data_[Cu4Se3I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.6107]
_cell_length_b [7.8025]
_cell_length_c [18.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cu4Se3I2]
_chemical_formula_sum '[Cu4 Se3 I2]'
_cell_volume [956.8852]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '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  Cu0  2  0.6220  0.3020  0.5126  1
  Cu  Cu1  1  0.9556  0.5000  0.5408  1
  Cu  Cu2  1  0.9998  0.0000  0.4688  1
  Se  Se3  2  0.7369  0.1556  0.4125  1
  Se  Se4  1  0.6514  0.5000  0.6039  1
  I  I5  2  0.2108  0.2470  0.5181  1
]