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Hexamine.cif
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47 lines (44 loc) · 2.53 KB
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data_image0
_chemical_formula_structural H12C6N4
_chemical_formula_sum "H12 C6 N4"
_cell_length_a 6.021171696826958
_cell_length_b 6.021171696826958
_cell_length_c 6.021171696826958
_cell_angle_alpha 109.47122063449069
_cell_angle_beta 109.47122063449069
_cell_angle_gamma 109.47122063449069
_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
H H1 1.0 0.09178156266224927 0.33350233843204136 0.5170582434882169 1.0000
H H2 1.0 0.5170582434882168 0.09178156266224927 0.33350233843204136 1.0000
H H3 1.0 0.2753374677184247 0.8500535666241341 0.8500535666241341 1.0000
H H4 1.0 0.5170582434882168 0.33350233843204136 0.09178156266224927 1.0000
H H5 1.0 0.33350233843204136 0.09178156266224927 0.5170582434882169 1.0000
H H6 1.0 0.33350233843204136 0.5170582434882169 0.09178156266224927 1.0000
H H7 1.0 0.9082184373377508 0.6664976615679586 0.6664976615679586 1.0000
H H8 1.0 0.6664976615679586 0.9082184373377508 0.6664976615679586 1.0000
H H9 1.0 0.8500535666241341 0.2753374677184248 0.8500535666241341 1.0000
H H10 1.0 0.09178156266224927 0.5170582434882169 0.33350233843204136 1.0000
H H11 1.0 0.8500535666241341 0.8500535666241341 0.2753374677184248 1.0000
H H12 1.0 0.6664976615679586 0.6664976615679586 0.9082184373377508 1.0000
C C1 1.0 0.09178156266224927 0.3348255748577715 0.3348255748577715 1.0000
C C2 1.0 0.3348255748577715 0.09178156266224928 0.3348255748577715 1.0000
C C3 1.0 0.09178156266224927 0.8487447132030316 0.8487447132030316 1.0000
C C4 1.0 0.3348255748577715 0.3348255748577715 0.09178156266224928 1.0000
C C5 1.0 0.8487447132030316 0.09178156266224928 0.8487447132030316 1.0000
C C6 1.0 0.8487447132030316 0.8487447132030316 0.09178156266224928 1.0000
N N1 1.0 0.34132669294940227 0.34132669294940227 0.34132669294940227 1.0000
N N2 1.0 0.09178156266224927 0.8422292121067734 0.09178156266224927 1.0000
N N3 1.0 0.09178156266224927 0.09178156266224927 0.8422292121067734 1.0000
N N4 1.0 0.8422292121067734 0.09178156266224927 0.09178156266224927 1.0000