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Acetic_acid.cif
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57 lines (54 loc) · 3.32 KB
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data_image0
_chemical_formula_structural C8H16O8
_chemical_formula_sum "C8 H16 O8"
_cell_length_a 13.151
_cell_length_b 3.923
_cell_length_c 5.762
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1.0 0.3351394677210858 0.7007739510578639 0.2102817372440125 1.0000
C C2 1.0 0.6648599505741007 0.29923368595462657 0.7102787990281153 1.0000
C C3 1.0 0.8351428651813549 0.7992113586540912 0.21029140402637975 1.0000
C C4 1.0 0.1648569812181583 0.2007933316339536 0.7102942068726136 1.0000
C C5 1.0 0.4104828423694015 0.6181601452969666 0.3970046407497396 1.0000
C C6 1.0 0.5895168192532887 0.38184303594188124 0.8970029659840334 1.0000
C C7 1.0 0.9104875743289483 0.8818325261279634 0.3970111471711211 1.0000
C C8 1.0 0.08951202874306136 0.1181687509559011 0.8970130492884415 1.0000
H H1 1.0 0.3189509117177401 0.9502862273770074 0.9213157497396738 1.0000
H H2 1.0 0.68104884799635 0.049722582207494266 0.42131232905241234 1.0000
H H3 1.0 0.8189543874990494 0.5496980601580423 0.9213257237070461 1.0000
H H4 1.0 0.18104521709375712 0.4503094443028295 0.4213292884415134 1.0000
H H5 1.0 0.3735722241654627 0.4778962885546776 0.5374604859423812 1.0000
H H6 1.0 0.6264273241578587 0.5221059622737702 0.03745945678583825 1.0000
H H7 1.0 0.8735761615086305 0.02209941371399439 0.5374642624088858 1.0000
H H8 1.0 0.12642331153524444 0.9779005862860056 0.03746579139187782 1.0000
H H9 1.0 0.4719426948521025 0.4629439918429773 0.3228008625477265 1.0000
H H10 1.0 0.528056331837883 0.537059018608208 0.8228013415480736 1.0000
H H11 1.0 0.9719456147821457 0.0370513739485088 0.32280359076709475 1.0000
H H12 1.0 0.028054385217854156 0.9629507723680857 0.8228034432488719 1.0000
H H13 1.0 0.4454130788533191 0.8530227835839919 0.46253022040958003 1.0000
H H14 1.0 0.5545873287202494 0.14697851644149884 0.962527386324193 1.0000
H H15 1.0 0.9454171294958558 0.6469738287025235 0.46253886497743835 1.0000
H H16 1.0 0.05458177248878412 0.3530268620953352 0.9625405432141617 1.0000
O O1 1.0 0.3732965432286518 0.8916817970940607 0.04091095973620271 1.0000
O O2 1.0 0.6267033046916584 0.10832472087687994 0.5409078792086082 1.0000
O O3 1.0 0.8732982883430918 0.6082839918429773 0.040927301284276296 1.0000
O O4 1.0 0.1267012576990343 0.39171955136375225 0.5409299114890663 1.0000
O O5 1.0 0.24573159531594552 0.6025235534030079 0.20706992710864283 1.0000
O O6 1.0 0.7542675576001824 0.39748812388478205 0.7070660187434918 1.0000
O O7 1.0 0.7457364595848224 0.8974750165689523 0.2070732072197154 1.0000
O O8 1.0 0.25426355030035735 0.10253315319908234 0.7070771988892746 1.0000