data_image0
_chemical_formula_structural       ZrBr2
_chemical_formula_sum              "Zr1 Br2"
_cell_length_a       3.499797659758928
_cell_length_b       3.499797659758928
_cell_length_c       18.81135934311395
_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
  Zr  Zr1       1.0  0.0  0.0  0.4999999999172322  1.0000
  Br  Br1       1.0  0.6666666666210129  0.3333333331731442  0.6013047294288498  1.0000
  Br  Br2       1.0  0.3333333331731443  0.6666666663462884  0.3986952704056146  1.0000