data_image0
_chemical_formula_structural       ZrBrI
_chemical_formula_sum              "Zr1 Br1 I1"
_cell_length_a       3.6476030429425754
_cell_length_b       3.647603042942576
_cell_length_c       19.5
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    119.99999999999999

_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
  Zr  Zr1       1.0  4.1480857320726045e-19  0.0  0.5034718302564103  1.0000
  Br  Br1       1.0  0.6666666663630432  0.33333333353280137  0.5984772466666667  1.0000
  I   I1        1.0  0.3333333335328013  0.6666666670656027  0.3980535282051282  1.0000