0.2167 0.2269 0.7000 1.0
H H10 8 0.2354 0.6842 0.9955 1.0
C C11 8 0.0044 0.6829 0.0163 1.0
C C12 8 0.0552 0.0585 0.9082 1.0
C C13 8 0.0959 0.5337 0.5949 1.0
C C14 8 0.1535 0.0252 0.0036 1.0
C C15 8 0.1629 0.6496 0.0478 1.0
C C16 8 0.1829 0.5542 0.0077 1.0
C C17 8 0.1996 0.6620 0.1953 1.0
O O18 8 0.0292 0.1821 0.6235 1.0
O O19 8 0.2079 0.7492 0.7339 1.0
]
|
[0.244,0.259,0.407,0.423,0.224,0.5,0.327,0.197,0.245,0.262,0.3,0.669,0.406,0.566,0.208,0.313,0.389,0.459,0.453,0.577,1.0,0.725,0.52,0.5,0.461,0.458,0.387,0.326,0.304,0.25,0.247,0.241,0.22,0.215,0.205,0.188,0.188,0.176,0.174,0.173]
|
COD
|
2231730
|
C7H7NO2
|
data_[H14C14N2O4]
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 [3.8788]
_cell_length_b [13.6340]
_cell_length_c [6.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7C7NO2]
_chemical_formula_sum '[H14 C14 N2 O4]'
_cell_volume [323.0740]
_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 0.0207 0.1796 0.9060 1.0
H H1 2 0.0573 0.8629 0.9651 1.0
H H2 2 0.2546 0.8431 0.4526 1.0
H H3 2 0.2823 0.4902 0.6394 1.0
H H4 2 0.3920 0.2911 0.5908 1.0
H H5 2 0.4360 0.3578 0.3838 1.0
H H6 2 0.4753 0.6202 0.4366 1.0
C C7 2 0.0216 0.9918 0.9633 1.0
C C8 2 0.0802 0.6670 0.9593 1.0
C C9 2 0.1119 0.5709 0.8942 1.0
C C10 2 0.2600 0.5539 0.6920 1.0
C C11 2 0.3345 0.7257 0.6479 1.0
C C12 2 0.3724 0.6311 0.5713 1.0
C C13 2 0.4505 0.8121 0.5202 1.0
N N14 2 0.1857 0.7431 0.8408 1.0
O O15 2 0.0195 0.4044 0.9514 1.0
O O16 2 0.1535 0.0070 0.7911 1.0
]
|
[0.265,0.304,0.542,0.176,0.255,0.418,0.692,0.731,0.333,0.554,0.678,0.873,0.072,0.144,0.745,0.5,0.271,0.374,0.265,0.526,1.0,0.12,0.106,0.079,0.064,0.062,0.058,0.049,0.047,0.04,0.037,0.036,0.035,0.034,0.028,0.027,0.025,0.025,0.024,0.024]
|
COD
|
2104462
|
BaF4Mn
|
data_[Ba4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2187]
_cell_length_b [15.0985]
_cell_length_c [6.0007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMnF4]
_chemical_formula_sum '[Ba4 Mn4 F16]'
_cell_volume [382.2244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1558 0.9541 1.0
Mn Mn1 4 0.0000 0.4159 -0.0000 1.0
F F2 4 0.0000 0.0784 0.5190 1.0
F F3 4 0.0000 0.3009 0.1960 1.0
F F4 4 0.0000 0.3366 0.7210 1.0
F F5 4 0.0000 0.4632 0.3375 1.0
]
|
[0.598,0.662,0.632,0.495,0.535,0.535,0.349,0.294,0.816,0.816,0.922,0.868,0.934,0.96,0.745,0.864,0.632,0.745,0.881,0.937,1.0,0.994,0.944,0.941,0.907,0.897,0.888,0.886,0.885,0.871,0.864,0.856,0.848,0.836,0.809,0.808,0.8,0.799,0.783,0.765]
|
COD
|
2222874
|
C8H9IO2
|
data_[H36C32I4O8]
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 [Cmc2_1]
_cell_length_a [12.5767]
_cell_length_b [8.6788]
_cell_length_c [8.4338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H9C8IO2]
_chemical_formula_sum '[H36 C32 I4 O8]'
_cell_volume [920.5549]
_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 0.1566 0.2868 0.7160 1.0
H H1 8 0.1591 0.4261 0.4250 1.0
H H2 8 0.2087 0.2505 0.8808 1.0
H H3 8 0.2091 0.1256 0.7464 1.0
H H4 4 0.0000 0.4784 0.0163 1.0
C C5 8 0.0954 0.3870 0.3860 1.0
C C6 8 0.0962 0.2713 0.2725 1.0
C C7 8 0.2137 0.2340 0.7685 1.0
C C8 4 0.0000 0.2141 0.2165 1.0
C C9 4 0.0000 0.4436 0.4408 1.0
I I10 4 0.0000 0.0433 0.0417 1.0
O O11 8 0.1863 0.2078 0.2118 1.0
]
|
[0.328,0.568,0.797,0.621,0.621,0.549,0.549,0.49,0.476,0.533,0.533,0.896,0.301,0.301,0.939,0.939,0.616,0.616,0.736,0.558,1.0,0.914,0.84,0.818,0.806,0.745,0.744,0.728,0.678,0.66,0.655,0.655,0.644,0.635,0.579,0.571,0.57,0.556,0.513,0.508]
|
COD
|
2104270
|
PbS
|
data_[Pb0.6665S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [1.7496]
_cell_length_b [4.1448]
_cell_length_c [13.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Pb0.6665S1]
_chemical_formula_sum '[Pb0.6665 S1]'
_cell_volume [99.6172]
_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
[
Pb Pb0 1 0.0000 0.0000 0.0000 0.0555
Pb Pb1 1 0.0000 0.0000 0.0000 0.5
Pb Pb2 1 0.0000 0.0000 0.5000 0.0555
Pb Pb3 1 0.0000 0.0000 0.9212 0.0555
S S4 1 0.0000 0.0000 0.0000 0.5
S S5 1 0.0000 0.0000 0.5000 0.5
]
|
[-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
|
2011752
|
C14H16N2O6
|
data_[H32C28N4O12]
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 [16.7900]
_cell_length_b [4.9770]
_cell_length_c [8.9889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7NO3]
_chemical_formula_sum '[H32 C28 N4 O12]'
_cell_volume [751.0542]
_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 0.0227 0.5654 0.6681 1.0
H H1 4 0.0243 0.6764 0.0683 1.0
H H2 4 0.0834 0.5868 0.5378 1.0
H H3 4 0.2098 0.2084 0.8115 1.0
H H4 4 0.2350 0.5917 0.3371 1.0
H H5 4 0.3233 0.2391 0.1925 1.0
H H6 4 0.4222 0.6469 0.4186 1.0
H H7 4 0.4538 0.2156 0.1866 1.0
C C8 4 0.0563 0.6853 0.6136 1.0
C C9 4 0.1671 0.5405 0.1523 1.0
C C10 4 0.2281 0.0470 0.7622 1.0
C C11 4 0.3444 0.6035 0.1302 1.0
C C12 4 0.4245 0.5418 0.0627 1.0
C C13 4 0.4535 0.7101 0.9515 1.0
C C14 4 0.4716 0.1703 0.6122 1.0
N N15 4 0.3041 0.1007 0.6932 1.0
O O16 4 0.1130 0.6964 0.2121 1.0
O O17 4 0.1670 0.0213 0.5253 1.0
O O18 4 0.3186 0.6651 0.6351 1.0
]
|
[0.405,0.234,0.226,0.405,0.589,0.44,0.419,0.504,0.434,0.209,0.524,0.289,0.479,0.948,0.455,0.383,0.469,0.421,0.234,0.329,1.0,0.472,0.361,0.329,0.324,0.314,0.313,0.297,0.243,0.235,0.234,0.213,0.188,0.18,0.175,0.172,0.158,0.151,0.145,0.129]
|
COD
|
2213751
|
C6H4Cl3NO2S
|
data_[H16C24S4N4Cl12O8]
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
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 [7.0280]
_cell_length_b [16.0590]
_cell_length_c [10.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6SNCl3O2]
_chemical_formula_sum '[H16 C24 S4 N4 Cl12 O8]'
_cell_volume [986.9707]
_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 0.1827 0.1087 0.3933 1.0
H H1 4 0.3309 0.1988 0.5986 1.0
H H2 4 0.3859 0.5865 0.1791 1.0
H H3 4 0.4696 0.5029 0.6161 1.0
C C4 4 0.2521 0.0882 0.4923 1.0
C C5 4 0.2678 0.0029 0.5187 1.0
C C6 4 0.3401 0.1415 0.6138 1.0
C C7 4 0.3736 0.5292 0.1638 1.0
C C8 4 0.4426 0.1092 0.7590 1.0
C C9 4 0.4603 0.0237 0.7850 1.0
S S10 4 0.4515 0.6778 0.5869 1.0
N N11 4 0.1655 0.6993 0.5203 1.0
Cl Cl12 4 0.0033 0.6095 0.4539 1.0
Cl Cl13 4 0.1513 0.7420 0.6645 1.0
Cl Cl14 4 0.1520 0.5641 0.8645 1.0
O O15 4 0.4344 0.6377 0.4611 1.0
O O16 4 0.4435 0.2432 0.3619 1.0
]
|
[0.749,0.309,0.476,0.466,0.311,0.696,0.321,0.612,0.422,0.477,0.636,0.621,0.894,0.317,0.538,0.25,0.755,0.597,0.216,0.995,1.0,0.902,0.859,0.844,0.769,0.669,0.656,0.591,0.577,0.555,0.522,0.501,0.491,0.479,0.422,0.375,0.373,0.372,0.36,0.353]
|
COD
|
2234255
|
C12H10Cl2HgN4O2
|
data_[Hg2H20C24N8Cl4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.2514]
_cell_length_b [4.7113]
_cell_length_c [21.8591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [HgH10C12N4(ClO)2]
_chemical_formula_sum '[Hg2 H20 C24 N8 Cl4 O4]'
_cell_volume [726.4714]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.5000 0.0762 0.7500 1.0
H H1 4 0.0952 0.2904 0.0361 1.0
H H2 4 0.1454 0.3698 0.8815 1.0
H H3 4 0.1741 0.2946 0.3082 1.0
H H4 4 0.2789 0.2639 0.1270 1.0
H H5 4 0.4146 0.2023 0.9514 1.0
C C6 4 0.2267 0.3541 0.5355 1.0
C C7 4 0.2644 0.4401 0.8803 1.0
C C8 4 0.2825 0.3584 0.3365 1.0
C C9 4 0.3958 0.3402 0.1251 1.0
C C10 4 0.4013 0.4593 0.5793 1.0
C C11 4 0.4239 0.3429 0.9224 1.0
N N12 4 0.0834 0.4588 0.0205 1.0
N N13 4 0.4508 0.2512 0.3333 1.0
Cl Cl14 4 0.1820 0.1749 0.7037 1.0
O O15 4 0.2116 0.1092 0.5152 1.0
]
|
[0.351,0.514,0.52,0.321,0.353,0.653,0.242,0.229,0.172,0.209,0.732,0.684,0.615,0.661,0.185,0.684,0.435,0.272,0.46,0.466,1.0,0.665,0.572,0.526,0.506,0.5,0.458,0.449,0.437,0.422,0.404,0.395,0.393,0.383,0.381,0.379,0.364,0.316,0.314,0.304]
|
COD
|
2217013
|
C7H11N5S3Zn
|
data_[Zn4H44C28S12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.8975]
_cell_length_b [11.0467]
_cell_length_c [7.3097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH11C7S3N5]
_chemical_formula_sum '[Zn4 H44 C28 S12 N20]'
_cell_volume [1364.4404]
_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 0.0267 0.2500 0.9107 1.0
H H1 8 0.0697 0.0702 0.2063 1.0
H H2 8 0.0956 0.1412 0.3822 1.0
H H3 8 0.1833 0.1323 0.0534 1.0
H H4 8 0.2079 0.0682 0.2366 1.0
H H5 4 0.0077 0.2500 0.2430 1.0
H H6 4 0.2271 0.7500 0.6964 1.0
H H7 4 0.2285 0.2500 0.3670 1.0
C C8 8 0.0871 0.0210 0.7200 1.0
C C9 8 0.0968 0.1421 0.2496 1.0
C C10 8 0.1817 0.1387 0.1857 1.0
C C11 4 0.1538 0.7500 0.1416 1.0
S S12 8 0.1092 0.5964 0.5942 1.0
S S13 4 0.2479 0.7500 0.1884 1.0
N N14 8 0.0695 0.1044 0.8015 1.0
N N15 4 0.0549 0.2500 0.1831 1.0
N N16 4 0.0875 0.7500 0.1112 1.0
N N17 4 0.2239 0.2500 0.2443 1.0
]
|
[0.178,0.586,0.878,0.675,0.55,0.231,0.322,0.199,0.872,0.275,0.557,0.116,0.71,0.39,0.178,0.779,0.331,0.414,0.424,0.882,1.0,0.876,0.73,0.711,0.703,0.655,0.652,0.512,0.481,0.466,0.45,0.449,0.435,0.416,0.388,0.307,0.292,0.289,0.26,0.26]
|
COD
|
4336057
|
C6H6CrN4S2
|
data_[Cr4H24C24S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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_12_12_1]
_cell_length_a [9.0897]
_cell_length_b [9.1669]
_cell_length_c [12.6894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CrH6C6(SN2)2]
_chemical_formula_sum '[Cr4 H24 C24 S8 N16]'
_cell_volume [1057.3259]
_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
[
Cr Cr0 4 0.0914 0.1561 0.6265 1.0
H H1 4 0.0480 0.6470 0.4140 1.0
H H2 4 0.0740 0.5960 0.3056 1.0
H H3 4 0.1100 0.3750 0.1500 1.0
H H4 4 0.1221 0.5060 0.3960 1.0
H H5 4 0.1960 0.3360 0.0600 1.0
H H6 4 0.2400 0.6840 0.6640 1.0
C C7 4 0.0496 0.3430 0.8650 1.0
C C8 4 0.0527 0.5681 0.3720 1.0
C C9 4 0.0884 0.9945 0.1273 1.0
C C10 4 0.1996 0.3721 0.1240 1.0
C C11 4 0.2250 0.7996 0.8855 1.0
C C12 4 0.2410 0.4813 0.6198 1.0
S S13 4 0.1003 0.1549 0.3986 1.0
S S14 4 0.1220 0.1780 0.8654 1.0
N N15 4 0.0003 0.9572 0.6335 1.0
N N16 4 0.1116 0.7530 0.8671 1.0
N N17 4 0.1942 0.3660 0.6167 1.0
N N18 4 0.1995 0.9367 0.1270 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
|
2218391
|
C6H12N2S4
|
data_[H24C12S8N4]
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/m]
_cell_length_a [10.6830]
_cell_length_b [7.1930]
_cell_length_c [8.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H6C3S2N]
_chemical_formula_sum '[H24 C12 S8 N4]'
_cell_volume [565.5194]
_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 0.1852 0.3910 0.4893 1.0
H H1 8 0.2052 0.3910 0.9176 1.0
H H2 4 0.0426 0.5000 0.3860 1.0
H H3 4 0.2109 0.0000 0.1650 1.0
C C4 4 0.1414 0.5000 0.4188 1.0
C C5 4 0.1530 0.0000 0.6951 1.0
C C6 4 0.2394 0.0000 0.0710 1.0
S S7 4 0.0836 0.0000 0.8504 1.0
S S8 4 0.1625 0.5000 0.2166 1.0
N N9 4 0.0725 0.0000 0.5218 1.0
]
|
[0.347,0.188,0.814,0.306,0.647,0.407,0.723,0.718,0.694,0.723,0.696,0.457,0.486,0.36,0.472,0.782,0.472,0.619,0.51,0.642,1.0,0.289,0.232,0.205,0.19,0.19,0.178,0.147,0.137,0.129,0.124,0.096,0.094,0.093,0.091,0.089,0.089,0.087,0.085,0.084]
|
COD
|
2015387
|
C6H6N4O4
|
data_[H24C24N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7917]
_cell_length_b [11.5905]
_cell_length_c [14.0496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3(NO)2]
_chemical_formula_sum '[H24 C24 N16 O16]'
_cell_volume [771.9744]
_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 0.0792 0.5275 0.2050 1.0
H H1 4 0.0857 0.7259 0.2091 1.0
H H2 4 0.2124 0.5723 0.0091 1.0
H H3 4 0.2186 0.0905 0.3511 1.0
H H4 4 0.2900 0.0778 0.9549 1.0
H H5 4 0.4964 0.6261 0.8982 1.0
C C6 4 0.2788 0.7150 0.0973 1.0
C C7 4 0.3109 0.6436 0.0170 1.0
C C8 4 0.3720 0.2204 0.0380 1.0
C C9 4 0.3937 0.1479 0.9620 1.0
C C10 4 0.4301 0.6787 0.6041 1.0
C C11 4 0.4795 0.6750 0.9513 1.0
N N12 4 0.0180 0.0706 0.3482 1.0
N N13 4 0.1128 0.6803 0.1612 1.0
N N14 4 0.1951 0.1879 0.1090 1.0
N N15 4 0.4077 0.5977 0.6800 1.0
O O16 4 0.0413 0.1031 0.0937 1.0
O O17 4 0.2072 0.2478 0.1824 1.0
O O18 4 0.2286 0.6149 0.7339 1.0
O O19 4 0.4354 0.0124 0.8109 1.0
]
|
[0.269,0.286,0.319,0.364,0.485,0.17,0.332,0.661,0.621,0.535,0.328,0.385,0.477,0.234,0.273,0.507,0.483,0.42,0.457,0.221,1.0,0.971,0.875,0.403,0.296,0.282,0.276,0.275,0.274,0.263,0.259,0.212,0.184,0.18,0.179,0.164,0.162,0.161,0.152,0.15]
|
COD
|
2226105
|
C8H4ClF3N4
|
data_[H16C32N16Cl4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5776]
_cell_length_b [7.7117]
_cell_length_c [21.8335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C8N4ClF3]
_chemical_formula_sum '[H16 C32 N16 Cl4 F12]'
_cell_volume [939.1195]
_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 0.1282 0.6524 0.2552 1.0
H H1 4 0.1561 0.9381 0.4204 1.0
H H2 4 0.1661 0.3635 0.3079 1.0
H H3 4 0.1662 0.8531 0.1152 1.0
C C4 4 0.0019 0.0376 0.8426 1.0
C C5 4 0.0253 0.6127 0.2869 1.0
C C6 4 0.0494 0.4503 0.3158 1.0
C C7 4 0.0510 0.8498 0.6129 1.0
C C8 4 0.0664 0.1887 0.8834 1.0
C C9 4 0.1307 0.9455 0.1426 1.0
C C10 4 0.2169 0.4360 0.9577 1.0
C C11 4 0.2380 0.8301 0.4212 1.0
N N12 4 0.0246 0.4729 0.9252 1.0
N N13 4 0.1542 0.7067 0.4591 1.0
N N14 4 0.1544 0.2028 0.1914 1.0
N N15 4 0.2484 0.9006 0.6475 1.0
Cl Cl16 4 0.1806 0.3963 0.5035 1.0
F F17 4 0.0288 0.0717 0.7831 1.0
F F18 4 0.1465 0.9026 0.8550 1.0
F F19 4 0.2206 0.4781 0.6490 1.0
]
|
[0.272,0.316,0.316,0.256,0.343,0.257,0.508,0.257,0.382,0.284,0.284,0.253,0.368,0.236,0.236,0.453,0.326,0.326,0.223,0.316,1.0,0.942,0.893,0.765,0.648,0.595,0.574,0.573,0.504,0.491,0.481,0.467,0.411,0.355,0.349,0.331,0.305,0.293,0.261,0.26]
|
COD
|
2225842
|
C15H14N2O4
|
data_[H56C60N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0220]
_cell_length_b [4.9336]
_cell_length_c [11.9604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C15(NO2)2]
_chemical_formula_sum '[H56 C60 N8 O16]'
_cell_volume [1344.8654]
_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 0.0204 0.2871 0.6291 1.0
H H1 8 0.0252 0.4834 0.4225 1.0
H H2 8 0.0339 0.3231 0.2421 1.0
H H3 8 0.1379 0.3051 0.5693 1.0
H H4 8 0.1423 0.0029 0.2559 1.0
H H5 8 0.2079 0.3823 0.0349 1.0
H H6 8 0.2143 0.3168 0.2337 1.0
C C7 8 0.0143 0.3943 0.8572 1.0
C C8 8 0.0853 0.0769 0.9375 1.0
C C9 8 0.1318 0.1199 0.4154 1.0
C C10 8 0.1525 0.3052 0.4989 1.0
C C11 8 0.1554 0.1265 0.3150 1.0
C C12 8 0.1947 0.4893 0.4778 1.0
C C13 8 0.1981 0.3157 0.3025 1.0
C C14 4 0.0000 0.4416 0.2500 1.0
N N15 8 0.2182 0.4982 0.3819 1.0
O O16 8 0.0631 0.2138 0.8443 1.0
O O17 8 0.0692 0.1064 0.0288 1.0
]
|
[0.444,0.697,0.628,0.453,0.478,0.911,0.624,0.864,0.166,0.268,0.832,0.701,0.571,0.511,0.898,0.881,0.549,0.745,0.259,0.766,1.0,0.703,0.624,0.619,0.342,0.305,0.232,0.213,0.187,0.173,0.146,0.134,0.131,0.116,0.114,0.098,0.096,0.095,0.091,0.088]
|
COD
|
2107534
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9734]
_cell_length_b [3.9734]
_cell_length_c [3.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [62.7317]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5000 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.739,0.63,0.84,0.938,0.889,0.79,0.79,0.985,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.881,0.694,0.611,0.464,0.427,0.363,0.261,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
1560978
|
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 [Pmna]
_cell_length_a [13.0800]
_cell_length_b [8.7590]
_cell_length_c [9.0020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1031.3386]
_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 0.0000 0.2232 0.8103 1.0
P P1 8 0.1641 0.2641 0.4496 1.0
P P2 4 0.0000 0.1861 0.2467 1.0
P P3 4 0.1749 0.5000 0.0000 1.0
P P4 4 0.2042 0.0000 0.0000 1.0
O O5 8 0.0934 0.2865 0.3109 1.0
O O6 8 0.1150 0.2738 0.5954 1.0
O O7 8 0.1192 0.4195 0.8814 1.0
O O8 8 0.1513 0.0849 0.8831 1.0
O O9 8 0.2179 0.1102 0.4143 1.0
O O10 8 0.2459 0.3870 0.4174 1.0
O O11 4 0.0000 0.0320 0.3123 1.0
O O12 4 0.0000 0.2114 0.0877 1.0
]
|
[0.708,0.885,0.994,0.316,0.672,0.739,0.474,0.484,0.415,0.445,0.651,0.397,0.536,0.747,0.994,0.458,0.411,0.266,0.576,0.723,1.0,0.645,0.645,0.612,0.566,0.562,0.516,0.512,0.493,0.446,0.384,0.378,0.377,0.369,0.362,0.347,0.308,0.293,0.271,0.263]
|
COD
|
2235161
|
C6H5BrN2
|
data_[H20C24Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3918]
_cell_length_b [12.2587]
_cell_length_c [8.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6BrN2]
_chemical_formula_sum '[H20 C24 Br4 N8]'
_cell_volume [687.5113]
_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 0.0618 0.6597 0.6323 1.0
H H1 4 0.1893 0.5360 0.3318 1.0
H H2 4 0.3372 0.5962 0.8962 1.0
H H3 4 0.4665 0.6059 0.5898 1.0
H H4 4 0.4772 0.2079 0.3932 1.0
C C5 4 0.0705 0.1388 0.4580 1.0
C C6 4 0.0985 0.6816 0.2063 1.0
C C7 4 0.1415 0.7076 0.7239 1.0
C C8 4 0.2185 0.6104 0.3431 1.0
C C9 4 0.3058 0.6702 0.8809 1.0
C C10 4 0.3825 0.6521 0.4968 1.0
Br Br11 4 0.2857 0.0885 0.1748 1.0
N N12 4 0.2003 0.1067 0.5892 1.0
N N13 4 0.4194 0.7405 0.0107 1.0
]
|
[0.592,0.532,0.58,0.395,0.38,0.604,0.282,0.223,0.788,0.45,0.729,0.275,0.563,0.921,0.28,0.438,0.331,0.517,0.539,0.867,1.0,0.582,0.564,0.45,0.44,0.427,0.425,0.424,0.382,0.355,0.354,0.352,0.344,0.332,0.33,0.328,0.326,0.322,0.32,0.318]
|
COD
|
2015678
|
C10H10MnN12O2
|
data_[Mn2H20C20N24O4]
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 [5.9642]
_cell_length_b [11.7150]
_cell_length_c [10.9660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH10C10(N6O)2]
_chemical_formula_sum '[Mn2 H20 C20 N24 O4]'
_cell_volume [733.0901]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0467 0.0821 0.6321 1.0
H H2 4 0.2640 0.5985 0.7160 1.0
H H3 4 0.3580 0.1824 0.9001 1.0
H H4 4 0.4080 0.5160 0.6890 1.0
H H5 4 0.4539 0.1290 0.4183 1.0
C C6 4 0.0512 0.2440 0.5730 1.0
C C7 4 0.1122 0.7063 0.3650 1.0
C C8 4 0.1131 0.1296 0.5841 1.0
C C9 4 0.2912 0.2294 0.9485 1.0
C C10 4 0.3500 0.1569 0.4600 1.0
N N11 4 0.1410 0.1843 0.0044 1.0
N N12 4 0.1760 0.5965 0.3800 1.0
N N13 4 0.2147 0.7407 0.7887 1.0
N N14 4 0.2635 0.0856 0.5288 1.0
N N15 4 0.3215 0.5829 0.3089 1.0
N N16 4 0.3443 0.6796 0.2549 1.0
O O17 4 0.2717 0.5428 0.6692 1.0
]
|
[0.307,0.514,0.549,0.298,0.306,0.168,0.487,0.277,0.241,0.19,0.368,0.547,0.382,0.344,0.554,0.231,0.192,0.126,0.533,0.635,1.0,0.716,0.603,0.557,0.547,0.501,0.489,0.481,0.467,0.409,0.4,0.389,0.386,0.376,0.37,0.368,0.344,0.33,0.326,0.303]
|
COD
|
2209682
|
H5O8Se2Y
|
data_[Y4H20Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5485]
_cell_length_b [6.8987]
_cell_length_c [16.2022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [YH5(SeO4)2]
_chemical_formula_sum '[Y4 H20 Se8 O32]'
_cell_volume [731.9528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1244 0.3887 0.7836 1.0
H H1 4 0.0082 0.1094 0.8964 1.0
H H2 4 0.0606 0.2426 0.1041 1.0
H H3 4 0.1278 0.2101 0.9544 1.0
H H4 4 0.1766 0.3049 0.4593 1.0
H H5 4 0.1853 0.4059 0.0826 1.0
Se Se6 4 0.1376 0.1844 0.5797 1.0
Se Se7 4 0.1535 0.1163 0.2727 1.0
O O8 4 0.0328 0.6073 0.2985 1.0
O O9 4 0.0716 0.2949 0.4865 1.0
O O10 4 0.0940 0.5945 0.8998 1.0
O O11 4 0.1073 0.3104 0.0574 1.0
O O12 4 0.1169 0.1932 0.9020 1.0
O O13 4 0.1446 0.3857 0.6389 1.0
O O14 4 0.1860 0.0648 0.7414 1.0
O O15 4 0.1887 0.7083 0.7355 1.0
]
|
[0.335,0.341,0.624,0.368,0.59,0.549,0.549,0.552,0.571,0.552,0.571,0.726,0.726,0.938,0.832,0.832,0.604,0.652,0.287,0.293,1.0,0.985,0.858,0.853,0.511,0.502,0.486,0.453,0.451,0.451,0.451,0.407,0.404,0.381,0.344,0.336,0.334,0.327,0.309,0.297]
|
COD
|
2216596
|
C9H7NO
|
data_[H28C36N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6138]
_cell_length_b [5.2965]
_cell_length_c [13.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9NO]
_chemical_formula_sum '[H28 C36 N4 O4]'
_cell_volume [702.4566]
_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 0.0253 0.5396 0.9165 1.0
H H1 4 0.0879 0.5935 0.7868 1.0
H H2 4 0.2417 0.6080 0.3179 1.0
H H3 4 0.2447 0.1253 0.2012 1.0
H H4 4 0.4002 0.2385 0.9503 1.0
H H5 4 0.4019 0.0666 0.7383 1.0
H H6 4 0.4805 0.0161 0.6130 1.0
C C7 4 0.1241 0.6940 0.8535 1.0
C C8 4 0.1274 0.7040 0.5302 1.0
C C9 4 0.2147 0.6297 0.3714 1.0
C C10 4 0.2255 0.5067 0.5516 1.0
C C11 4 0.2705 0.0264 0.9736 1.0
C C12 4 0.2755 0.1472 0.1503 1.0
C C13 4 0.3679 0.2142 0.9999 1.0
C C14 4 0.3694 0.1697 0.6727 1.0
C C15 4 0.4157 0.1389 0.5971 1.0
N N16 4 0.0830 0.6577 0.9313 1.0
O O17 4 0.0861 0.7471 0.5971 1.0
]
|
[0.441,0.172,0.491,0.376,0.223,0.553,0.949,0.866,0.182,0.205,0.416,0.444,0.815,0.405,0.831,0.393,0.348,0.499,0.886,0.84,1.0,0.412,0.367,0.211,0.169,0.154,0.15,0.149,0.117,0.111,0.102,0.09,0.09,0.088,0.078,0.067,0.067,0.063,0.063,0.062]
|
COD
|
2017324
|
In2P2Sr
|
data_[Sr2In4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0945]
_cell_length_b [4.0945]
_cell_length_c [17.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sr(InP)2]
_chemical_formula_sum '[Sr2 In4 P4]'
_cell_volume [258.6099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
In In1 4 0.3333 0.6667 0.8275 1.0
P P2 4 0.3333 0.6667 0.3912 1.0
]
|
[0.491,0.334,0.904,0.604,0.486,0.695,0.711,0.886,0.99,0.358,0.9,0.3,0.284,0.89,0.397,0.536,0.701,0.62,0.575,0.824,1.0,0.691,0.53,0.469,0.455,0.409,0.31,0.298,0.253,0.239,0.231,0.224,0.22,0.181,0.168,0.154,0.154,0.14,0.136,0.131]
|
COD
|
2016601
|
C4H4CdCl2N6
|
data_[Cd8H32C32N48Cl16]
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 [C2/c]
_cell_length_a [21.7890]
_cell_length_b [6.3833]
_cell_length_c [13.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH4C4(N3Cl)2]
_chemical_formula_sum '[Cd8 H32 C32 N48 Cl16]'
_cell_volume [1831.8387]
_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
[
Cd Cd0 8 0.0000 0.3338 0.3938 1.0
H H1 8 0.1237 0.0451 0.6655 1.0
H H2 8 0.1293 0.0229 0.9561 1.0
H H3 8 0.1363 0.4834 0.3106 1.0
H H4 8 0.2219 0.3985 0.1104 1.0
C C5 8 0.1158 0.0062 0.7263 1.0
C C6 8 0.1188 0.0063 0.3863 1.0
C C7 8 0.1775 0.4566 0.8332 1.0
C C8 8 0.2449 0.2717 0.1235 1.0
N N9 8 0.0751 0.1378 0.2359 1.0
N N10 8 0.0772 0.1453 0.3372 1.0
N N11 8 0.1447 0.0896 0.8194 1.0
N N12 8 0.1897 0.2476 0.8409 1.0
N N13 8 0.2199 0.0862 0.1110 1.0
N N14 8 0.2306 0.4386 0.3613 1.0
Cl Cl15 8 0.0908 0.4953 0.5447 1.0
Cl Cl16 4 0.0000 0.0000 0.0000 1.0
Cl Cl17 4 0.0000 0.3971 0.7500 1.0
]
|
[0.594,0.289,0.913,0.674,0.687,0.655,0.987,0.415,0.722,0.615,0.527,0.337,0.301,0.469,0.866,0.612,0.849,0.468,0.884,0.78,1.0,0.959,0.907,0.898,0.89,0.817,0.815,0.776,0.765,0.745,0.723,0.715,0.691,0.691,0.649,0.636,0.63,0.62,0.617,0.609]
|
COD
|
2233248
|
C8H6Br2O2
|
data_[H24C32Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9988]
_cell_length_b [25.6170]
_cell_length_c [8.1834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4BrO]
_chemical_formula_sum '[H24 C32 Br8 O8]'
_cell_volume [911.6783]
_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 0.0152 0.0667 0.0375 1.0
H H1 4 0.1086 0.6890 0.7926 1.0
H H2 4 0.1471 0.6519 0.5528 1.0
H H3 4 0.2252 0.0207 0.8885 1.0
H H4 4 0.2504 0.1356 0.4645 1.0
H H5 4 0.4874 0.5181 0.1351 1.0
C C6 4 0.0334 0.0821 0.9404 1.0
C C7 4 0.0410 0.6550 0.7570 1.0
C C8 4 0.0643 0.6329 0.6143 1.0
C C9 4 0.0835 0.1276 0.6480 1.0
C C10 4 0.0998 0.1540 0.4868 1.0
C C11 4 0.1569 0.0547 0.8499 1.0
C C12 4 0.1852 0.0759 0.7012 1.0
C C13 4 0.3124 0.0430 0.6104 1.0
Br Br14 4 0.2166 0.2266 0.5373 1.0
Br Br15 4 0.3049 0.6477 0.2366 1.0
O O16 4 0.3331 0.0565 0.4721 1.0
O O17 4 0.4086 0.5025 0.1883 1.0
]
|
[0.731,0.261,0.576,0.904,0.203,0.255,0.33,0.24,0.766,0.154,0.301,0.965,0.452,0.494,0.41,0.729,0.648,0.636,0.767,0.52,1.0,0.757,0.561,0.528,0.5,0.462,0.409,0.393,0.356,0.335,0.326,0.324,0.313,0.309,0.284,0.246,0.209,0.19,0.188,0.186]
|
COD
|
2018193
|
C16H16Br2O4S2
|
data_[H64C64S8Br8O16]
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
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 [19.2550]
_cell_length_b [5.7804]
_cell_length_c [16.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C8SBrO2]
_chemical_formula_sum '[H64 C64 S8 Br8 O16]'
_cell_volume [1736.8132]
_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 0.0108 0.3659 0.6087 1.0
H H1 8 0.0275 0.4597 0.8163 1.0
H H2 8 0.0409 0.3222 0.4832 1.0
H H3 8 0.0418 0.1883 0.3887 1.0
H H4 8 0.1855 0.4932 0.2795 1.0
H H5 8 0.2056 0.3206 0.6475 1.0
H H6 8 0.2233 0.0069 0.9676 1.0
H H7 8 0.2336 0.4059 0.9231 1.0
C C8 8 0.0390 0.4367 0.8843 1.0
C C9 8 0.0621 0.3352 0.4322 1.0
C C10 8 0.1368 0.7993 0.6976 1.0
C C11 8 0.1549 0.3725 0.0748 1.0
C C12 8 0.1593 0.4202 0.9889 1.0
C C13 8 0.1695 0.5889 0.7174 1.0
C C14 8 0.1802 0.5114 0.1458 1.0
C C15 8 0.2366 0.3735 0.9878 1.0
S S16 8 0.1181 0.1182 0.0941 1.0
Br Br17 8 0.1127 0.0061 0.2716 1.0
O O18 8 0.1028 0.2889 0.9240 1.0
O O19 8 0.1420 0.3466 0.4663 1.0
]
|
[0.96,0.613,0.822,0.222,0.209,0.452,0.729,0.716,0.618,0.813,0.826,0.418,0.539,0.179,0.973,0.536,0.878,0.412,0.723,0.253,1.0,0.595,0.551,0.524,0.478,0.455,0.428,0.412,0.412,0.378,0.334,0.334,0.311,0.291,0.291,0.283,0.281,0.279,0.269,0.266]
|
COD
|
2211150
|
C7H7IN2O2
|
data_[H28C28I4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5332]
_cell_length_b [4.8500]
_cell_length_c [13.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7I(NO)2]
_chemical_formula_sum '[H28 C28 I4 N8 O8]'
_cell_volume [843.3912]
_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 0.0460 0.5110 0.2540 1.0
H H1 4 0.1270 0.6950 0.8930 1.0
H H2 4 0.2730 0.0310 0.4920 1.0
H H3 4 0.3290 0.1310 0.7120 1.0
H H4 4 0.3700 0.5260 0.9780 1.0
H H5 4 0.3710 0.6510 0.5780 1.0
H H6 4 0.4820 0.2370 0.8500 1.0
C C7 4 0.1216 0.5382 0.2753 1.0
C C8 4 0.1660 0.7087 0.3591 1.0
C C9 4 0.1838 0.0927 0.7215 1.0
C C10 4 0.2717 0.7479 0.8890 1.0
C C11 4 0.2887 0.0554 0.7502 1.0
C C12 4 0.3334 0.6155 0.3337 1.0
C C13 4 0.4463 0.6624 0.3619 1.0
I I14 4 0.1192 0.1661 0.0901 1.0
N N15 4 0.3137 0.5913 0.9775 1.0
N N16 4 0.4989 0.5580 0.6448 1.0
O O17 4 0.3939 0.5282 0.6329 1.0
O O18 4 0.4845 0.6074 0.8880 1.0
]
|
[0.713,0.185,0.517,0.44,0.419,0.302,0.664,0.876,0.632,0.44,0.621,0.653,0.329,0.506,0.662,0.277,0.653,0.369,0.459,0.808,1.0,0.819,0.573,0.564,0.476,0.392,0.386,0.349,0.309,0.302,0.281,0.28,0.272,0.272,0.266,0.246,0.217,0.213,0.207,0.205]
|
COD
|
2204330
|
C10H16O10Zn
|
data_[Zn1H16C10O10]
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 [P-1]
_cell_length_a [4.9243]
_cell_length_b [5.7865]
_cell_length_c [11.8430]
_cell_angle_alpha [92.2100]
_cell_angle_beta [95.0800]
_cell_angle_gamma [96.8600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH16(CO)10]
_chemical_formula_sum '[Zn1 H16 C10 O10]'
_cell_volume [333.3158]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0088 0.9006 0.1966 1.0
H H2 2 0.0690 0.2210 0.4870 1.0
H H3 2 0.1640 0.5910 0.6520 1.0
H H4 2 0.1921 0.1615 0.9881 1.0
H H5 2 0.1938 0.7704 0.1202 1.0
H H6 2 0.2610 0.1540 0.5680 1.0
H H7 2 0.3520 0.7900 0.6480 1.0
H H8 2 0.4629 0.7743 0.8640 1.0
C C9 2 0.0998 0.7619 0.1888 1.0
C C10 2 0.2928 0.4612 0.9104 1.0
C C11 2 0.3072 0.7494 0.2916 1.0
C C12 2 0.3154 0.2972 0.9926 1.0
C C13 2 0.4777 0.6638 0.9185 1.0
O O14 2 0.0975 0.4399 0.8187 1.0
O O15 2 0.2340 0.1991 0.5013 1.0
O O16 2 0.2503 0.5996 0.3626 1.0
O O17 2 0.2609 0.6764 0.6111 1.0
O O18 2 0.4810 0.1056 0.7037 1.0
]
|
[0.295,0.431,0.171,0.427,0.364,0.608,0.298,0.491,0.516,0.442,0.577,0.531,0.251,0.202,0.642,0.195,0.455,0.459,0.56,0.702,1.0,0.382,0.329,0.309,0.271,0.253,0.235,0.234,0.231,0.192,0.186,0.185,0.162,0.161,0.159,0.15,0.146,0.144,0.141,0.137]
|
COD
|
2213638
|
C7H4F2O2
|
data_[H16C28O8F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7690]
_cell_length_b [13.4000]
_cell_length_c [14.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7(OF)2]
_chemical_formula_sum '[H16 C28 O8 F8]'
_cell_volume [707.5924]
_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 0.0710 0.5777 0.4730 1.0
H H1 4 0.1043 0.1993 0.4372 1.0
H H2 4 0.3440 0.0950 0.7421 1.0
H H3 4 0.4364 0.1135 0.1835 1.0
C C4 4 0.1216 0.1041 0.9155 1.0
C C5 4 0.1801 0.2159 0.3775 1.0
C C6 4 0.2106 0.1858 0.8496 1.0
C C7 4 0.2666 0.1432 0.3133 1.0
C C8 4 0.3240 0.1612 0.7607 1.0
C C9 4 0.3797 0.1640 0.2253 1.0
C C10 4 0.4060 0.2379 0.7010 1.0
O O11 4 0.0234 0.6314 0.5083 1.0
O O12 4 0.1841 0.0162 0.8961 1.0
F F13 4 0.2359 0.0464 0.3392 1.0
F F14 4 0.4813 0.7153 0.8855 1.0
]
|
[0.273,0.412,0.147,0.262,0.567,0.492,0.14,0.282,0.101,0.421,0.302,0.573,0.418,0.224,0.446,0.639,0.278,0.378,0.532,0.203,1.0,0.6,0.346,0.279,0.279,0.271,0.214,0.202,0.198,0.187,0.185,0.17,0.161,0.156,0.142,0.142,0.134,0.119,0.103,0.103]
|
COD
|
2234134
|
C10H10Br2N6O2Zn
|
data_[Zn2H20C20Br4N12O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6042]
_cell_length_b [19.5147]
_cell_length_c [7.0656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnH10C10Br2(N3O)2]
_chemical_formula_sum '[Zn2 H20 C20 Br4 N12 O4]'
_cell_volume [739.6074]
_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 0.2088 0.2500 0.1723 1.0
H H1 4 0.0550 0.5936 0.6237 1.0
H H2 4 0.1355 0.5147 0.1732 1.0
H H3 4 0.2694 0.1466 0.8650 1.0
H H4 4 0.2850 0.0037 0.3778 1.0
H H5 4 0.3429 0.6717 0.5839 1.0
C C6 4 0.1931 0.6034 0.7302 1.0
C C7 4 0.3658 0.6512 0.7068 1.0
C C8 4 0.4069 0.1363 0.9716 1.0
C C9 4 0.4230 0.5883 0.0503 1.0
C C10 4 0.4616 0.5526 0.2446 1.0
Br Br11 2 0.1391 0.7500 0.1046 1.0
Br Br12 2 0.2068 0.2500 0.5013 1.0
N N13 4 0.2205 0.5714 0.9018 1.0
N N14 4 0.2721 0.5171 0.2679 1.0
N N15 4 0.4368 0.1684 0.1443 1.0
O O16 4 0.3379 0.0585 0.6276 1.0
]
|
[0.577,0.737,0.958,0.59,0.21,0.331,0.402,0.936,0.371,0.634,0.431,0.558,0.827,0.585,0.602,0.534,0.315,0.624,0.69,0.442,1.0,0.822,0.782,0.668,0.64,0.565,0.558,0.548,0.547,0.521,0.502,0.467,0.463,0.443,0.442,0.435,0.423,0.412,0.402,0.379]
|
COD
|
2103086
|
Ag7GeISe5
|
data_[Ag28.008Ge4Se20I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.0340]
_cell_length_b [11.0340]
_cell_length_c [11.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ag28.008Ge4Se20I4]
_chemical_formula_sum '[Ag28.008 Ge4 Se20 I4]'
_cell_volume [1343.3802]
_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 24 0.0297 0.2500 0.2500 0.619
Ag Ag1 48 0.0032 0.1652 0.1652 0.274
Ge Ge2 4 0.0000 0.0000 0.5000 1.0
Se Se3 16 0.1229 0.1229 0.6229 1.0
Se Se4 16 0.2309 0.2309 0.2309 0.25
I I5 4 0.0000 0.0000 0.0000 1.0
]
|
[0.311,0.613,0.754,0.978,0.721,0.878,0.473,0.833,0.643,0.827,0.665,0.473,0.394,0.542,0.517,0.859,0.774,0.928,0.978,0.959,1.0,0.918,0.896,0.29,0.286,0.283,0.261,0.143,0.126,0.106,0.087,0.077,0.071,0.069,0.066,0.065,0.056,0.054,0.052,0.05]
|
COD
|
2236592
|
GeS3Ti
|
data_[Ti4Ge4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9263]
_cell_length_b [3.4673]
_cell_length_c [13.2596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiGeS3]
_chemical_formula_sum '[Ti4 Ge4 S12]'
_cell_volume [410.3867]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1545 0.2500 0.5486 1.0
Ge Ge1 4 0.0657 0.2500 0.1629 1.0
S S2 4 0.0169 0.2500 0.3910 1.0
S S3 4 0.1750 0.2500 0.9913 1.0
S S4 4 0.2340 0.7500 0.2154 1.0
]
|
[0.221,0.598,0.392,0.669,0.603,0.712,0.977,0.449,0.477,0.712,0.323,0.509,0.625,0.688,0.754,0.7,0.364,0.693,0.543,0.453,1.0,0.787,0.623,0.551,0.518,0.397,0.366,0.293,0.245,0.241,0.231,0.229,0.223,0.221,0.197,0.189,0.18,0.15,0.137,0.136]
|
COD
|
2300466
|
C7H8FN3S
|
data_[H32C28S4N12F4]
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 [11.9533]
_cell_length_b [5.5087]
_cell_length_c [12.4688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN3F]
_chemical_formula_sum '[H32 C28 S4 N12 F4]'
_cell_volume [820.6739]
_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 0.0494 0.7080 0.5453 1.0
H H1 4 0.0911 0.1060 0.5818 1.0
H H2 4 0.1629 0.5570 0.1406 1.0
H H3 4 0.2322 0.1479 0.2216 1.0
H H4 4 0.2423 0.0070 0.4287 1.0
H H5 4 0.3335 0.1035 0.0636 1.0
H H6 4 0.3647 0.5221 0.3384 1.0
H H7 4 0.4641 0.0286 0.6795 1.0
C C8 4 0.1457 0.7340 0.4235 1.0
C C9 4 0.2796 0.0112 0.2130 1.0
C C10 4 0.2888 0.6605 0.7936 1.0
C C11 4 0.3390 0.5140 0.6193 1.0
C C12 4 0.3580 0.6386 0.2824 1.0
C C13 4 0.4062 0.7163 0.6104 1.0
C C14 4 0.4173 0.6086 0.1889 1.0
S S15 4 0.0953 0.0081 0.8535 1.0
N N16 4 0.0996 0.6998 0.0158 1.0
N N17 4 0.1446 0.5017 0.0756 1.0
N N18 4 0.2301 0.6256 0.8905 1.0
F F19 4 0.4654 0.7453 0.5193 1.0
]
|
[0.565,0.615,0.197,0.576,0.406,0.838,0.52,0.756,0.38,0.604,0.364,0.367,0.445,0.986,0.576,0.232,0.254,0.312,0.565,0.558,1.0,0.705,0.587,0.497,0.465,0.377,0.376,0.305,0.291,0.284,0.279,0.276,0.271,0.262,0.249,0.224,0.212,0.198,0.198,0.184]
|
COD
|
2109007
|
H2O8V3
|
data_[V12H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.8658]
_cell_length_b [3.6352]
_cell_length_c [9.3282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V3(HO4)2]
_chemical_formula_sum '[V12 H8 O32]'
_cell_volume [571.9218]
_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
[
V V0 4 0.0306 0.7500 0.5741 1.0
V V1 4 0.0389 0.2500 0.1034 1.0
V V2 4 0.1466 0.7500 0.9361 1.0
H H3 8 0.2431 0.5425 0.1424 1.0
O O4 4 0.0201 0.2500 0.5773 1.0
O O5 4 0.0384 0.7500 0.0689 1.0
O O6 4 0.0602 0.7500 0.7873 1.0
O O7 4 0.0944 0.2500 0.2707 1.0
O O8 4 0.1334 0.2500 0.9687 1.0
O O9 4 0.1389 0.7500 0.5368 1.0
O O10 4 0.2173 0.7500 0.8098 1.0
O O11 4 0.2199 0.7500 0.1067 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
|
2011356
|
C3H6ClNO
|
data_[H24C12N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8800]
_cell_length_b [8.2010]
_cell_length_c [9.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C3NClO]
_chemical_formula_sum '[H24 C12 N4 Cl4 O4]'
_cell_volume [505.3189]
_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 0.0370 0.0380 0.2170 1.0
H H1 4 0.0380 0.6980 0.2140 1.0
H H2 4 0.2300 0.5690 0.5070 1.0
H H3 4 0.3100 0.5440 0.3680 1.0
H H4 4 0.4090 0.7490 0.1520 1.0
H H5 4 0.4960 0.0980 0.3880 1.0
C C6 4 0.0272 0.6389 0.3082 1.0
C C7 4 0.2344 0.6204 0.4162 1.0
C C8 4 0.3467 0.7198 0.9452 1.0
N N9 4 0.4319 0.6839 0.0865 1.0
Cl Cl10 4 0.1304 0.2361 0.6117 1.0
O O11 4 0.3580 0.6309 0.8408 1.0
]
|
[0.323,0.241,0.251,0.42,0.447,0.26,0.379,0.628,0.55,0.343,0.394,0.321,0.564,0.476,0.404,0.322,0.386,0.547,0.609,0.489,1.0,0.978,0.818,0.573,0.463,0.38,0.324,0.309,0.27,0.233,0.225,0.205,0.203,0.192,0.183,0.174,0.17,0.163,0.158,0.143]
|
COD
|
2220502
|
C6H5BF2O2
|
data_[B4H20C24O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [3.7617]
_cell_length_b [12.3470]
_cell_length_c [14.7461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH5C6(OF)2]
_chemical_formula_sum '[B4 H20 C24 O8 F8]'
_cell_volume [675.9667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1447 0.5452 0.3743 1.0
H H1 4 0.0298 0.0770 0.9368 1.0
H H2 4 0.1544 0.0628 0.7173 1.0
H H3 4 0.1860 0.6785 0.4380 1.0
H H4 4 0.2762 0.0150 0.5749 1.0
H H5 4 0.4775 0.7109 0.6637 1.0
C C6 4 0.2191 0.5083 0.2072 1.0
C C7 4 0.2384 0.5821 0.2793 1.0
C C8 4 0.2913 0.5360 0.1217 1.0
C C9 4 0.3378 0.6857 0.2582 1.0
C C10 4 0.3863 0.6407 0.1078 1.0
C C11 4 0.4125 0.7181 0.1745 1.0
O O12 4 0.0724 0.0598 0.8844 1.0
O O13 4 0.1283 0.6138 0.4458 1.0
F F14 4 0.3638 0.7373 0.8253 1.0
F F15 4 0.4566 0.6698 0.0237 1.0
]
|
[0.297,0.278,0.311,0.173,0.35,0.456,0.41,0.496,0.586,0.378,0.593,0.443,0.359,0.52,0.481,0.408,0.572,0.329,0.534,0.359,1.0,0.47,0.441,0.273,0.239,0.206,0.181,0.176,0.174,0.157,0.135,0.122,0.118,0.105,0.103,0.093,0.089,0.085,0.082,0.08]
|
COD
|
2213048
|
CdHO3P
|
data_[Cd18P18H18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.5090]
_cell_length_b [13.5090]
_cell_length_c [8.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdPHO3]
_chemical_formula_sum '[Cd18 P18 H18 O54]'
_cell_volume [1324.2477]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 18 0.0491 0.7778 0.0938 1.0
P P1 18 0.0213 0.8341 0.7131 1.0
H H2 18 0.0207 0.1093 0.3763 1.0
O O3 18 0.0135 0.2808 0.3633 1.0
O O4 18 0.0324 0.1796 0.1219 1.0
O O5 18 0.0893 0.2401 0.7200 1.0
]
|
[0.615,0.695,0.618,0.949,0.635,0.623,0.416,0.443,0.905,0.635,0.577,0.905,0.64,0.866,0.797,0.929,0.814,0.252,0.835,0.876,1.0,0.99,0.862,0.822,0.599,0.529,0.508,0.504,0.497,0.482,0.48,0.462,0.413,0.405,0.397,0.372,0.32,0.303,0.293,0.285]
|
COD
|
2242882
|
C8H4F3NO4
|
data_[H16C32N4O16F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8986]
_cell_length_b [17.2400]
_cell_length_c [8.6318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C8NO4F3]
_chemical_formula_sum '[H16 C32 N4 O16 F12]'
_cell_volume [871.4996]
_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 0.1510 0.0349 0.5150 1.0
H H1 4 0.2563 0.1225 0.2293 1.0
H H2 4 0.3881 0.5367 0.5530 1.0
H H3 4 0.4401 0.5882 0.8241 1.0
C C4 4 0.0328 0.5419 0.2175 1.0
C C5 4 0.0625 0.5755 0.3879 1.0
C C6 4 0.0844 0.1486 0.9574 1.0
C C7 4 0.1147 0.1164 0.1171 1.0
C C8 4 0.1250 0.6380 0.7032 1.0
C C9 4 0.2687 0.5650 0.5510 1.0
C C10 4 0.2814 0.1914 0.9676 1.0
C C11 4 0.3005 0.5958 0.7112 1.0
N N12 4 0.1739 0.6718 0.8773 1.0
O O13 4 0.1397 0.7408 0.8805 1.0
O O14 4 0.1538 0.0576 0.4319 1.0
O O15 4 0.1883 0.5004 0.2277 1.0
O O16 4 0.2549 0.6280 0.0089 1.0
F F17 4 0.2687 0.2319 0.4816 1.0
F F18 4 0.2946 0.1787 0.8200 1.0
F F19 4 0.4798 0.1685 0.1113 1.0
]
|
[0.622,0.323,0.776,0.433,0.323,0.16,0.944,0.301,0.439,0.944,0.786,0.372,0.394,0.445,0.16,0.344,0.723,0.556,0.513,0.318,1.0,0.658,0.391,0.343,0.331,0.265,0.251,0.243,0.237,0.232,0.17,0.158,0.152,0.148,0.147,0.144,0.143,0.131,0.123,0.116]
|
COD
|
2300697
|
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 [6.6457]
_cell_length_b [7.4760]
_cell_length_c [13.2600]
_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 [658.7999]
_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 0.0230 0.4430 0.2075 1.0
H H1 4 0.0430 0.4800 0.0255 1.0
H H2 4 0.0430 0.6240 0.2720 1.0
H H3 4 0.0610 0.1900 0.8504 1.0
H H4 4 0.0680 0.9100 0.7610 1.0
H H5 4 0.0840 0.7540 0.1225 1.0
H H6 4 0.1300 0.6590 0.4871 1.0
H H7 4 0.1590 0.8900 0.9460 1.0
H H8 4 0.2090 0.1440 0.0580 1.0
H H9 4 0.2110 0.5990 0.9100 1.0
C C10 4 0.0075 0.0752 0.8811 1.0
C C11 4 0.0496 0.4444 0.7017 1.0
C C12 4 0.1071 0.5441 0.2265 1.0
C C13 4 0.1662 0.6486 0.1328 1.0
C C14 4 0.1761 0.6255 0.5540 1.0
C C15 4 0.1778 0.5322 0.0394 1.0
O O16 4 0.1348 0.2903 0.6591 1.0
O O17 4 0.1669 0.0026 0.9402 1.0
O O18 4 0.2016 0.5181 0.7651 1.0
O O19 4 0.2246 0.2279 0.1014 1.0
O O20 4 0.2455 0.6450 0.9591 1.0
]
|
[0.199,0.198,0.402,0.298,0.21,0.339,0.427,0.427,0.334,0.339,0.264,0.455,0.455,0.506,0.36,0.36,0.3,0.3,0.313,0.505,1.0,0.947,0.892,0.868,0.438,0.427,0.42,0.419,0.417,0.416,0.376,0.375,0.371,0.369,0.295,0.293,0.271,0.268,0.257,0.256]
|
COD
|
2103615
|
F2Zn
|
data_[Zn2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7038]
_cell_length_b [4.7038]
_cell_length_c [3.1336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [ZnF2]
_chemical_formula_sum '[Zn2 F4]'
_cell_volume [69.3332]
_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 0.0000 0.0000 0.0000 1
F F1 4 0.1965 0.8035 0.5000 1
]
|
[0.425,0.382,0.805,0.693,0.582,0.298,0.582,0.944,0.909,0.741,0.425,0.978,0.884,0.884,0.909,0.693,0.613,0.439,0.537,0.987,1.0,0.985,0.902,0.854,0.821,0.711,0.662,0.64,0.577,0.574,0.484,0.482,0.453,0.437,0.433,0.404,0.395,0.392,0.249,0.181]
|
COD
|
2222345
|
C16H14O4
|
data_[H56C64O16]
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 [Pbca]
_cell_length_a [5.9752]
_cell_length_b [29.7090]
_cell_length_c [7.1358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7(C4O)2]
_chemical_formula_sum '[H56 C64 O16]'
_cell_volume [1266.7274]
_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 0.0143 0.0819 0.8675 1.0
H H1 8 0.0318 0.7272 0.6324 1.0
H H2 8 0.0791 0.1272 0.3806 1.0
H H3 8 0.1055 0.7174 0.4207 1.0
H H4 8 0.1572 0.0092 0.8706 1.0
H H5 8 0.2195 0.0542 0.3726 1.0
H H6 8 0.2292 0.2052 0.5896 1.0
C C7 8 0.0075 0.6031 0.0698 1.0
C C8 8 0.0457 0.5234 0.9992 1.0
C C9 8 0.0766 0.0596 0.4264 1.0
C C10 8 0.1139 0.7066 0.5502 1.0
C C11 8 0.1579 0.0764 0.9198 1.0
C C12 8 0.1961 0.1590 0.9997 1.0
C C13 8 0.2179 0.6119 0.9940 1.0
C C14 8 0.2434 0.0330 0.9223 1.0
O O15 8 0.0155 0.6621 0.5618 1.0
O O16 8 0.1972 0.6907 0.0569 1.0
]
|
[0.332,0.225,0.266,0.466,0.237,0.367,0.362,0.601,0.295,0.773,0.492,0.459,0.46,0.581,0.968,0.707,0.861,0.71,0.568,0.712,1.0,0.154,0.118,0.109,0.105,0.099,0.098,0.089,0.074,0.072,0.071,0.057,0.053,0.051,0.046,0.045,0.045,0.039,0.039,0.039]
|
COD
|
2008032
|
C7H4BrF2NO
|
data_[H16C28Br4N4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.5575]
_cell_length_b [11.4987]
_cell_length_c [15.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C7BrNOF2]
_chemical_formula_sum '[H16 C28 Br4 N4 O4 F8]'
_cell_volume [787.4424]
_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 0.0419 0.7725 0.1745 1.0
H H1 4 0.1884 0.5420 0.1011 1.0
H H2 4 0.2007 0.2416 0.9245 1.0
H H3 4 0.2159 0.2365 0.4427 1.0
C C4 4 0.0389 0.5928 0.5779 1.0
C C5 4 0.0449 0.7372 0.6877 1.0
C C6 4 0.0644 0.1986 0.8922 1.0
C C7 4 0.1591 0.4270 0.2039 1.0
C C8 4 0.1893 0.7407 0.8907 1.0
C C9 4 0.2424 0.5284 0.6232 1.0
C C10 4 0.2452 0.6771 0.7381 1.0
Br Br11 4 0.1005 0.0347 0.0324 1.0
N N12 4 0.1444 0.2825 0.3206 1.0
O O13 4 0.0793 0.2348 0.6073 1.0
F F14 4 0.0436 0.9878 0.2511 1.0
F F15 4 0.0476 0.3418 0.7822 1.0
]
|
[0.345,0.266,0.315,0.242,0.216,0.242,0.307,0.408,0.307,0.285,0.285,0.546,0.371,0.306,0.519,0.306,0.435,0.268,0.625,0.268,1.0,0.802,0.657,0.557,0.544,0.524,0.523,0.503,0.488,0.439,0.437,0.384,0.357,0.332,0.321,0.294,0.292,0.292,0.282,0.279]
|
COD
|
2242329
|
C6H4BrNS
|
data_[H16C24S4Br4N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7750]
_cell_length_b [7.2780]
_cell_length_c [11.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6SBrN]
_chemical_formula_sum '[H16 C24 S4 Br4 N4]'
_cell_volume [710.8496]
_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 0.0481 0.6907 0.0624 1.0
H H1 4 0.2280 0.1984 0.6366 1.0
H H2 4 0.3291 0.5071 0.5701 1.0
H H3 4 0.3626 0.6841 0.5063 1.0
C C4 4 0.0209 0.7483 0.9801 1.0
C C5 4 0.1273 0.6662 0.4581 1.0
C C6 4 0.1380 0.2468 0.1337 1.0
C C7 4 0.1426 0.1545 0.2356 1.0
C C8 4 0.3057 0.6396 0.5510 1.0
C C9 4 0.3637 0.7395 0.6774 1.0
S S10 4 0.0389 0.5740 0.2995 1.0
Br Br11 4 0.3188 0.1282 0.4093 1.0
N N12 4 0.4066 0.6838 0.2745 1.0
]
|
[0.718,0.514,0.337,0.293,0.255,0.268,0.488,0.322,0.514,0.524,0.473,0.506,0.167,0.556,0.448,0.37,0.904,0.807,0.595,0.49,1.0,0.918,0.753,0.719,0.708,0.686,0.635,0.635,0.613,0.578,0.569,0.537,0.516,0.498,0.476,0.466,0.462,0.45,0.449,0.436]
|
COD
|
2223418
|
C18H36CoF18N12O6P3
|
data_[Co3P9H108C54N36O18F54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [20.9911]
_cell_length_b [20.9911]
_cell_length_c [7.0156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoP3H36C18N12(OF3)6]
_chemical_formula_sum '[Co3 P9 H108 C54 N36 O18 F54]'
_cell_volume [2677.1077]
_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
[
Co Co0 3 0.0000 0.0000 0.0000 1.0
P P1 9 0.0000 0.5000 0.5000 1.0
H H2 18 0.0002 0.6954 0.4730 1.0
H H3 18 0.0129 0.4170 0.8863 1.0
H H4 18 0.0213 0.9055 0.6715 1.0
H H5 18 0.0311 0.1618 0.9347 1.0
H H6 18 0.0388 0.8086 0.2812 1.0
H H7 18 0.0810 0.2134 0.4464 1.0
C C8 18 0.0075 0.8716 0.1462 1.0
C C9 18 0.0287 0.1167 0.2899 1.0
C C10 18 0.0845 0.1818 0.3556 1.0
N N11 18 0.0314 0.9435 0.1576 1.0
N N12 18 0.0457 0.8531 0.2646 1.0
O O13 18 0.0152 0.6284 0.0464 1.0
F F14 18 0.0123 0.4669 0.3081 1.0
F F15 18 0.0432 0.4679 0.6174 1.0
F F16 18 0.0756 0.5748 0.4637 1.0
]
|
[0.536,0.421,0.632,0.609,0.836,0.406,0.815,0.177,0.438,0.684,0.829,0.983,0.9,0.872,0.863,0.249,0.41,0.358,0.837,0.581,1.0,0.711,0.71,0.652,0.64,0.572,0.525,0.385,0.356,0.329,0.299,0.296,0.291,0.286,0.265,0.263,0.258,0.238,0.221,0.192]
|
COD
|
2232081
|
C7H6BrNO2
|
data_[H24C28Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.0160]
_cell_length_b [14.6170]
_cell_length_c [4.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H6C7BrNO2]
_chemical_formula_sum '[H24 C28 Br4 N4 O8]'
_cell_volume [768.0589]
_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 0.0118 0.2575 0.6572 1.0
H H1 4 0.0271 0.1857 0.3726 1.0
H H2 4 0.0478 0.7314 0.8221 1.0
H H3 4 0.0496 0.4301 0.4135 1.0
H H4 4 0.1818 0.7847 0.3874 1.0
H H5 4 0.1855 0.2016 0.1034 1.0
C C6 4 0.0156 0.2492 0.4220 1.0
C C7 4 0.1030 0.3055 0.2844 1.0
C C8 4 0.1046 0.4002 0.3140 1.0
C C9 4 0.1847 0.2649 0.1252 1.0
C C10 4 0.1871 0.4507 0.1963 1.0
C C11 4 0.2326 0.9080 0.5313 1.0
C C12 4 0.2349 0.8145 0.4970 1.0
Br Br13 4 0.1149 0.9690 0.3613 1.0
N N14 4 0.1794 0.5505 0.2441 1.0
O O15 4 0.1192 0.5797 0.4510 1.0
O O16 4 0.2367 0.5997 0.1100 1.0
]
|
[0.504,0.504,0.528,0.528,0.553,0.134,0.822,0.237,0.822,0.237,0.549,0.642,0.549,0.203,0.265,0.203,0.336,0.304,0.389,0.762,1.0,0.962,0.368,0.357,0.318,0.249,0.244,0.238,0.236,0.234,0.201,0.201,0.199,0.197,0.195,0.186,0.182,0.18,0.171,0.167]
|
COD
|
2105139
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [2.9704]
_cell_length_b [8.9926]
_cell_length_c [12.2721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [322.3298]
_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 0.0225 0.5118 0.2909 1.0
Cu Cu1 4 0.4020 0.7381 0.1067 1.0
C C2 4 0.4158 0.7168 0.8584 1.0
O O3 4 0.0620 0.1060 0.3520 1.0
O O4 4 0.1220 0.1142 0.9280 1.0
O O5 4 0.2962 0.6500 0.9411 1.0
O O6 4 0.4288 0.6454 0.7684 1.0
O O7 4 0.4940 0.1436 0.1310 1.0
]
|
[0.737,0.737,0.737,0.737,0.737,0.737,0.866,0.866,0.707,0.707,0.707,0.707,0.866,0.445,0.445,0.707,0.707,0.234,0.234,0.941,1.0,0.997,0.798,0.798,0.675,0.674,0.58,0.578,0.501,0.499,0.472,0.453,0.417,0.38,0.378,0.373,0.361,0.317,0.316,0.313]
|
COD
|
2300463
|
C7H8FN3S
|
data_[H32C28S4N12F4]
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 [11.9470]
_cell_length_b [5.5093]
_cell_length_c [12.4564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SN3F]
_chemical_formula_sum '[H32 C28 S4 N12 F4]'
_cell_volume [819.5094]
_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 0.0489 0.7090 0.5452 1.0
H H1 4 0.0911 0.1080 0.5792 1.0
H H2 4 0.1641 0.5540 0.1405 1.0
H H3 4 0.2321 0.1491 0.2211 1.0
H H4 4 0.2440 0.0080 0.4267 1.0
H H5 4 0.3337 0.1024 0.0636 1.0
H H6 4 0.3642 0.5219 0.3382 1.0
H H7 4 0.4645 0.0282 0.6801 1.0
C C8 4 0.1460 0.7342 0.4236 1.0
C C9 4 0.2794 0.0122 0.2128 1.0
C C10 4 0.2886 0.6603 0.7939 1.0
C C11 4 0.3391 0.5149 0.6194 1.0
C C12 4 0.3577 0.6388 0.2823 1.0
C C13 4 0.4063 0.7164 0.6100 1.0
C C14 4 0.4174 0.6088 0.1891 1.0
S S15 4 0.0953 0.0081 0.8535 1.0
N N16 4 0.0997 0.6998 0.0157 1.0
N N17 4 0.1445 0.5018 0.0756 1.0
N N18 4 0.2301 0.6254 0.8904 1.0
F F19 4 0.4655 0.7454 0.5195 1.0
]
|
[0.396,0.565,0.615,0.197,0.576,0.406,0.838,0.52,0.756,0.367,0.365,0.38,0.446,0.604,0.986,0.576,0.232,0.254,0.312,0.565,1.0,0.952,0.681,0.576,0.475,0.462,0.377,0.358,0.288,0.287,0.287,0.283,0.275,0.272,0.261,0.239,0.22,0.207,0.198,0.194]
|
COD
|
2014612
|
Ca2FN
|
data_[Ca32N16F15.968]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0215]
_cell_length_b [10.0215]
_cell_length_c [10.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca32N16F15.968]
_chemical_formula_sum '[Ca32 N16 F15.968]'
_cell_volume [1006.4639]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 32 0.1151 0.1151 0.8849 1.0
N N1 16 0.1250 0.1250 0.1250 1.0
F F2 16 0.1250 0.1250 0.6250 0.913
F F3 8 0.0000 0.0000 0.5000 0.17
]
|
[0.715,0.843,0.715,0.343,0.935,0.523,0.927,0.988,0.523,0.804,0.866,0.804,0.17,0.965,0.398,0.935,0.435,0.74,0.681,0.573,1.0,0.69,0.473,0.268,0.149,0.047,0.037,0.022,0.021,0.018,0.011,0.003,0.003,0.002,0.002,0.001,0.0,0.0,0.0,-0.0]
|
COD
|
2220543
|
C7H5ClN2O3
|
data_[H20C28N8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8490]
_cell_length_b [7.5470]
_cell_length_c [13.7462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N2ClO3]
_chemical_formula_sum '[H20 C28 N8 Cl4 O12]'
_cell_volume [810.6956]
_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 0.0137 0.2144 0.1591 1.0
H H1 4 0.0581 0.0998 0.0880 1.0
H H2 4 0.1591 0.7260 0.7779 1.0
H H3 4 0.3629 0.6004 0.7448 1.0
H H4 4 0.4902 0.1681 0.9112 1.0
C C5 4 0.1831 0.6254 0.4668 1.0
C C6 4 0.2709 0.7201 0.8346 1.0
C C7 4 0.3085 0.7098 0.4397 1.0
C C8 4 0.3922 0.6454 0.8143 1.0
C C9 4 0.3973 0.2076 0.5015 1.0
C C10 4 0.4406 0.1359 0.6033 1.0
C C11 4 0.4784 0.7160 0.5196 1.0
N N12 4 0.0176 0.6493 0.3985 1.0
N N13 4 0.2207 0.2076 0.4104 1.0
Cl Cl14 4 0.2954 0.0416 0.6400 1.0
O O15 4 0.1165 0.1130 0.4112 1.0
O O16 4 0.1933 0.1932 0.8323 1.0
O O17 4 0.2322 0.5331 0.5500 1.0
]
|
[0.288,0.263,0.309,0.162,0.333,0.611,0.526,0.289,0.327,0.535,0.433,0.477,0.391,0.262,0.455,0.252,0.592,0.318,0.559,0.601,1.0,0.717,0.385,0.361,0.298,0.297,0.295,0.278,0.275,0.269,0.248,0.242,0.198,0.184,0.179,0.154,0.154,0.147,0.137,0.129]
|
COD
|
2203512
|
C13H10Br2N2O
|
data_[H40C52Br8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.7010]
_cell_length_b [4.5510]
_cell_length_c [9.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C13Br2N2O]
_chemical_formula_sum '[H40 C52 Br8 N8 O4]'
_cell_volume [1249.1416]
_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 0.0333 0.1950 0.3116 1.0
H H1 8 0.0372 0.3816 0.0069 1.0
H H2 8 0.1026 0.4274 0.6363 1.0
H H3 8 0.1250 0.1185 0.3137 1.0
H H4 8 0.1903 0.0632 0.9475 1.0
C C5 8 0.0683 0.3188 0.9936 1.0
C C6 8 0.0747 0.1162 0.8972 1.0
C C7 8 0.1070 0.4313 0.0710 1.0
C C8 8 0.1203 0.0209 0.8795 1.0
C C9 8 0.1524 0.3333 0.0513 1.0
C C10 8 0.1592 0.1302 0.9585 1.0
C C11 4 0.0000 0.1530 0.7500 1.0
Br Br12 8 0.2057 0.4809 0.1608 1.0
N N13 8 0.0351 0.0067 0.3174 1.0
O O14 4 0.0000 0.4183 0.7500 1.0
]
|
[0.947,0.266,0.305,0.199,0.699,0.718,0.978,0.579,0.963,0.243,0.745,0.687,0.692,0.367,0.495,0.413,0.256,0.931,0.629,0.428,1.0,0.565,0.467,0.42,0.221,0.216,0.205,0.199,0.154,0.11,0.101,0.091,0.08,0.08,0.079,0.078,0.072,0.067,0.064,0.063]
|
COD
|
2223530
|
C16H18N2S2
|
data_[H36C32S4N4]
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 [6.2173]
_cell_length_b [7.4999]
_cell_length_c [17.4907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8SN]
_chemical_formula_sum '[H36 C32 S4 N4]'
_cell_volume [792.6721]
_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 0.0194 0.5370 0.6104 1.0
H H1 4 0.0729 0.2050 0.4689 1.0
H H2 4 0.2098 0.1790 0.0338 1.0
H H3 4 0.2270 0.0580 0.9140 1.0
H H4 4 0.2457 0.2180 0.7107 1.0
H H5 4 0.2542 0.6530 0.5152 1.0
H H6 4 0.3270 0.5450 0.1090 1.0
H H7 4 0.3730 0.7390 0.7160 1.0
H H8 4 0.4390 0.6691 0.9570 1.0
C C9 4 0.0773 0.1811 0.9929 1.0
C C10 4 0.1039 0.0366 0.9347 1.0
C C11 4 0.1217 0.6473 0.4728 1.0
C C12 4 0.3052 0.2103 0.2547 1.0
C C13 4 0.3153 0.6414 0.9177 1.0
C C14 4 0.3483 0.5060 0.8625 1.0
C C15 4 0.4557 0.5731 0.1419 1.0
C C16 4 0.4832 0.6968 0.2041 1.0
S S17 4 0.1329 0.0728 0.2899 1.0
N N18 4 0.1310 0.7153 0.9144 1.0
]
|
[0.221,0.218,0.207,0.267,0.544,0.22,0.401,0.317,0.315,0.504,0.366,0.623,0.524,0.318,0.27,0.431,0.35,0.375,0.36,0.284,1.0,0.761,0.749,0.453,0.442,0.37,0.324,0.318,0.287,0.253,0.251,0.249,0.246,0.245,0.223,0.201,0.192,0.181,0.167,0.16]
|
COD
|
2105138
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [2.9827]
_cell_length_b [9.0153]
_cell_length_c [12.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [325.4919]
_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 0.0241 0.5108 0.2894 1.0
Cu Cu1 4 0.4004 0.7371 0.1071 1.0
C C2 4 0.4832 0.7139 0.8636 1.0
O O3 4 0.0710 0.1049 0.3550 1.0
O O4 4 0.1220 0.1167 0.9280 1.0
O O5 4 0.2770 0.6525 0.9350 1.0
O O6 4 0.4254 0.6448 0.7707 1.0
O O7 4 0.4730 0.1443 0.1310 1.0
]
|
[0.734,0.734,0.734,0.734,0.862,0.862,0.862,0.233,0.233,0.444,0.444,0.34,0.34,0.937,0.937,0.363,0.784,0.273,0.273,0.784,1.0,0.993,0.988,0.981,0.778,0.769,0.545,0.499,0.469,0.392,0.385,0.373,0.358,0.355,0.349,0.313,0.301,0.296,0.292,0.282]
|
COD
|
1560871
|
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 [8.7270]
_cell_length_b [8.9200]
_cell_length_c [12.9490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1008.0040]
_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 0.2772 0.6903 0.4989 1.0
P P1 4 0.0062 0.5027 0.6723 1.0
P P2 4 0.2282 0.0510 0.6644 1.0
P P3 4 0.2444 0.0470 0.3347 1.0
P P4 4 0.3146 0.2448 0.9999 1.0
P P5 4 0.4930 0.0049 0.7976 1.0
O O6 4 0.0795 0.6233 0.6131 1.0
O O7 4 0.0816 0.6175 0.3792 1.0
O O8 4 0.0934 0.0829 0.7391 1.0
O O9 4 0.1309 0.0807 0.2441 1.0
O O10 4 0.2067 0.1865 0.5892 1.0
O O11 4 0.2218 0.5949 0.8888 1.0
O O12 4 0.2221 0.1907 0.4016 1.0
O O13 4 0.2317 0.5966 0.1150 1.0
O O14 4 0.2905 0.0815 0.0004 1.0
O O15 4 0.3749 0.0964 0.7267 1.0
O O16 4 0.4070 0.0746 0.2896 1.0
O O17 4 0.4121 0.6170 0.3508 1.0
O O18 4 0.4142 0.6179 0.6483 1.0
O O19 4 0.4695 0.1872 0.5043 1.0
]
|
[0.568,0.341,0.522,0.67,0.465,0.911,0.91,0.671,0.632,0.703,0.26,0.89,0.471,0.471,0.522,0.811,0.679,0.968,0.579,0.868,1.0,0.975,0.914,0.809,0.758,0.668,0.59,0.586,0.547,0.54,0.536,0.473,0.47,0.463,0.453,0.434,0.398,0.396,0.396,0.376]
|
COD
|
2103457
|
K2O12P3TiYb
|
data_[K8Yb4Ti4.0P12O48]
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
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.0939]
_cell_length_b [10.0939]
_cell_length_c [10.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2YbTi(PO4)3]
_chemical_formula_sum '[K8 Yb4 Ti4.0 P12 O48]'
_cell_volume [1028.4353]
_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 0.0454 0.5454 0.9546 1.0
K K1 4 0.1804 0.8196 0.3196 1.0
Yb Yb2 4 0.1670 0.1670 0.1670 0.643
Ti Ti3 4 0.1670 0.1670 0.1670 0.357
Yb Yb4 4 0.1015 0.3985 0.6015 0.357
Ti Ti5 4 0.1015 0.3985 0.6015 0.643
P P6 12 0.0146 0.7100 0.6274 1.0
O O7 12 0.0051 0.5704 0.2720 1.0
O O8 12 0.0144 0.5646 0.6694 1.0
O O9 12 0.0474 0.2924 0.7636 1.0
O O10 12 0.0972 0.3469 0.2412 1.0
]
|
[0.31,0.31,0.369,0.369,0.488,0.488,0.693,0.693,0.539,0.709,0.709,0.218,0.79,0.897,0.519,0.509,0.498,0.897,0.509,0.624,1.0,0.728,0.629,0.626,0.51,0.497,0.471,0.467,0.424,0.423,0.422,0.398,0.378,0.361,0.351,0.345,0.345,0.334,0.331,0.328]
|
COD
|
2232628
|
C8H8ClNO
|
data_[H32C32N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9170]
_cell_length_b [6.0330]
_cell_length_c [26.6800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C8NClO]
_chemical_formula_sum '[H32 C32 N4 Cl4 O4]'
_cell_volume [791.4425]
_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 0.0040 0.6130 0.7811 1.0
H H1 4 0.0093 0.0195 0.3228 1.0
H H2 4 0.0100 0.0414 0.0738 1.0
H H3 4 0.1222 0.2633 0.8272 1.0
H H4 4 0.1560 0.4638 0.8639 1.0
H H5 4 0.1676 0.7622 0.5289 1.0
H H6 4 0.1921 0.2815 0.6324 1.0
H H7 4 0.2250 0.7140 0.7485 1.0
C C8 4 0.0360 0.7592 0.3697 1.0
C C9 4 0.0575 0.4626 0.1472 1.0
C C10 4 0.0697 0.1779 0.0857 1.0
C C11 4 0.1368 0.4927 0.2984 1.0
C C12 4 0.1530 0.5017 0.5763 1.0
C C13 4 0.2380 0.7049 0.5585 1.0
C C14 4 0.2473 0.6323 0.3409 1.0
C C15 4 0.2475 0.5822 0.1206 1.0
N N16 4 0.1788 0.6234 0.7735 1.0
Cl Cl17 4 0.0855 0.8509 0.9580 1.0
O O18 4 0.1073 0.9851 0.2119 1.0
]
|
[0.22,0.273,0.32,0.32,0.34,0.348,0.45,0.27,0.27,0.369,0.369,0.337,0.552,0.299,0.299,0.259,0.519,0.519,0.561,0.561,1.0,0.603,0.566,0.56,0.529,0.502,0.392,0.347,0.341,0.335,0.327,0.269,0.258,0.255,0.252,0.237,0.202,0.2,0.197,0.197]
|
COD
|
2014395
|
C2H3N3S
|
data_[H12C8S4N12]
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 [5.5718]
_cell_length_b [13.4573]
_cell_length_c [6.5191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C2SN3]
_chemical_formula_sum '[H12 C8 S4 N12]'
_cell_volume [407.8255]
_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 0.1897 0.5178 0.7515 1.0
H H1 4 0.2192 0.5705 0.9769 1.0
H H2 4 0.2400 0.7090 0.4690 1.0
C C3 4 0.1437 0.0926 0.8254 1.0
C C4 4 0.3985 0.6707 0.4974 1.0
S S5 4 0.2995 0.1638 0.7046 1.0
N N6 4 0.1249 0.5564 0.8172 1.0
N N7 4 0.3126 0.0792 0.0659 1.0
N N8 4 0.4214 0.6246 0.3349 1.0
]
|
[0.871,0.659,0.767,0.976,0.373,0.487,0.545,0.587,0.304,0.307,0.409,0.146,0.82,0.233,0.671,0.566,0.577,0.587,0.486,0.224,1.0,0.925,0.731,0.393,0.382,0.382,0.373,0.371,0.286,0.283,0.276,0.256,0.253,0.249,0.242,0.23,0.225,0.223,0.213,0.212]
|
COD
|
2105676
|
C10H10O2
|
data_[H40C40O8]
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 [8.0270]
_cell_length_b [5.4830]
_cell_length_c [19.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5O]
_chemical_formula_sum '[H40 C40 O8]'
_cell_volume [803.3961]
_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 0.0030 0.1301 0.5694 1
H H1 4 0.0334 0.6628 0.6245 1
H H2 4 0.0342 0.0013 0.7094 1
H H3 4 0.1043 0.6789 0.5030 1
H H4 4 0.1719 0.6946 0.4295 1
H H5 4 0.2547 0.1751 0.1672 1
H H6 4 0.2564 0.0034 0.8359 1
H H7 4 0.3764 0.1770 0.0027 1
H H8 4 0.3782 0.6871 0.0992 1
H H9 4 0.4718 0.1738 0.2927 1
C C10 4 0.1230 0.7009 0.9635 1
C C11 4 0.1310 0.6459 0.2276 1
C C12 4 0.1312 0.6625 0.6800 1
C C13 4 0.2508 0.0010 0.4977 1
C C14 4 0.2534 0.0258 0.2038 1
C C15 4 0.2545 0.6444 0.2988 1
C C16 4 0.3743 0.5201 0.0698 1
C C17 4 0.3769 0.0268 0.2755 1
C C18 4 0.3774 0.6645 0.8235 1
C C19 4 0.4923 0.1722 0.6007 1
O O20 4 0.2431 0.1916 0.4584 1
O O21 4 0.4920 0.1328 0.0635 1
]
|
[-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
|
2201928
|
C6H6N4S2
|
data_[H12C12S4N8]
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 [5.1510]
_cell_length_b [11.4680]
_cell_length_c [8.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3SN2]
_chemical_formula_sum '[H12 C12 S4 N8]'
_cell_volume [386.7817]
_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 0.2019 0.5477 0.3164 1.0
H H1 4 0.3420 0.2194 0.1012 1.0
H H2 4 0.4714 0.2015 0.9813 1.0
C C3 4 0.0425 0.0087 0.7874 1.0
C C4 4 0.0571 0.5310 0.5944 1.0
C C5 4 0.3363 0.6695 0.8250 1.0
S S6 4 0.1375 0.6045 0.9157 1.0
N N7 4 0.2753 0.6232 0.6585 1.0
N N8 4 0.4624 0.2394 0.0724 1.0
]
|
[0.363,0.315,0.5,0.524,0.253,0.518,0.433,0.6,0.408,0.401,0.945,0.76,0.726,0.229,0.843,0.807,0.368,0.424,0.655,0.707,1.0,0.871,0.692,0.612,0.531,0.503,0.474,0.441,0.4,0.388,0.386,0.385,0.384,0.378,0.368,0.363,0.348,0.346,0.34,0.316]
|
COD
|
2202990
|
C10H8CdCl2N2
|
data_[Cd4H32C40N8Cl8]
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 [C2/c]
_cell_length_a [17.5517]
_cell_length_b [9.3166]
_cell_length_c [7.1710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH8C10(NCl)2]
_chemical_formula_sum '[Cd4 H32 C40 N8 Cl8]'
_cell_volume [1095.7563]
_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 0.0865 0.7500 1.0
H H1 8 0.0623 0.3634 0.3440 1.0
H H2 8 0.1737 0.1989 0.0736 1.0
H H3 8 0.1949 0.3762 0.5681 1.0
H H4 8 0.2486 0.0977 0.8172 1.0
C C5 8 0.0426 0.4218 0.8253 1.0
C C6 8 0.0861 0.4518 0.3904 1.0
C C7 8 0.1513 0.2879 0.0256 1.0
C C8 8 0.1646 0.4596 0.5242 1.0
C C9 8 0.1982 0.4094 0.0928 1.0
N N10 8 0.0746 0.2934 0.8936 1.0
Cl Cl11 8 0.0931 0.0832 0.5119 1.0
]
|
[0.566,0.729,0.295,0.505,0.985,0.5,0.896,0.773,0.674,0.308,0.62,0.487,0.679,0.244,0.787,0.524,0.733,0.65,0.677,0.322,1.0,0.445,0.438,0.321,0.283,0.243,0.238,0.223,0.218,0.216,0.213,0.192,0.191,0.189,0.188,0.168,0.162,0.157,0.146,0.146]
|
COD
|
2203357
|
F5H2NaOU
|
data_[Na8U8H8O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.9928]
_cell_length_b [8.7617]
_cell_length_c [15.0426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NaUHOF5]
_chemical_formula_sum '[Na8 U8 H8 O8 F40]'
_cell_volume [921.6423]
_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
[
Na Na0 8 0.2046 0.1401 0.6842 1.0
U U1 8 0.1640 0.3312 0.4604 1.0
H H2 8 0.0566 0.3992 0.7905 1.0
O O3 4 0.0000 0.0396 0.2500 1.0
O O4 4 0.0000 0.3446 0.7500 1.0
F F5 8 0.0123 0.2010 0.9267 1.0
F F6 8 0.0845 0.4963 0.5764 1.0
F F7 8 0.1371 0.2144 0.0803 1.0
F F8 8 0.1533 0.3346 0.3172 1.0
F F9 8 0.2092 0.0735 0.4332 1.0
]
|
[0.523,0.707,0.556,0.423,0.562,0.573,0.61,0.485,0.67,0.919,0.573,0.299,0.558,0.312,0.537,0.489,0.274,0.66,0.597,0.524,1.0,0.88,0.838,0.776,0.755,0.748,0.743,0.727,0.7,0.663,0.657,0.631,0.616,0.596,0.581,0.536,0.534,0.485,0.482,0.479]
|
COD
|
2200734
|
C2H4N2O2
|
data_[H16C8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5459]
_cell_length_b [10.3058]
_cell_length_c [6.8702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2CNO]
_chemical_formula_sum '[H16 C8 N8 O8]'
_cell_volume [386.5435]
_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 0.0020 0.1280 0.0390 1.0
H H1 4 0.0110 0.6611 0.9660 1.0
H H2 4 0.2460 0.1500 0.6460 1.0
H H3 4 0.3120 0.0090 0.1830 1.0
C C4 4 0.1383 0.1733 0.0997 1.0
C C5 4 0.3280 0.0958 0.1851 1.0
N N6 4 0.1251 0.2013 0.5940 1.0
N N7 4 0.4537 0.6442 0.2181 1.0
O O8 4 0.2874 0.5659 0.1466 1.0
O O9 4 0.4190 0.7367 0.7001 1.0
]
|
[0.418,0.317,0.308,0.191,0.331,0.293,0.539,0.18,0.514,0.611,0.552,0.372,0.432,0.551,0.586,0.637,0.429,0.836,0.415,0.688,1.0,0.979,0.837,0.693,0.621,0.571,0.571,0.346,0.343,0.316,0.314,0.28,0.275,0.246,0.24,0.238,0.217,0.215,0.205,0.199]
|
COD
|
2012657
|
C6H7NO3S
|
data_[H28C24S4N4O12]
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 [Pca2_1]
_cell_length_a [7.5113]
_cell_length_b [7.2791]
_cell_length_c [13.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H7C6SNO3]
_chemical_formula_sum '[H28 C24 S4 N4 O12]'
_cell_volume [759.8802]
_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 0.0530 0.1794 0.2889 1.0
H H1 4 0.0992 0.6789 0.8012 1.0
H H2 4 0.1247 0.8735 0.8041 1.0
H H3 4 0.1320 0.4583 0.4148 1.0
H H4 4 0.1381 0.9566 0.1274 1.0
H H5 4 0.1872 0.4793 0.5813 1.0
H H6 4 0.1880 0.9817 0.9613 1.0
C C7 4 0.0293 0.7657 0.9245 1.0
C C8 4 0.0316 0.2614 0.6190 1.0
C C9 4 0.0796 0.3731 0.4581 1.0
C C10 4 0.0816 0.8741 0.0841 1.0
C C11 4 0.1114 0.3859 0.5568 1.0
C C12 4 0.1118 0.8887 0.9859 1.0
S S13 4 0.0853 0.2660 0.7433 1.0
N N14 4 0.0522 0.7836 0.8205 1.0
O O15 4 0.0757 0.7702 0.2971 1.0
O O16 4 0.1674 0.4443 0.7607 1.0
O O17 4 0.2175 0.1177 0.7553 1.0
]
|
[0.285,0.432,0.285,0.201,0.201,0.263,0.381,0.141,0.494,0.281,0.281,0.272,0.3,0.3,0.545,0.545,0.559,0.861,0.559,0.861,1.0,0.998,0.997,0.919,0.918,0.743,0.639,0.534,0.5,0.459,0.458,0.432,0.342,0.339,0.319,0.311,0.3,0.299,0.298,0.291]
|
COD
|
2008963
|
C4H13ClN2
|
data_[H104C32N16Cl8]
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 [Pbca]
_cell_length_a [9.8615]
_cell_length_b [10.6446]
_cell_length_c [13.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C4N2Cl]
_chemical_formula_sum '[H104 C32 N16 Cl8]'
_cell_volume [1433.0005]
_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 0.0269 0.6036 0.0593 1.0
H H1 8 0.0592 0.7089 0.2065 1.0
H H2 8 0.0641 0.6402 0.4808 1.0
H H3 8 0.0705 0.5839 0.7420 1.0
H H4 8 0.0717 0.1560 0.5209 1.0
H H5 8 0.0750 0.0871 0.7375 1.0
H H6 8 0.0799 0.2130 0.2725 1.0
H H7 8 0.0809 0.5667 0.5795 1.0
H H8 8 0.1299 0.1048 0.4218 1.0
H H9 8 0.1577 0.6940 0.5636 1.0
H H10 8 0.1671 0.0666 0.8846 1.0
H H11 8 0.1969 0.1340 0.9844 1.0
H H12 8 0.2484 0.1931 0.8860 1.0
C C13 8 0.0445 0.2195 0.9069 1.0
C C14 8 0.0559 0.1489 0.4518 1.0
C C15 8 0.0756 0.6486 0.5503 1.0
C C16 8 0.1764 0.1466 0.9163 1.0
N N17 8 0.0019 0.6364 0.7668 1.0
N N18 8 0.0160 0.2424 0.7983 1.0
Cl Cl19 8 0.2498 0.5911 0.2116 1.0
]
|
[0.405,0.283,0.431,0.374,0.273,0.351,0.307,0.198,0.29,0.44,0.592,0.381,0.452,0.876,0.363,0.185,0.144,0.657,0.303,0.286,1.0,0.796,0.765,0.717,0.693,0.693,0.527,0.504,0.504,0.486,0.439,0.369,0.34,0.338,0.305,0.304,0.284,0.28,0.275,0.261]
|
COD
|
2108880
|
C6H9N3O2
|
data_[H36C24N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1521]
_cell_length_b [7.2228]
_cell_length_c [18.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C6N3O2]
_chemical_formula_sum '[H36 C24 N12 O8]'
_cell_volume [701.2340]
_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 0.0097 0.3110 0.3610 1.0
H H1 4 0.0166 0.8424 0.6292 1.0
H H2 4 0.0255 0.1788 0.6560 1.0
H H3 4 0.0312 0.8466 0.4798 1.0
H H4 4 0.0391 0.3799 0.2768 1.0
H H5 4 0.1214 0.6799 0.2057 1.0
H H6 4 0.1517 0.0046 0.8908 1.0
H H7 4 0.1624 0.1834 0.1600 1.0
H H8 4 0.2222 0.3459 0.5419 1.0
C C9 4 0.0634 0.4201 0.5166 1.0
C C10 4 0.0648 0.0272 0.7546 1.0
C C11 4 0.1660 0.0839 0.6806 1.0
C C12 4 0.1959 0.0392 0.0609 1.0
C C13 4 0.2018 0.9214 0.4951 1.0
C C14 4 0.2043 0.9115 0.6334 1.0
N N15 4 0.0323 0.4395 0.4469 1.0
N N16 4 0.0833 0.8135 0.1883 1.0
N N17 4 0.1293 0.0025 0.9467 1.0
O O18 4 0.1758 0.5021 0.7401 1.0
O O19 4 0.2306 0.0058 0.8021 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
|
2231893
|
C14H18O6
|
data_[H18C14O6]
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 [4.8389]
_cell_length_b [6.6300]
_cell_length_c [11.4060]
_cell_angle_alpha [83.0670]
_cell_angle_beta [81.2490]
_cell_angle_gamma [71.0950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7O3]
_chemical_formula_sum '[H18 C14 O6]'
_cell_volume [341.1577]
_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 0.1035 0.9629 0.7724 1.0
H H1 2 0.1744 0.6355 0.1417 1.0
H H2 2 0.1775 0.1394 0.9712 1.0
H H3 2 0.1829 0.5317 0.5491 1.0
H H4 2 0.2126 0.8667 0.6484 1.0
H H5 2 0.3448 0.3480 0.2837 1.0
H H6 2 0.3910 0.6080 0.8027 1.0
H H7 2 0.4016 0.9745 0.3730 1.0
H H8 2 0.4464 0.1415 0.7425 1.0
C C9 2 0.1047 0.5809 0.0850 1.0
C C10 2 0.1059 0.2846 0.9829 1.0
C C11 2 0.2114 0.3636 0.0678 1.0
C C12 2 0.2231 0.2666 0.6002 1.0
C C13 2 0.2761 0.9089 0.7157 1.0
C C14 2 0.4100 0.0856 0.6736 1.0
C C15 2 0.4877 0.7147 0.7734 1.0
O O16 2 0.0309 0.2476 0.5484 1.0
O O17 2 0.2844 0.4427 0.5945 1.0
O O18 2 0.4183 0.2151 0.1304 1.0
]
|
[0.535,0.485,0.575,0.387,0.93,0.519,0.432,0.398,0.601,0.591,0.462,0.911,0.925,0.509,0.486,0.853,0.616,0.477,0.57,0.552,1.0,0.975,0.888,0.852,0.781,0.741,0.736,0.731,0.676,0.663,0.653,0.603,0.592,0.533,0.488,0.478,0.457,0.453,0.45,0.447]
|
COD
|
2215615
|
C14H32CoN10O4S2
|
data_[Co2H64C28S4N20O8]
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
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 [P4_2/mnm]
_cell_length_a [9.4846]
_cell_length_b [9.4846]
_cell_length_c [13.7339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CoH32C14S2(N5O2)2]
_chemical_formula_sum '[Co2 H64 C28 S4 N20 O8]'
_cell_volume [1235.4692]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 16 0.0230 0.4280 0.4090 1.0
H H2 16 0.0430 0.7430 0.2880 1.0
H H3 16 0.1010 0.2114 0.1190 1.0
H H4 16 0.1500 0.6790 0.2070 1.0
C C5 16 0.0747 0.6598 0.2495 1.0
C C6 8 0.0000 0.5000 0.1287 1.0
C C7 4 0.2427 0.7573 0.0000 1.0
S S8 4 0.1365 0.1365 0.5000 1.0
N N9 16 0.0440 0.3802 0.1879 1.0
N N10 4 0.1560 0.8440 0.0000 1.0
O O11 8 0.1099 0.1099 0.1062 1.0
]
|
[0.205,0.288,0.208,0.448,0.485,0.472,0.489,0.608,0.592,0.295,0.54,0.261,0.329,0.437,0.126,0.627,0.657,0.378,0.443,0.472,1.0,0.537,0.465,0.352,0.333,0.332,0.326,0.304,0.264,0.263,0.253,0.25,0.246,0.209,0.204,0.2,0.193,0.168,0.165,0.142]
|
COD
|
2221956
|
C6H6N6O3
|
data_[H48C48N48O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4000]
_cell_length_b [4.8981]
_cell_length_c [19.1350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2C2N2O]
_chemical_formula_sum '[H48 C48 N48 O24]'
_cell_volume [1736.0838]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0161 0.0411 0.3408 1.0
H H1 8 0.0395 0.2039 0.4615 1.0
H H2 8 0.0831 0.3229 0.8283 1.0
H H3 8 0.1239 0.0055 0.5623 1.0
H H4 8 0.1711 0.4798 0.4371 1.0
H H5 8 0.1918 0.0846 0.7555 1.0
C C6 8 0.0518 0.0385 0.8841 1.0
C C7 8 0.0657 0.0571 0.4558 1.0
C C8 8 0.0917 0.2558 0.8768 1.0
C C9 8 0.1444 0.3730 0.9418 1.0
C C10 8 0.1573 0.7297 0.5139 1.0
C C11 8 0.2118 0.3818 0.0842 1.0
N N12 8 0.0874 0.3821 0.6456 1.0
N N13 8 0.1166 0.9420 0.5177 1.0
N N14 8 0.2046 0.1428 0.3423 1.0
N N15 8 0.2160 0.0624 0.8042 1.0
N N16 8 0.2323 0.2693 0.1530 1.0
N N17 8 0.2498 0.6092 0.0854 1.0
O O18 8 0.0554 0.4758 0.5804 1.0
O O19 8 0.0804 0.4759 0.7016 1.0
O O20 8 0.1296 0.8227 0.1547 1.0
]
|
[0.974,0.222,0.227,0.945,0.257,0.54,0.807,0.46,0.896,0.425,0.326,0.308,0.278,0.933,0.723,0.902,0.343,0.374,0.676,0.48,1.0,0.646,0.458,0.315,0.301,0.269,0.175,0.168,0.158,0.142,0.138,0.132,0.122,0.115,0.108,0.107,0.105,0.101,0.09,0.081]
|
COD
|
2014075
|
C7H4N2O2
|
data_[H16C28N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0127]
_cell_length_b [6.0320]
_cell_length_c [21.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C7(NO)2]
_chemical_formula_sum '[H16 C28 N8 O8]'
_cell_volume [658.8557]
_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 0.0540 0.3900 0.5854 1.0
H H1 4 0.1150 0.8940 0.7088 1.0
H H2 4 0.2250 0.3020 0.4667 1.0
H H3 4 0.2320 0.2000 0.8430 1.0
C C4 4 0.0023 0.7517 0.9006 1.0
C C5 4 0.0132 0.6431 0.2072 1.0
C C6 4 0.0281 0.9504 0.6733 1.0
C C7 4 0.1099 0.1565 0.6511 1.0
C C8 4 0.1724 0.3383 0.8574 1.0
C C9 4 0.2026 0.6394 0.9314 1.0
C C10 4 0.2173 0.5656 0.4091 1.0
N N11 4 0.0048 0.6846 0.4416 1.0
N N12 4 0.1867 0.7312 0.1823 1.0
O O13 4 0.0504 0.3726 0.0756 1.0
O O14 4 0.1083 0.0898 0.0158 1.0
]
|
[0.315,0.301,0.365,0.291,0.212,0.187,0.344,0.181,0.503,0.903,0.268,0.609,0.558,0.272,0.329,0.376,0.616,0.402,0.735,0.575,1.0,0.886,0.53,0.485,0.405,0.391,0.374,0.361,0.35,0.325,0.291,0.265,0.242,0.24,0.234,0.227,0.221,0.22,0.22,0.218]
|
COD
|
2011646
|
C6H18Al2Cl4O2Si2
|
data_[Al4Si4H36C12Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
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 [6.7860]
_cell_length_b [9.1740]
_cell_length_c [15.1740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSiH9C3Cl2O]
_chemical_formula_sum '[Al4 Si4 H36 C12 Cl8 O4]'
_cell_volume [914.2354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0353 0.5709 0.4285 1.0
Si Si1 4 0.1924 0.7354 0.6207 1.0
H H2 4 0.0281 0.5554 0.1593 1.0
H H3 4 0.0960 0.1150 0.4352 1.0
H H4 4 0.1143 0.1912 0.3452 1.0
H H5 4 0.2130 0.6054 0.7564 1.0
H H6 4 0.3081 0.6435 0.0025 1.0
H H7 4 0.3854 0.7234 0.7729 1.0
H H8 4 0.4103 0.5775 0.7230 1.0
H H9 4 0.4315 0.5847 0.0973 1.0
H H10 4 0.4874 0.7358 0.0619 1.0
C C11 4 0.0236 0.1417 0.3745 1.0
C C12 4 0.3150 0.6502 0.7316 1.0
C C13 4 0.3779 0.6705 0.0635 1.0
Cl Cl14 4 0.1556 0.2354 0.1393 1.0
Cl Cl15 4 0.2854 0.5224 0.3774 1.0
O O16 4 0.0920 0.5933 0.5506 1.0
]
|
[0.313,0.269,0.298,0.278,0.523,0.337,0.15,0.444,0.518,0.126,0.522,0.174,0.301,0.711,0.51,0.6,0.296,0.358,0.675,0.537,1.0,0.845,0.457,0.456,0.434,0.387,0.374,0.318,0.3,0.297,0.296,0.28,0.272,0.265,0.258,0.248,0.216,0.193,0.192,0.189]
|
COD
|
2203202
|
C4H2Cl2N4O2
|
data_[H16C32N32Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6670]
_cell_length_b [6.7080]
_cell_length_c [14.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HC2N2ClO]
_chemical_formula_sum '[H16 C32 N32 Cl16 O16]'
_cell_volume [1528.4589]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1046 0.4093 0.5114 1.0
H H1 8 0.1794 0.3770 0.4915 1.0
C C2 8 0.1143 0.9153 0.1166 1.0
C C3 8 0.1426 0.0922 0.1713 1.0
C C4 8 0.1633 0.8309 0.0706 1.0
C C5 8 0.2498 0.0985 0.1304 1.0
N N6 8 0.0358 0.1792 0.6017 1.0
N N7 8 0.1471 0.3373 0.5180 1.0
N N8 8 0.2117 0.8145 0.6805 1.0
N N9 8 0.2320 0.9327 0.0775 1.0
Cl Cl10 8 0.0935 0.2043 0.2365 1.0
Cl Cl11 8 0.1626 0.2773 0.8640 1.0
O O12 8 0.0195 0.0785 0.8951 1.0
O O13 8 0.0276 0.3556 0.5830 1.0
]
|
[0.24,0.227,0.188,0.716,0.307,0.803,0.924,0.523,0.43,0.807,0.323,0.824,0.275,0.996,0.164,0.293,0.317,0.63,0.489,0.226,1.0,0.267,0.221,0.188,0.181,0.149,0.142,0.138,0.12,0.115,0.099,0.082,0.073,0.072,0.07,0.069,0.069,0.066,0.066,0.062]
|
COD
|
2223743
|
AsH18NaO13Sr
|
data_[Na4Sr4As4O51.96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.6435]
_cell_length_b [10.6435]
_cell_length_c [10.6435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na4Sr4As4O51.96]
_chemical_formula_sum '[Na4 Sr4 As4 O51.96]'
_cell_volume [1205.7392]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1708 0.8292 0.3292 1.0
Sr Sr1 4 0.0550 0.0550 0.0550 1.0
As As2 4 0.0782 0.5782 0.9218 1.0
O O3 12 0.0027 0.4373 0.8668 0.1
O O4 12 0.0256 0.1931 0.6096 0.2
O O5 12 0.0489 0.2927 0.1307 1.0
O O6 12 0.0593 0.4377 0.8833 0.1
O O7 12 0.0791 0.3536 0.3937 1.0
O O8 12 0.0954 0.6814 0.8016 0.13
O O9 12 0.1085 0.2037 0.8566 1.0
O O10 12 0.0577 0.6488 0.0615 0.6
O O11 4 0.1700 0.6700 0.8300 0.6
]
|
[0.386,0.491,0.491,0.786,0.622,0.622,0.793,0.374,0.349,0.386,0.481,0.862,0.519,0.751,0.481,0.862,0.519,0.751,0.349,0.883,1.0,0.626,0.614,0.613,0.585,0.582,0.437,0.43,0.369,0.368,0.364,0.354,0.351,0.346,0.341,0.341,0.331,0.33,0.329,0.322]
|
COD
|
2216564
|
C9H9NO2
|
data_[H36C36N4O8]
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 [8.9290]
_cell_length_b [8.1865]
_cell_length_c [10.7583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9NO2]
_chemical_formula_sum '[H36 C36 N4 O8]'
_cell_volume [762.6192]
_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 0.0613 0.1742 0.9878 1.0
H H1 4 0.0718 0.0685 0.7188 1.0
H H2 4 0.0724 0.5556 0.1029 1.0
H H3 4 0.1593 0.5001 0.6597 1.0
H H4 4 0.2304 0.1767 0.3986 1.0
H H5 4 0.3240 0.1035 0.7401 1.0
H H6 4 0.3286 0.5425 0.1402 1.0
H H7 4 0.4245 0.5220 0.7444 1.0
H H8 4 0.4970 0.1976 0.4799 1.0
C C9 4 0.1196 0.5318 0.1943 1.0
C C10 4 0.1697 0.1646 0.0215 1.0
C C11 4 0.2280 0.0620 0.1235 1.0
C C12 4 0.2360 0.7133 0.3506 1.0
C C13 4 0.2703 0.2471 0.4691 1.0
C C14 4 0.2925 0.5107 0.2168 1.0
C C15 4 0.3857 0.0487 0.1738 1.0
C C16 4 0.4290 0.2410 0.0174 1.0
C C17 4 0.4882 0.1384 0.1214 1.0
N N18 4 0.3514 0.6218 0.3237 1.0
O O19 4 0.0981 0.6673 0.2738 1.0
O O20 4 0.2437 0.6772 0.9271 1.0
]
|
[0.354,0.268,0.354,0.244,0.332,0.272,0.241,0.413,0.53,0.626,0.701,0.521,0.688,0.204,0.442,0.428,0.401,0.294,0.354,0.599,1.0,0.806,0.737,0.664,0.652,0.554,0.486,0.307,0.301,0.241,0.216,0.204,0.192,0.188,0.182,0.171,0.166,0.151,0.147,0.141]
|
COD
|
2018201
|
C6H7NO2
|
data_[H126C108N18O36]
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 [R-3]
_cell_length_a [24.9344]
_cell_length_b [24.9344]
_cell_length_c [5.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H7C6NO2]
_chemical_formula_sum '[H126 C108 N18 O36]'
_cell_volume [2822.1758]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0207 0.2082 0.4602 1.0
H H1 18 0.0282 0.7252 0.5412 1.0
H H2 18 0.0309 0.2800 0.8628 1.0
H H3 18 0.0494 0.5338 0.8741 1.0
H H4 18 0.0534 0.9074 0.8842 1.0
H H5 18 0.0635 0.1885 0.9550 1.0
H H6 18 0.0733 0.9028 0.1701 1.0
C C7 18 0.0108 0.4500 0.2862 1.0
C C8 18 0.0154 0.4166 0.4965 1.0
C C9 18 0.0345 0.6168 0.3488 1.0
C C10 18 0.0468 0.8051 0.7254 1.0
C C11 18 0.0794 0.8424 0.9271 1.0
C C12 18 0.0831 0.9024 0.9894 1.0
N N13 18 0.0455 0.5542 0.7452 1.0
O O14 18 0.0145 0.8224 0.5672 1.0
O O15 18 0.0545 0.4827 0.1317 1.0
]
|
[0.447,0.606,0.594,0.848,0.383,0.224,0.966,0.629,0.927,0.606,0.374,0.356,0.675,0.408,0.612,0.576,0.209,0.424,0.838,0.432,1.0,0.563,0.537,0.507,0.476,0.46,0.393,0.373,0.338,0.311,0.305,0.291,0.245,0.233,0.23,0.219,0.199,0.194,0.18,0.151]
|
COD
|
1560881
|
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 [8.7410]
_cell_length_b [8.9380]
_cell_length_c [12.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1014.9486]
_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 0.1901 0.5010 1.0
P P1 4 0.0061 0.5040 0.2023 1.0
P P2 4 0.1852 0.7449 1.0000 1.0
P P3 4 0.2566 0.5472 0.6651 1.0
P P4 4 0.2707 0.5507 0.3356 1.0
P P5 4 0.4948 0.0024 0.3276 1.0
O O6 4 0.0305 0.6875 0.4962 1.0
O O7 4 0.0860 0.1181 0.3516 1.0
O O8 4 0.0869 0.1159 0.6486 1.0
O O9 4 0.0947 0.5769 0.7118 1.0
O O10 4 0.1239 0.5951 0.2742 1.0
O O11 4 0.2095 0.5815 0.9993 1.0
O O12 4 0.2686 0.0949 0.8852 1.0
O O13 4 0.2771 0.0948 0.1106 1.0
O O14 4 0.2787 0.6907 0.5975 1.0
O O15 4 0.2920 0.6866 0.4102 1.0
O O16 4 0.3710 0.5808 0.7553 1.0
O O17 4 0.4044 0.5837 0.2597 1.0
O O18 4 0.4173 0.1162 0.6203 1.0
O O19 4 0.4203 0.1227 0.3865 1.0
]
|
[0.268,0.341,0.521,0.463,0.521,0.226,0.667,0.667,0.668,0.668,0.47,0.629,0.651,0.676,0.26,0.664,0.887,0.676,0.858,0.413,1.0,0.706,0.622,0.592,0.588,0.544,0.521,0.478,0.476,0.434,0.411,0.382,0.376,0.36,0.357,0.305,0.305,0.292,0.268,0.262]
|
COD
|
4336636
|
InO4V
|
data_[V2In2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.7140]
_cell_length_b [5.4590]
_cell_length_c [4.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [VInO4]
_chemical_formula_sum '[V2 In2 O8]'
_cell_volume [125.8951]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.1590 0.2500 1.0
In In1 2 0.5000 0.2890 0.7500 1.0
O O2 4 0.2140 0.1390 0.9920 1.0
O O3 4 0.2420 0.4070 0.3990 1.0
]
|
[0.353,0.353,0.408,0.364,0.425,0.423,0.475,0.449,0.301,0.271,0.209,0.511,0.423,0.511,0.419,0.201,0.486,-100,-100,-100,1.0,0.794,0.484,0.394,0.264,0.212,0.179,0.164,0.153,0.15,0.117,0.084,0.04,0.033,0.005,0.002,0.001,-100,-100,-100]
|
COD
|
2016941
|
F2O7Te2V2
|
data_[V2Te2O7F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8820]
_cell_length_b [5.1120]
_cell_length_c [7.2430]
_cell_angle_alpha [108.1700]
_cell_angle_beta [91.6400]
_cell_angle_gamma [92.6300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2Te2O7F2]
_chemical_formula_sum '[V2 Te2 O7 F2]'
_cell_volume [171.3919]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2474 0.6515 0.6347 1.0
Te Te1 2 0.2818 0.6907 0.1762 1.0
O O2 2 0.0771 0.6035 0.3735 1.0
O O3 2 0.1536 0.9444 0.7641 1.0
O O4 2 0.4861 0.5995 0.8528 1.0
O O5 1 0.0000 0.5000 0.0000 1.0
F F6 2 0.4254 0.2538 0.4842 1.0
]
|
[0.296,0.451,0.647,0.279,0.609,0.567,0.36,0.56,0.511,0.592,0.361,0.346,0.68,0.632,0.361,0.689,0.637,0.751,0.518,0.637,1.0,0.826,0.819,0.737,0.737,0.727,0.701,0.686,0.67,0.649,0.614,0.567,0.558,0.557,0.548,0.544,0.534,0.493,0.476,0.474]
|
COD
|
1529436
|
Mo2NdO8Rb
|
data_[Rb4Nd4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1772]
_cell_length_b [18.7293]
_cell_length_c [8.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbNd(MoO4)2]
_chemical_formula_sum '[Rb4 Nd4 Mo8 O32]'
_cell_volume [799.7119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2325 0.7500 1.0
Nd Nd1 4 0.0000 0.0086 0.2500 1.0
Mo Mo2 8 0.0214 0.3986 0.0209 1.0
O O3 8 0.0890 0.3110 0.4790 1.0
O O4 8 0.2310 0.4030 0.1830 1.0
O O5 8 0.2330 0.3970 0.8580 1.0
O O6 8 0.2390 0.4650 0.5110 1.0
]
|
[0.652,0.5,0.21,0.644,0.249,0.385,0.442,0.812,0.692,0.894,0.411,0.613,0.591,0.847,0.929,0.884,0.239,0.392,0.723,0.767,1.0,0.95,0.949,0.913,0.895,0.874,0.756,0.71,0.669,0.633,0.617,0.57,0.543,0.53,0.526,0.496,0.48,0.434,0.426,0.412]
|
COD
|
2208058
|
C8H16
|
data_[H32C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0843]
_cell_length_b [5.4818]
_cell_length_c [11.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C]
_chemical_formula_sum '[H32 C16]'
_cell_volume [380.8518]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0450 0.7001 0.8730 1.0
H H1 4 0.0554 0.1921 0.9325 1.0
H H2 4 0.0987 0.5087 0.2079 1.0
H H3 4 0.2582 0.1675 0.3975 1.0
H H4 4 0.3105 0.0621 0.1274 1.0
H H5 4 0.3132 0.5696 0.0701 1.0
H H6 4 0.4578 0.2351 0.7116 1.0
H H7 4 0.4851 0.6923 0.4108 1.0
C C8 4 0.0358 0.0428 0.6258 1.0
C C9 4 0.1323 0.1482 0.4368 1.0
C C10 4 0.2288 0.0856 0.5658 1.0
C C11 4 0.3911 0.2181 0.1280 1.0
]
|
[0.411,0.268,0.581,0.383,0.274,0.531,0.561,0.795,0.616,0.524,0.389,0.96,0.463,0.456,0.937,0.567,0.524,0.6,0.832,0.544,1.0,0.914,0.754,0.746,0.666,0.642,0.635,0.588,0.563,0.523,0.502,0.451,0.446,0.439,0.408,0.394,0.392,0.388,0.376,0.371]
|
COD
|
2013078
|
C4AgCsN4S4Zn
|
data_[Cs8Zn8Ag8C32S32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
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 [13.9640]
_cell_length_b [14.8510]
_cell_length_c [13.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsZnAgC4(SN)4]
_chemical_formula_sum '[Cs8 Zn8 Ag8 C32 S32 N32]'
_cell_volume [2549.2009]
_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 8 0.1301 0.1618 0.1583 1.0
Zn Zn1 8 0.1143 0.1694 0.6849 1.0
Ag Ag2 8 0.0721 0.4932 0.4455 0.38
Ag Ag3 8 0.0768 0.4945 0.3902 0.36
Ag Ag4 8 0.1285 0.4878 0.4510 0.26
C C5 8 0.0574 0.0266 0.8920 1.0
C C6 8 0.1118 0.2836 0.4952 1.0
C C7 8 0.1326 0.2949 0.8754 1.0
C C8 8 0.1967 0.4576 0.2197 1.0
S S9 8 0.0992 0.3328 0.3810 1.0
S S10 8 0.1157 0.4586 0.6738 1.0
S S11 8 0.1355 0.0586 0.4191 1.0
S S12 8 0.1590 0.3552 0.9846 1.0
N N13 8 0.0027 0.0873 0.8762 1.0
N N14 8 0.1190 0.2473 0.5701 1.0
N N15 8 0.1198 0.2507 0.8022 1.0
N N16 8 0.2428 0.0984 0.7477 1.0
]
|
[0.326,0.411,0.632,0.436,0.427,0.337,0.793,0.835,0.496,0.861,0.434,0.688,0.629,0.828,0.619,0.764,0.613,0.404,0.745,0.318,1.0,0.919,0.462,0.398,0.332,0.297,0.266,0.25,0.241,0.22,0.216,0.216,0.208,0.205,0.203,0.185,0.178,0.174,0.172,0.169]
|
COD
|
2016075
|
C4H4BrN3O2
|
data_[H32C32Br8N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4585]
_cell_length_b [16.3410]
_cell_length_c [10.5281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C4BrN3O2]
_chemical_formula_sum '[H32 C32 Br8 N24 O16]'
_cell_volume [1283.1580]
_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 0.0398 0.2478 0.4349 1.0
H H1 8 0.0443 0.0995 0.2607 1.0
H H2 8 0.1135 0.6256 0.3289 1.0
H H3 8 0.1370 0.6303 0.1811 1.0
C C4 8 0.0157 0.2230 0.2490 1.0
C C5 8 0.0539 0.6368 0.2500 1.0
C C6 8 0.1126 0.1594 0.6932 1.0
C C7 8 0.1151 0.1588 0.8239 1.0
Br Br8 8 0.1806 0.0802 0.9423 1.0
N N9 8 0.0506 0.2329 0.6472 1.0
N N10 8 0.0530 0.2345 0.8586 1.0
N N11 8 0.1691 0.0949 0.6068 1.0
O O12 8 0.1595 0.1092 0.4951 1.0
O O13 8 0.2244 0.0316 0.6564 1.0
]
|
[0.365,0.42,0.422,0.223,0.551,0.197,0.741,0.456,0.473,0.261,0.326,0.986,0.375,0.292,0.858,0.649,0.65,0.675,0.766,0.631,1.0,0.81,0.753,0.752,0.612,0.604,0.486,0.457,0.45,0.434,0.404,0.394,0.391,0.356,0.307,0.297,0.282,0.263,0.259,0.253]
|
COD
|
2109078
|
C2H5Br
|
data_[H20C8Br4]
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 [5.5204]
_cell_length_b [9.8941]
_cell_length_c [8.0740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2Br]
_chemical_formula_sum '[H20 C8 Br4]'
_cell_volume [374.2728]
_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 0.0659 0.5684 0.7914 1.0
H H1 4 0.0872 0.2091 0.2763 1.0
H H2 4 0.1149 0.2236 0.9613 1.0
H H3 4 0.1401 0.6785 0.1685 1.0
H H4 4 0.3188 0.6668 0.9241 1.0
C C5 4 0.0168 0.7464 0.1697 1.0
C C6 4 0.1910 0.6369 0.7907 1.0
Br Br7 4 0.4154 0.5583 0.6912 1.0
]
|
[0.199,0.366,0.66,0.329,0.207,0.57,0.603,0.291,0.306,0.384,0.543,0.785,0.42,0.458,0.481,0.207,0.592,0.334,0.695,0.513,1.0,0.978,0.75,0.744,0.744,0.733,0.723,0.708,0.706,0.69,0.616,0.576,0.573,0.515,0.502,0.479,0.452,0.423,0.419,0.418]
|
COD
|
2108664
|
K3Mo6NaNi4O24
|
data_[K18Na6Ni24Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.2790]
_cell_length_b [14.2790]
_cell_length_c [19.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3NaNi4(MoO4)6]
_chemical_formula_sum '[K18 Na6 Ni24 Mo36 O144]'
_cell_volume [3488.9037]
_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
[
K K0 36 0.0179 0.7583 0.0585 0.4259
K K1 36 0.0296 0.6243 0.7400 0.0741
Na Na2 6 0.0000 0.0000 0.0000 1.0
Ni Ni3 18 -0.0000 0.2130 0.7500 1.0
Ni Ni4 6 0.0000 0.0000 0.2500 1.0
Mo Mo5 36 0.0077 0.8206 0.6456 1.0
O O6 36 0.0125 0.4030 0.0241 1.0
O O7 36 0.0291 0.8727 0.5647 1.0
O O8 36 0.0628 0.1370 0.8077 1.0
O O9 36 0.0656 0.5319 0.8531 1.0
]
|
[0.563,0.581,0.935,0.521,0.497,0.44,0.878,0.203,0.988,0.92,0.704,0.892,0.619,0.521,0.98,0.59,0.966,0.405,0.544,0.581,1.0,0.657,0.582,0.365,0.342,0.308,0.252,0.224,0.212,0.203,0.168,0.156,0.148,0.146,0.139,0.135,0.13,0.128,0.119,0.117]
|
COD
|
2104264
|
O8V4Yb
|
data_[Yb4V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7487]
_cell_length_b [10.6229]
_cell_length_c [10.7179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbV4O8]
_chemical_formula_sum '[Yb4 V16 O32]'
_cell_volume [553.5224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.3682 0.6576 0.2419 1.0
V V1 4 0.1711 0.6109 0.5444 1.0
V V2 4 0.2074 0.1057 0.5816 1.0
V V3 4 0.2838 0.5972 0.9083 1.0
V V4 4 0.3034 0.1187 0.9267 1.0
O O5 4 0.0026 0.5269 0.1199 1.0
O O6 4 0.0896 0.6588 0.7031 1.0
O O7 4 0.1147 0.7114 0.9874 1.0
O O8 4 0.2177 0.0726 0.0849 1.0
O O9 4 0.2973 0.5690 0.4136 1.0
O O10 4 0.4187 0.2235 0.5398 1.0
O O11 4 0.4300 0.1582 0.7919 1.0
O O12 4 0.4798 0.5251 0.1137 1.0
]
|
[0.375,0.574,0.78,0.703,0.702,0.419,0.418,0.59,0.788,0.942,0.593,0.76,0.759,0.974,0.891,0.894,0.898,0.664,0.662,0.995,1.0,0.784,0.649,0.632,0.625,0.591,0.591,0.585,0.579,0.563,0.534,0.52,0.518,0.507,0.501,0.5,0.499,0.482,0.481,0.465]
|
COD
|
2201499
|
C10H18N2O5S2
|
data_[H54C30S6N6O15]
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 [P3_221]
_cell_length_a [5.3906]
_cell_length_b [5.3906]
_cell_length_c [40.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [H18C10S2N2O5]
_chemical_formula_sum '[H54 C30 S6 N6 O15]'
_cell_volume [1030.8778]
_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
[
H H0 6 0.0027 0.8840 0.9336 1.0
H H1 6 0.0309 0.4179 0.7608 1.0
H H2 6 0.0650 0.4500 0.3727 1.0
H H3 6 0.0769 0.1962 0.9897 1.0
H H4 6 0.0915 0.6833 0.8885 1.0
H H5 6 0.0993 0.7915 0.5486 1.0
H H6 6 0.1850 0.7550 0.6883 1.0
H H7 6 0.2350 0.5130 0.1867 1.0
H H8 6 0.3220 0.6610 0.3783 1.0
C C9 6 0.0078 0.7062 0.7303 1.0
C C10 6 0.0152 0.1148 0.4909 1.0
C C11 6 0.0564 0.6081 0.7633 1.0
C C12 6 0.1018 0.3406 0.1984 1.0
C C13 6 0.2546 0.5317 0.6175 1.0
S S14 6 0.1687 0.5671 0.4490 1.0
N N15 6 0.2363 0.4826 0.3743 1.0
O O16 6 0.0582 0.5567 0.6052 1.0
O O17 6 0.2629 0.5828 0.9726 1.0
O O18 3 0.0000 0.9690 0.3333 1.0
]
|
[0.256,0.361,0.29,0.44,0.381,0.424,0.369,0.454,0.369,0.381,0.212,0.509,0.398,0.398,0.287,0.243,0.212,0.232,0.647,0.408,1.0,0.672,0.558,0.388,0.382,0.311,0.24,0.239,0.229,0.213,0.21,0.204,0.203,0.198,0.187,0.183,0.183,0.176,0.169,0.168]
|
COD
|
2209572
|
C14H10MnN6Ni
|
data_[Mn2Ni2H20C28N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6840]
_cell_length_b [7.4590]
_cell_length_c [7.0670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnNiH10(C7N3)2]
_chemical_formula_sum '[Mn2 Ni2 H20 C28 N12]'
_cell_volume [798.8369]
_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 0.0000 1.0
Ni Ni1 2 0.0000 0.5000 0.5000 1.0
H H2 4 0.1188 0.0000 0.6845 1.0
H H3 4 0.1215 0.5000 0.0399 1.0
H H4 4 0.1607 0.5000 0.7483 1.0
H H5 4 0.1918 0.0000 0.2573 1.0
H H6 4 0.2349 0.5000 0.3304 1.0
C C7 8 0.0229 0.3228 0.3326 1.0
C C8 4 0.1642 0.0000 0.8033 1.0
C C9 4 0.1818 0.5000 0.0370 1.0
C C10 4 0.2052 0.5000 0.8680 1.0
C C11 4 0.2060 0.0000 0.1344 1.0
C C12 4 0.2484 0.5000 0.2070 1.0
N N13 8 0.0323 0.2105 0.2294 1.0
N N14 4 0.1411 0.0000 0.9725 1.0
]
|
[0.296,0.596,0.609,0.947,0.303,0.508,0.625,0.48,0.984,0.726,0.249,0.988,0.55,0.454,0.793,0.971,0.693,0.539,0.999,0.977,1.0,0.952,0.865,0.788,0.72,0.711,0.704,0.686,0.552,0.495,0.48,0.419,0.395,0.391,0.387,0.372,0.368,0.362,0.332,0.331]
|
COD
|
2240986
|
C5HN7
|
data_[H4C20N28]
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 [7.3217]
_cell_length_b [12.8128]
_cell_length_c [9.3199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC5N7]
_chemical_formula_sum '[H4 C20 N28]'
_cell_volume [689.5094]
_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 0.1410 0.7147 0.5870 1.0
C C1 4 0.2335 0.6719 0.2703 1.0
C C2 4 0.3020 0.2202 0.3180 1.0
C C3 4 0.4191 0.6798 0.8481 1.0
C C4 4 0.4817 0.5774 0.8356 1.0
C C5 4 0.4914 0.2429 0.5022 1.0
N N6 4 0.0591 0.0587 0.7786 1.0
N N7 4 0.0640 0.6001 0.1499 1.0
N N8 4 0.0724 0.5180 0.2273 1.0
N N9 4 0.1479 0.2030 0.1692 1.0
N N10 4 0.2423 0.7366 0.7020 1.0
N N11 4 0.3910 0.6637 0.4484 1.0
N N12 4 0.4656 0.5066 0.1688 1.0
]
|
[0.429,0.153,0.276,0.342,0.378,0.553,0.291,0.157,0.551,0.353,0.269,0.317,0.268,0.405,0.752,0.225,0.692,0.8,0.269,0.482,1.0,0.584,0.418,0.367,0.313,0.274,0.225,0.188,0.184,0.168,0.162,0.148,0.13,0.105,0.103,0.097,0.097,0.093,0.093,0.092]
|
COD
|
2217515
|
C4H8MnO8
|
data_[Mn4H32C16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.0290]
_cell_length_b [7.3925]
_cell_length_c [10.1650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MnH8(CO2)4]
_chemical_formula_sum '[Mn4 H32 C16 O32]'
_cell_volume [767.6137]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2542 0.1475 0.4112 1.0
H H1 4 0.0662 0.1156 0.8707 1.0
H H2 4 0.0915 0.0298 0.9808 1.0
H H3 4 0.1024 0.4179 0.7294 1.0
H H4 4 0.1245 0.3256 0.1590 1.0
H H5 4 0.3423 0.2909 0.7800 1.0
H H6 4 0.3829 0.3503 0.1706 1.0
H H7 4 0.4041 0.4114 0.3703 1.0
H H8 4 0.4265 0.2819 0.9141 1.0
C C9 4 0.0752 0.4815 0.2749 1.0
C C10 4 0.1390 0.4965 0.9363 1.0
C C11 4 0.3582 0.0765 0.1832 1.0
C C12 4 0.4270 0.2562 0.2401 1.0
O O13 4 0.0804 0.0100 0.8973 1.0
O O14 4 0.1147 0.3498 0.9844 1.0
O O15 4 0.1190 0.3170 0.2369 1.0
O O16 4 0.2089 0.3801 0.5103 1.0
O O17 4 0.2855 0.0082 0.2388 1.0
O O18 4 0.3737 0.3474 0.8547 1.0
O O19 4 0.3786 0.0127 0.0788 1.0
O O20 4 0.4127 0.3013 0.3701 1.0
]
|
[0.414,0.235,0.86,0.434,0.643,0.667,0.44,0.464,0.422,0.604,0.167,0.37,0.441,0.73,0.823,0.977,0.482,0.295,0.653,0.598,1.0,0.909,0.883,0.817,0.784,0.772,0.727,0.642,0.613,0.606,0.591,0.569,0.544,0.54,0.539,0.535,0.517,0.512,0.509,0.477]
|
COD
|
2236817
|
As2MoNa2O9
|
data_[Na8Mo4As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1130]
_cell_length_b [12.0560]
_cell_length_c [9.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2MoAs2O9]
_chemical_formula_sum '[Na8 Mo4 As8 O36]'
_cell_volume [826.6263]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0343 0.0022 0.5264 0.5
Na Na1 4 0.3687 0.0929 0.8660 1.0
Na Na2 4 0.4960 0.0140 0.5060 0.5
Mo Mo3 4 0.1418 0.6796 0.5435 1.0
As As4 4 0.1879 0.0727 0.2061 1.0
As As5 4 0.4226 0.6693 0.2881 1.0
O O6 4 0.0359 0.6202 0.3550 1.0
O O7 4 0.0455 0.1439 0.8782 1.0
O O8 4 0.0977 0.6856 0.0018 1.0
O O9 4 0.2101 0.0305 0.3662 1.0
O O10 4 0.2632 0.5110 0.5901 1.0
O O11 4 0.3307 0.1930 0.2039 1.0
O O12 4 0.3405 0.7092 0.7129 1.0
O O13 4 0.3637 0.5533 0.2019 1.0
O O14 4 0.4007 0.6721 0.4549 1.0
]
|
[0.472,0.216,0.328,0.765,0.319,0.543,0.583,0.883,0.321,0.636,0.329,0.549,0.774,0.578,0.888,0.936,0.522,0.46,0.22,0.345,1.0,0.822,0.75,0.703,0.671,0.597,0.588,0.568,0.539,0.506,0.492,0.486,0.469,0.466,0.459,0.457,0.431,0.43,0.413,0.404]
|
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