data_KIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   4.05
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIrBr2
_chemical_formula_sum   'K1 Ir1 Br2'
_cell_volume   110.28
_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  K3  1  0.0  0.0  0.89  1.0
  Ir  Ir2  1  0.84  0.02  0.54  1.0
  Br  Br0  1  0.84  0.02  0.34  1.0
  Br  Br1  1  0.0  0.0  0.76  1.0

data_KIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.05
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIrBr2
_chemical_formula_sum   'K1 Ir1 Br2'
_cell_volume   110.28
_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  0.0  0.0  0.89  1.0
  Ir  Ir1  1  0.84  0.02  0.54  1.0
  Br  Br2  1  0.0  0.0  0.76  1.0
  Br  Br3  1  0.84  0.02  0.34  1.0

K Ir Br Br
K Ir Br Br 0 3 o o o 1 3 + o o 1 2 o o o 