data_[Ir4S6Br4]
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 [Cm]
_cell_length_a [6.2765]
_cell_length_b [10.3868]
_cell_length_c [18.2574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ir2S3Br2]
_chemical_formula_sum '[Ir4 S6 Br4]'
_cell_volume [1190.2620]
_cell_formula_units_Z [2]
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  0.3324  0.1952  0.5056  1
  S  S1  4  0.1146  0.2958  0.5854  1
  S  S2  2  0.2173  0.0000  0.5040  1
  Br  Br3  4  0.1361  0.3252  0.4070  1
]