data_image0
_chemical_formula_structural       BaI2
_chemical_formula_sum              "Ba1 I2"
_cell_length_a       5.1919039641474445
_cell_length_b       5.1919039641474445
_cell_length_c       18.572069725047513
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    120.00000000000001

_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
  Ba  Ba1       1.0  0.0  0.0  0.49999999986411003  1.0000
  I   I1        1.0  0.66666666675058  0.333333334299989  0.5961677881850443  1.0000
  I   I2        1.0  0.33333333318796876  0.6666666663759374  0.40383221208161885  1.0000