data_image0
_chemical_formula_structural       Zr2S2I2
_chemical_formula_sum              "Zr2 S2 I2"
_cell_length_a       5.07063147907635
_cell_length_b       3.8554607378963373
_cell_length_c       21.341805962036666
_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
  Zr  Zr1       1.0  0.49999999999999983  8.041340059157739e-16  0.46370243872538225  1.0000
  Zr  Zr2       1.0  0.9999999999999999  0.5  0.536302285036953  1.0000
  S   S1        1.0  0.49999999999999983  0.5  0.5450972480327972  1.0000
  S   S2        1.0  2.827377188060347e-18  0.0  0.45490752465407425  1.0000
  I   I1        1.0  0.49999999999999983  0.5  0.35830423728958094  1.0000
  I   I2        1.0  0.0  0.0  0.6417005180829384  1.0000