data_KIrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   7.07
_cell_angle_alpha   153.73
_cell_angle_beta   153.73
_cell_angle_gamma   37.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIrBr
_chemical_formula_sum   'K1 Ir1 Br1'
_cell_volume   69.18
_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  K2  1  0.0  0.0  0.94  1.0
  Ir  Ir1  1  0.0  0.0  0.75  1.0
  Br  Br0  1  0.0  0.0  0.1  1.0

data_KIrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   108.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KIrBr
_chemical_formula_sum   'K2 Ir2 Br2'
_cell_volume   138.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.06  1.0
  Ir  Ir1  2  0.0  0.0  0.25  1.0
  Br  Br2  2  0.0  0.0  0.9  1.0

K Ir Br