data_image0
_chemical_formula_structural       ZrI2
_chemical_formula_sum              "Zr1 I2"
_cell_length_a       3.8290614840250434
_cell_length_b       3.8290614840250434
_cell_length_c       18.878290472552226
_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  0.5000000001972577  1.0000
  I   I1        1.0  0.6666666662507319  0.33333333355264644  0.6027182644818011  1.0000
  I   I2        1.0  0.6666666662507319  0.33333333355264644  0.3972817353830051  1.0000