data_Hf2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   146.0
_cell_angle_beta   132.71
_cell_angle_gamma   59.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrFe
_chemical_formula_sum   'Hf2 Cr1 Fe1'
_cell_volume   64.01
_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  Hf2  1  0.0  0.0  0.58  1.0
  Hf  Hf3  1  0.0  0.16  0.41  1.0
  Cr  Cr0  1  0.0  0.0  0.16  1.0
  Fe  Fe1  1  0.58  0.0  0.23  1.0

data_Hf2CrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.33
_cell_length_c   5.4
_cell_angle_alpha   113.65
_cell_angle_beta   107.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrFe
_chemical_formula_sum   'Hf2 Cr1 Fe1'
_cell_volume   64.01
_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  0.42  0.42  0.42  1.0
  Hf  Hf1  1  0.59  0.76  0.76  1.0
  Cr  Cr2  1  0.84  0.84  0.84  1.0
  Fe  Fe3  1  0.35  0.77  0.35  1.0

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