data_HfFe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe5
_chemical_formula_sum   'Hf1 Fe5'
_cell_volume   77.43
_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  Hf5  1  0.53  0.0  0.04  1.0
  Fe  Fe0  1  0.53  0.11  0.0  1.0
  Fe  Fe1  1  0.53  0.89  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.53  0.97  0.04  1.0
  Fe  Fe4  1  0.53  0.03  0.04  1.0

data_HfFe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.09
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   103.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe5
_chemical_formula_sum   'Hf1 Fe5'
_cell_volume   77.43
_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  0.96  0.47  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.03  0.96  0.5  1.0
  Fe  Fe3  1  0.11  -0.0  0.58  1.0
  Fe  Fe4  1  0.89  -0.0  0.37  1.0
  Fe  Fe5  1  0.97  0.96  0.44  1.0

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