data_[Cu12Se8I4]
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 [Cc]
_cell_length_a [6.9540]
_cell_length_b [12.1217]
_cell_length_c [6.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu3Se2I]
_chemical_formula_sum '[Cu12 Se8 I4]'
_cell_volume [552.0721]
_cell_formula_units_Z [4]
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  4  0.1020  0.4171  0.3691  1
  Cu  Cu1  4  0.1494  0.2654  0.8718  1
  Cu  Cu2  4  0.1603  0.1005  0.4076  1
  Se  Se3  4  0.0095  0.2549  0.5093  1
  Se  Se4  4  0.0158  0.4172  0.0071  1
  I  I5  4  0.0105  0.0848  0.0064  1
]