data_HfFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   95.47
_cell_angle_beta   95.47
_cell_angle_gamma   144.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe4
_chemical_formula_sum   'Hf1 Fe4'
_cell_volume   66.48
_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  0.29  0.1  0.52  1.0
  Fe  Fe1  1  0.1  0.71  0.52  1.0
  Fe  Fe2  1  0.21  0.6  0.0  1.0
  Fe  Fe3  1  0.01  0.21  0.0  1.0

data_HfFe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   84.53
_cell_angle_beta   72.01
_cell_angle_gamma   72.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe4
_chemical_formula_sum   'Hf1 Fe4'
_cell_volume   66.48
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.19  0.52  0.39  1.0
  Fe  Fe2  1  0.21  0.0  0.8  1.0
  Fe  Fe3  1  0.58  0.52  0.2  1.0
  Fe  Fe4  1  0.6  0.0  0.61  1.0

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