data_image0
_chemical_formula_structural       BaBr2
_chemical_formula_sum              "Ba1 Br2"
_cell_length_a       5.380802414102982
_cell_length_b       5.380801764181729
_cell_length_c       19.73761543394987
_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
  Ba  Ba1       1.0  1.2764627278781054e-26  0.0  0.5000000037833104  1.0000
  Br  Br1       1.0  0.0  0.5000000000000001  0.5795242276884097  1.0000
  Br  Br2       1.0  0.5  0.0  0.4204758243148506  1.0000