data_[Ir2S2Br2]
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 [Pma2]
_cell_length_a [2.7861]
_cell_length_b [12.5073]
_cell_length_c [17.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [IrSBr]
_chemical_formula_sum '[Ir2 S2 Br2]'
_cell_volume [610.9250]
_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  2  0.2500  0.4080  0.5466  1
  S  S1  2  0.2500  0.7280  0.5489  1
  Br  Br2  2  0.2500  0.8237  0.4045  1
]