data_[Sb12S16Br4]
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 [Cc]
_cell_length_a [17.7558]
_cell_length_b [6.7653]
_cell_length_c [10.7539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sb3S4Br]
_chemical_formula_sum '[Sb12 S16 Br4]'
_cell_volume [1053.4661]
_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
[
  Sb  Sb0  4  0.1765  0.4914  0.8859  1
  Sb  Sb1  4  0.2894  0.0386  0.5745  1
  Sb  Sb2  4  0.3840  0.4895  0.7995  1
  S  S3  4  0.1286  0.1794  0.4069  1
  S  S4  4  0.2288  0.3347  0.1448  1
  S  S5  4  0.3249  0.1658  0.8198  1
  S  S6  4  0.3582  0.3730  0.5527  1
  Br  Br7  4  0.4995  0.1460  0.2657  1
]