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  0.5000000000910785  5.2688561163256635e-19  0.46370243865976907  1.0000
  Zr  Zr2       1.0  2.546617510170055e-18  0.500000000272816  0.5363022848375543  1.0000
  S   S1        1.0  0.5000000000910785  0.500000000272816  0.5450972481285655  1.0000
  S   S2        1.0  2.2214834449745853e-18  2.340935326847692e-36  0.45490752456796796  1.0000
  I   I1        1.0  0.5000000000910785  0.500000000272816  0.3583042374015781  1.0000
  I   I2        1.0  3.1336634377049676e-18  3.302164353450072e-36  0.6417005179580909  1.0000