data_HfCuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   142.42
_cell_angle_beta   135.94
_cell_angle_gamma   59.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuIr
_chemical_formula_sum   'Hf1 Cu1 Ir1'
_cell_volume   48.08
_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
  Hf  Hf1  1  0.0  0.0  0.67  1.0
  Cu  Cu0  1  0.0  0.0  0.42  1.0
  Ir  Ir2  1  0.0  0.0  0.8  1.0

data_HfCuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.64
_cell_length_c   4.85
_cell_angle_alpha   112.03
_cell_angle_beta   108.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuIr
_chemical_formula_sum   'Hf1 Cu1 Ir1'
_cell_volume   48.08
_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
  Hf  Hf0  1  0.0  0.67  0.67  1.0
  Cu  Cu1  1  0.0  0.42  0.42  1.0
  Ir  Ir2  1  0.0  0.8  0.8  1.0

Hf Cu Ir
Hf Cu Ir 0 2 o o o 0 1 o o o 