data_[Ir1Br3F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8229]
_cell_length_b [18.5145]
_cell_length_c [6.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [IrBr3F2]
_chemical_formula_sum '[Ir1 Br3 F2]'
_cell_volume [562.1383]
_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  0.2487  0.5000  0.2869  1
  Br  Br1  2  0.2724  0.4051  0.5425  1
  Br  Br2  1  0.7382  0.5000  0.1763  1
  F  F3  2  0.2272  0.4272  0.0581  1
]