data_Hf2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   122.34
_cell_angle_beta   119.0
_cell_angle_gamma   88.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrFe
_chemical_formula_sum   'Hf2 Cr1 Fe1'
_cell_volume   63.71
_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  Hf2  1  0.17  0.0  0.61  1.0
  Hf  Hf3  1  0.0  0.28  0.6  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.21  1.0

data_Hf2CrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   61.0
_cell_angle_beta   61.17
_cell_angle_gamma   61.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrFe
_chemical_formula_sum   'Hf2 Cr1 Fe1'
_cell_volume   63.71
_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  0.83  0.61  1.0
  Hf  Hf1  1  0.28  -0.0  0.32  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.21  1.0

Hf Hf Cr Fe
Hf Hf Cr Fe 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 