data_[Cu24Se8Br8]
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 [Cmcm]
_cell_length_a [8.8143]
_cell_length_b [9.0346]
_cell_length_c [9.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cu3SeBr]
_chemical_formula_sum '[Cu24 Se8 Br8]'
_cell_volume [736.7222]
_cell_formula_units_Z [8]
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  0.0000  0.2557  0.6079  1
  Cu  Cu1  8  0.1509  0.0000  0.0000  1
  Cu  Cu2  8  0.2416  0.3466  0.2500  1
  Se  Se3  8  0.2500  0.2500  0.0000  1
  Br  Br4  4  0.0000  0.0379  0.2500  1
  Br  Br5  4  0.0000  0.4992  0.2500  1
]