data_Hf5Fe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Fe4
_chemical_formula_sum   'Hf10 Fe8'
_cell_volume   297.66
_cell_formula_units_Z   2
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  Hf8  1  0.14  0.0  0.25  1.0
  Hf  Hf9  1  0.93  0.86  0.25  1.0
  Hf  Hf10  1  0.82  0.89  0.25  1.0
  Hf  Hf11  1  0.65  0.0  0.42  1.0
  Hf  Hf12  1  0.18  0.89  0.42  1.0
  Hf  Hf13  1  0.07  0.86  0.42  1.0
  Hf  Hf14  1  0.0  0.5  0.83  1.0
  Hf  Hf15  1  0.89  0.25  0.0  1.0
  Hf  Hf16  1  0.89  0.25  0.83  1.0
  Hf  Hf17  1  0.0  0.5  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.83  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.79  0.0  0.25  1.0
  Fe  Fe3  1  0.61  0.15  0.25  1.0
  Fe  Fe4  1  0.5  0.6  0.25  1.0
  Fe  Fe5  1  0.0  0.0  0.42  1.0
  Fe  Fe6  1  0.5  0.6  0.42  1.0
  Fe  Fe7  1  0.39  0.15  0.42  1.0

data_Hf5Fe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   7.79
_cell_length_c   7.79
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Fe4
_chemical_formula_sum   'Hf10 Fe8'
_cell_volume   297.66
_cell_formula_units_Z   2
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  0.5  1.0
  Hf  Hf1  1  0.0  0.89  0.25  1.0
  Hf  Hf2  1  0.25  0.14  0.0  1.0
  Hf  Hf3  1  0.25  0.82  0.89  1.0
  Hf  Hf4  1  0.25  0.93  0.86  1.0
  Hf  Hf5  1  0.42  0.07  0.86  1.0
  Hf  Hf6  1  0.42  0.18  0.89  1.0
  Hf  Hf7  1  0.42  0.65  0.0  1.0
  Hf  Hf8  1  0.83  -0.0  0.5  1.0
  Hf  Hf9  1  0.83  0.89  0.25  1.0
  Fe  Fe10  1  0.0  0.0  0.0  1.0
  Fe  Fe11  1  0.25  0.5  0.6  1.0
  Fe  Fe12  1  0.25  0.61  0.15  1.0
  Fe  Fe13  1  0.25  0.79  0.0  1.0
  Fe  Fe14  1  0.42  0.0  0.0  1.0
  Fe  Fe15  1  0.42  0.39  0.15  1.0
  Fe  Fe16  1  0.42  0.5  0.6  1.0
  Fe  Fe17  1  0.83  0.0  0.0  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Fe Fe Fe Fe Fe Fe Fe Fe
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Fe Fe Fe Fe Fe Fe Fe Fe 0 5 o - o 0 1 - - o 0 15 o o o 0 4 o - o 0 17 o o o 1 2 o o o 1 15 + + o 2 12 o + o 2 15 + + o 3 13 o o o 3 12 o o o 4 5 o o o 4 17 o + o 5 15 o + o 6 9 o o + 7 8 o o - 10 11 o o + 13 17 o o o 14 16 o o o 