data_HfAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.05
_cell_angle_alpha   102.98
_cell_angle_beta   102.98
_cell_angle_gamma   38.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlIr2
_chemical_formula_sum   'Hf1 Al1 Ir2'
_cell_volume   64.93
_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  0.73  0.0  0.45  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.18  0.0  0.16  1.0
  Ir  Ir3  1  0.29  0.0  0.75  1.0

data_HfAlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.59
_cell_length_c   5.05
_cell_angle_alpha   102.98
_cell_angle_beta   90.0
_cell_angle_gamma   109.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlIr2
_chemical_formula_sum   'Hf1 Al1 Ir2'
_cell_volume   64.93
_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  0.27  0.55  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.71  0.25  1.0
  Ir  Ir3  1  0.0  0.82  0.84  1.0

Hf Al Ir Ir
Hf Al Ir Ir 0 2 o o o 0 2 + o o 0 3 o o o 0 3 + o o 0 0 + - o 0 1 + o o 0 1 + o + 1 2 o o o 1 3 o o - 2 3 o o - 