data_Hf2InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.93
_cell_angle_alpha   113.78
_cell_angle_beta   113.78
_cell_angle_gamma   41.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InIr
_chemical_formula_sum   'Hf2 In1 Ir1'
_cell_volume   77.3
_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  0.61  0.0  0.34  1.0
  Hf  Hf1  1  0.8  0.0  0.11  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.7  0.0  0.23  1.0

data_Hf2InIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.93
_cell_length_c   5.1
_cell_angle_alpha   113.78
_cell_angle_beta   110.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InIr
_chemical_formula_sum   'Hf2 In1 Ir1'
_cell_volume   77.3
_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  0.11  0.8  1.0
  Hf  Hf1  1  0.0  0.34  0.61  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.23  0.7  1.0

Hf Hf In Ir
Hf Hf In Ir 0 3 o o o 1 3 o o o 1 2 + o o 