data_[Cu96S40Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [14.3298]
_cell_length_b [14.3298]
_cell_length_c [14.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cu12S5Br3]
_chemical_formula_sum '[Cu96 S40 Br24]'
_cell_volume [2942.5568]
_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  96  0.0524  0.0667  0.6326  1
  S  S1  24  0.0000  0.2500  0.3750  1
  S  S2  16  0.0000  0.0000  0.0000  1
  Br  Br3  24  0.0000  0.2500  0.1250  1
]