data_KCuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   2.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuIr
_chemical_formula_sum   'K1 Cu1 Ir1'
_cell_volume   56.89
_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  0.77  1.0
  Cu  Cu0  1  1.0  0.91  0.3  1.0
  Ir  Ir1  1  0.52  0.45  0.53  1.0

data_KCuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuIr
_chemical_formula_sum   'K1 Cu1 Ir1'
_cell_volume   56.89
_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  0.77  0.0  0.0  1.0
  Cu  Cu1  1  0.3  1.0  0.91  1.0
  Ir  Ir2  1  0.53  0.52  0.45  1.0

K Cu Ir
K Cu Ir 0 1 - - o 0 1 - - + 0 2 o o o 0 2 - - o 1 2 + + o 1 2 o o o 2 2 o o + 