data_[Cu4Se8Br24]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [13.5900]
_cell_length_b [15.6639]
_cell_length_c [7.3082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cu(SeBr3)2]
_chemical_formula_sum '[Cu4 Se8 Br24]'
_cell_volume [1555.7032]
_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  0.0000  0.5000  0.2500  1.0
  Se  Se1  8  0.1338  0.1818  0.5000  1.0
  Br  Br2  8  0.0000  0.1655  0.2500  1.0
  Br  Br3  8  0.0323  0.3987  0.5000  1.0
  Br  Br4  8  0.2273  0.0564  0.5000  1.0
]