data_[Ir1S6Br2]
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 [P-1]
_cell_length_a [4.2370]
_cell_length_b [7.7099]
_cell_length_c [7.9621]
_cell_angle_alpha [117.2046]
_cell_angle_beta [90.3052]
_cell_angle_gamma [93.9513]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ir(S3Br)2]
_chemical_formula_sum '[Ir1 S6 Br2]'
_cell_volume [230.5747]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.0968  0.4871  0.7312  1.0
  S  S2  2  0.1198  0.2738  0.2804  1.0
  S  S3  2  0.1275  0.7466  0.4938  1.0
  Br  Br4  2  0.4473  0.1366  0.8753  1.0
]