data_Hf2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   143.89
_cell_angle_beta   134.28
_cell_angle_gamma   59.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeIr
_chemical_formula_sum   'Hf2 Fe1 Ir1'
_cell_volume   67.41
_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  0.11  0.64  1.0
  Hf  Hf2  1  0.0  0.0  0.4  1.0
  Fe  Fe0  1  0.0  0.0  0.16  1.0
  Ir  Ir3  1  0.69  0.0  0.69  1.0

data_Hf2FeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.23
_cell_length_c   5.44
_cell_angle_alpha   112.86
_cell_angle_beta   108.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeIr
_chemical_formula_sum   'Hf2 Fe1 Ir1'
_cell_volume   67.41
_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  0.4  0.4  1.0
  Hf  Hf1  1  0.89  0.53  0.53  1.0
  Fe  Fe2  1  0.0  0.16  0.16  1.0
  Ir  Ir3  1  0.0  0.69  0.01  1.0

Hf Hf Fe Ir
Hf Hf Fe Ir 0 1 o o o 1 2 o o o 2 3 - o - 