data_image0
_chemical_formula_structural       Cu2Se2I2
_chemical_formula_sum              "Cu2 Se2 I2"
_cell_length_a       4.802970577444935
_cell_length_b       3.714291675104413
_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
  Cu  Cu1       1.0  0.500000000265988  4.833862259962273e-18  0.4368476490032846  1.0000
  Cu  Cu2       1.0  0.0  0.5000000006590203  0.5631492780591776  1.0000
  Se  Se1       1.0  0.500000000265988  0.5000000006590203  0.5157293356325516  1.0000
  Se  Se2       1.0  0.0  0.0  0.4842616908046202  1.0000
  I   I1        1.0  0.500000000265988  0.5000000006590203  0.3465623651136489  1.0000
  I   I2        1.0  0.0  0.0  0.6534390376712601  1.0000