data_[Sb40S96Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  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 [16.3360]
_cell_length_b [16.3360]
_cell_length_c [16.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sb5(S4Br)3]
_chemical_formula_sum '[Sb40 S96 Br24]'
_cell_volume [4359.4782]
_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
[
  Sb  Sb0  24  0.0000  0.2500  0.3750  1
  Sb  Sb1  16  0.0000  0.0000  0.0000  1
  S  S2  96  0.0407  0.0680  0.6487  1
  Br  Br3  24  0.0000  0.2500  0.1250  1
]