data_HfFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.43
_cell_length_b   10.43
_cell_length_c   10.43
_cell_angle_alpha   15.36
_cell_angle_beta   15.36
_cell_angle_gamma   15.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe4
_chemical_formula_sum   'Hf1 Fe4'
_cell_volume   69.35
_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  Hf4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.79  1.0
  Fe  Fe2  1  0.0  0.0  0.12  1.0
  Fe  Fe3  1  0.0  0.0  0.31  1.0

data_HfFe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   10.43
_cell_angle_alpha   90.0
_cell_angle_beta   98.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFe4
_chemical_formula_sum   'Hf2 Fe8'
_cell_volume   138.69
_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  0.0  1.0
  Fe  Fe1  2  -0.0  0.0  0.69  1.0
  Fe  Fe2  2  -0.0  0.0  0.88  1.0
  Fe  Fe3  2  -0.0  0.0  0.4  1.0
  Fe  Fe4  2  -0.0  0.0  0.21  1.0

Hf Fe Fe Fe Fe