data_image0
_chemical_formula_structural       Br2I2
_chemical_formula_sum              "Br2 I2"
_cell_length_a       4.36257159381253
_cell_length_b       4.36257159381253
_cell_length_c       8.876061
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    68.64589699170583

_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
  Br  Br1       1.0  0.1739967472999999  0.8260038078000002  0.1243716103  1.0000
  Br  Br2       1.0  0.8260038078000002  0.17399674730000003  0.624371554  1.0000
  I   I1        1.0  0.5002299649  0.4997705902  0.3747281593  1.0000
  I   I2        1.0  0.4997705901999999  0.5002299649000002  0.8747281029  1.0000