data_Hf5Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   9.8
_cell_angle_alpha   120.25
_cell_angle_beta   120.25
_cell_angle_gamma   35.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Fe3
_chemical_formula_sum   'Hf5 Fe3'
_cell_volume   142.32
_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  0.63  0.0  0.51  1.0
  Hf  Hf4  1  0.72  0.0  0.66  1.0
  Hf  Hf5  1  0.33  0.0  0.59  1.0
  Hf  Hf6  1  0.86  0.0  0.8  1.0
  Hf  Hf7  1  0.43  0.0  0.26  1.0
  Fe  Fe0  1  1.0  0.0  0.24  1.0
  Fe  Fe1  1  0.05  0.0  0.64  1.0
  Fe  Fe2  1  0.47  0.0  0.51  1.0

data_Hf5Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.45
_cell_length_c   8.48
_cell_angle_alpha   86.55
_cell_angle_beta   78.8
_cell_angle_gamma   72.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Fe3
_chemical_formula_sum   'Hf5 Fe3'
_cell_volume   142.32
_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  0.06  0.8  1.0
  Hf  Hf1  1  0.0  0.06  0.66  1.0
  Hf  Hf2  1  0.0  0.12  0.51  1.0
  Hf  Hf3  1  0.0  0.16  0.26  1.0
  Hf  Hf4  1  0.0  0.74  0.59  1.0
  Fe  Fe5  1  0.0  0.41  0.64  1.0
  Fe  Fe6  1  0.0  0.76  0.24  1.0
  Fe  Fe7  1  0.0  0.97  0.51  1.0

Hf Hf Hf Hf Hf Fe Fe Fe
Hf Hf Hf Hf Hf Fe Fe Fe 0 7 o o o 0 1 o o o 0 4 o o o 0 6 + o o 1 7 o o o 1 3 o o o 1 6 + o o 2 7 o o o 2 6 o o o 4 5 - o o 4 7 o o o 5 7 + o o 