data_[K1Ir1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9716]
_cell_length_b [7.0931]
_cell_length_c [7.2487]
_cell_angle_alpha [62.7627]
_cell_angle_beta [63.3776]
_cell_angle_gamma [61.2998]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KIrBr6]
_chemical_formula_sum '[K1 Ir1 Br6]'
_cell_volume [267.3038]
_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
[
  K  K0  1  0.5000  0.5000  0.5000  1.0
  Ir  Ir1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.0130  0.6056  0.2239  1.0
  Br  Br3  2  0.1671  0.0110  0.2322  1.0
  Br  Br4  2  0.3933  0.8452  0.7715  1.0
]