data_[Ir4S8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3876]
_cell_length_b [3.6270]
_cell_length_c [13.4412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [IrS2Br]
_chemical_formula_sum '[Ir4 S8 Br4]'
_cell_volume [400.2778]
_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
[
  Ir  Ir0  4  0.1871  0.7335  0.0355  1.0
  S  S1  4  0.0794  0.2359  0.9294  1.0
  S  S2  4  0.4191  0.7005  0.9695  1.0
  Br  Br3  4  0.2799  0.2299  0.1713  1.0
]