data_Hf2ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07
_cell_length_b   9.07
_cell_length_c   9.07
_cell_angle_alpha   20.31
_cell_angle_beta   20.31
_cell_angle_gamma   20.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrFe
_chemical_formula_sum   'Hf2 Zr1 Fe1'
_cell_volume   78.6
_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  0.0  0.0  0.57  1.0
  Hf  Hf2  1  0.0  0.0  0.06  1.0
  Zr  Zr3  1  0.0  0.0  0.32  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Hf2ZrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   101.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ZrFe
_chemical_formula_sum   'Hf4 Zr2 Fe2'
_cell_volume   157.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.94  1.0
  Hf  Hf1  2  0.0  0.0  0.43  1.0
  Zr  Zr2  2  0.0  0.0  0.68  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

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