data_[Cu8Se4I24]
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 [C2/c]
_cell_length_a [15.9419]
_cell_length_b [15.9292]
_cell_length_c [6.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2SeI6]
_chemical_formula_sum '[Cu8 Se4 I24]'
_cell_volume [1549.1423]
_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  8  0.2463  0.4205  0.9296  1
  Se  Se1  4  0.0000  0.2465  0.7500  1
  I  I2  8  0.1113  0.3452  0.6150  1
  I  I3  8  0.1137  0.1516  0.1082  1
  I  I4  8  0.2446  0.4239  0.3166  1
]