x23/data/CO2.cif at main · ddmms/x23 · GitHub

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data_image0
_chemical_formula_structural       C4O8
_chemical_formula_sum              "C4 O8"
_cell_length_a       5.624
_cell_length_b       5.624
_cell_length_c       5.624
_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  0.059987786273115226  0.05998777560455193  0.05998777560455193  1.0000
  C   C2        1.0  0.5599877773826459  0.05998776849217639  0.5599877631578948  1.0000
  C   C3        1.0  0.05998777738264581  0.5599877649359887  0.5599877684921765  1.0000
  C   C4        1.0  0.5599877720483641  0.5599877702702704  0.05998777027027028  1.0000
  O   O1        1.0  0.17996333036984355  0.17996331258890472  0.17996331792318637  1.0000
  O   O2        1.0  0.9400122226173544  0.9400122226173544  0.9400122172830726  1.0000
  O   O3        1.0  0.4400122297297298  0.9400122315078238  0.6799633214793742  1.0000
  O   O4        1.0  0.6799633197012803  0.17996330903271696  0.4400122172830726  1.0000
  O   O5        1.0  0.9400122012802277  0.6799633428165007  0.44001218705547657  1.0000
  O   O6        1.0  0.17996335526315793  0.440012195945946  0.6799633463726886  1.0000
  O   O7        1.0  0.6799633072546232  0.4400122243954481  0.9400122297297299  1.0000
  O   O8        1.0  0.44001224573257475  0.6799633072546232  0.17996331081081082  1.0000