data_[Ir2S4Br2]
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 [P1]
_cell_length_a [3.6512]
_cell_length_b [6.2927]
_cell_length_c [8.0271]
_cell_angle_alpha [75.2025]
_cell_angle_beta [77.3897]
_cell_angle_gamma [87.9125]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IrS2Br]
_chemical_formula_sum '[Ir2 S4 Br2]'
_cell_volume [173.9747]
_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  1  0.2903  0.3665  0.1812  1.0
  Ir  Ir1  1  0.5866  0.5713  0.5582  1.0
  S  S2  1  0.0563  0.3208  0.6441  1.0
  S  S3  1  0.1262  0.8068  0.4550  1.0
  S  S4  1  0.2846  0.1425  0.4470  1.0
  S  S5  1  0.7470  0.5655  0.2538  1.0
  Br  Br6  1  0.4225  0.6585  0.8711  1.0
  Br  Br7  1  0.8576  0.1451  0.0754  1.0
]