data_HfAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   132.09
_cell_angle_beta   132.09
_cell_angle_gamma   70.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Fe
_chemical_formula_sum   'Hf1 Al2 Fe1'
_cell_volume   61.14
_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  Hf3  1  0.0  0.0  0.96  1.0
  Al  Al0  1  0.0  0.96  0.98  1.0
  Al  Al1  1  0.96  0.0  0.98  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_HfAl2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   125.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfAl2Fe
_chemical_formula_sum   'Hf2 Al4 Fe2'
_cell_volume   122.27
_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  0.96  1.0
  Al  Al1  4  0.02  0.02  0.02  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

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