data_Hf4Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.16
_cell_length_b   12.16
_cell_length_c   12.16
_cell_angle_alpha   165.06
_cell_angle_beta   165.06
_cell_angle_gamma   21.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Fe3
_chemical_formula_sum   'Hf4 Fe3'
_cell_volume   119.63
_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  0.71  1.0
  Hf  Hf4  1  0.0  0.0  0.4  1.0
  Hf  Hf5  1  0.0  0.0  0.51  1.0
  Hf  Hf6  1  0.0  0.0  0.2  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.59  1.0
  Fe  Fe2  1  0.0  0.0  0.32  1.0

data_Hf4Fe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   100.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf4Fe3
_chemical_formula_sum   'Hf8 Fe6'
_cell_volume   239.27
_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  0.01  0.5  0.51  1.0
  Hf  Hf1  2  0.2  0.0  0.2  1.0
  Hf  Hf2  2  0.21  0.5  0.71  1.0
  Hf  Hf3  2  0.4  0.0  0.4  1.0
  Fe  Fe4  2  0.0  0.0  0.0  1.0
  Fe  Fe5  2  0.09  0.5  0.59  1.0
  Fe  Fe6  2  0.32  0.0  0.32  1.0

Hf Hf Hf Hf Fe Fe Fe