data_Hf2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   7.31
_cell_angle_alpha   121.9
_cell_angle_beta   121.9
_cell_angle_gamma   34.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ir
_chemical_formula_sum   'Hf4 Ir2'
_cell_volume   120.46
_cell_formula_units_Z   2
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  0.49  0.0  0.42  1.0
  Hf  Hf1  1  0.05  0.0  0.83  1.0
  Hf  Hf2  1  0.15  0.0  0.25  1.0
  Hf  Hf3  1  0.72  0.0  0.67  1.0
  Ir  Ir4  1  0.27  0.0  0.97  1.0
  Ir  Ir5  1  0.93  0.0  0.11  1.0

data_Hf2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.52
_cell_length_b   5.89
_cell_length_c   6.53
_cell_angle_alpha   71.85
_cell_angle_beta   74.35
_cell_angle_gamma   72.62
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf2Ir
_chemical_formula_sum   'Hf4 Ir2'
_cell_volume   120.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.01  0.37  1.0
  Hf  Hf1  2  0.0  0.16  0.79  1.0
  Ir  Ir2  2  0.0  0.24  0.93  1.0

Hf Hf Hf Hf Ir Ir
Hf Hf Hf Hf Ir Ir 0 2 o o o 0 3 o o o 1 4 o o o 1 3 - o o 2 5 - o o 