data_KReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   150.07
_cell_angle_beta   150.07
_cell_angle_gamma   42.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KReIr
_chemical_formula_sum   'K1 Re1 Ir1'
_cell_volume   73.64
_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  K1  1  0.0  0.0  0.15  1.0
  Re  Re2  1  0.0  0.0  0.53  1.0
  Ir  Ir0  1  0.0  0.0  0.74  1.0

data_KReIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   111.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KReIr
_chemical_formula_sum   'K2 Re2 Ir2'
_cell_volume   147.27
_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  0.15  0.0  0.15  1.0
  Re  Re1  2  0.03  0.5  0.53  1.0
  Ir  Ir2  2  0.24  0.5  0.74  1.0

K Re Ir
K Re Ir 0 2 o o - 0 1 o o o 1 2 o o o 