data_Hf2InFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InFe
_chemical_formula_sum   'Hf2 In1 Fe1'
_cell_volume   75.01
_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  0.54  0.89  0.61  1.0
  Hf  Hf2  1  0.54  0.11  0.61  1.0
  In  In3  1  0.08  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Hf2InFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   101.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InFe
_chemical_formula_sum   'Hf2 In1 Fe1'
_cell_volume   75.01
_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  0.54  0.11  1.0
  Hf  Hf1  1  0.61  0.54  0.89  1.0
  In  In2  1  -0.0  0.08  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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