data_HfZr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   3.13
_cell_angle_alpha   100.12
_cell_angle_beta   100.12
_cell_angle_gamma   118.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Fe
_chemical_formula_sum   'Hf1 Zr2 Fe1'
_cell_volume   76.49
_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  0.77  0.0  0.0  1.0
  Zr  Zr2  1  0.85  0.65  0.47  1.0
  Zr  Zr3  1  0.85  0.35  0.47  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_HfZr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.34
_cell_length_c   5.45
_cell_angle_alpha   115.14
_cell_angle_beta   100.12
_cell_angle_gamma   103.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Fe
_chemical_formula_sum   'Hf1 Zr2 Fe1'
_cell_volume   76.49
_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  0.0  0.77  1.0
  Zr  Zr1  1  0.12  0.65  0.5  1.0
  Zr  Zr2  1  0.82  0.35  0.19  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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