data_[Ir1Se2Br1]
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 [Pmm2]
_cell_length_a [2.8214]
_cell_length_b [3.5913]
_cell_length_c [10.1842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [IrSe2Br]
_chemical_formula_sum '[Ir1 Se2 Br1]'
_cell_volume [103.1922]
_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  0.5000  0.5000  0.9543  1
  Se  Se1  1  0.0000  0.0000  0.8466  1
  Se  Se2  1  0.5000  0.5000  0.1886  1
  Br  Br3  1  0.0000  0.0000  0.5105  1
]