data_[Ir4Se8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5521]
_cell_length_b [6.6486]
_cell_length_c [5.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [IrSe2Br]
_chemical_formula_sum '[Ir4 Se8 Br4]'
_cell_volume [401.4101]
_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  0.2502  0.2523  0.3564  1
  Se  Se1  2  0.0854  0.5000  0.5099  1
  Se  Se2  2  0.2354  0.5000  0.0374  1
  Se  Se3  2  0.3825  0.5000  0.5556  1
  Se  Se4  2  0.4065  0.0000  0.2130  1
  Br  Br5  2  0.0873  0.0000  0.1731  1
  Br  Br6  2  0.2417  0.0000  0.6944  1
]