data_Hf4Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Fe5
_chemical_formula_sum   'Hf8 Fe10'
_cell_volume   279.3
_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  Hf10  1  0.0  0.0  0.64  1.0
  Hf  Hf11  1  0.0  0.0  0.0  1.0
  Hf  Hf12  1  0.9  0.0  0.96  1.0
  Hf  Hf13  1  0.55  0.24  0.96  1.0
  Hf  Hf14  1  0.46  0.53  0.96  1.0
  Hf  Hf15  1  0.92  0.0  0.32  1.0
  Hf  Hf16  1  0.54  0.53  0.32  1.0
  Hf  Hf17  1  0.45  0.24  0.32  1.0
  Fe  Fe0  1  0.38  0.0  0.96  1.0
  Fe  Fe1  1  0.81  0.06  0.96  1.0
  Fe  Fe2  1  0.72  0.71  0.96  1.0
  Fe  Fe3  1  0.44  0.0  0.32  1.0
  Fe  Fe4  1  0.28  0.71  0.32  1.0
  Fe  Fe5  1  0.19  0.06  0.32  1.0
  Fe  Fe6  1  0.0  0.51  0.64  1.0
  Fe  Fe7  1  0.91  0.26  0.0  1.0
  Fe  Fe8  1  0.91  0.26  0.64  1.0
  Fe  Fe9  1  0.0  0.51  0.0  1.0

data_Hf4Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   7.82
_cell_length_c   7.82
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Fe5
_chemical_formula_sum   'Hf8 Fe10'
_cell_volume   279.3
_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  0.0  1.0
  Hf  Hf1  1  0.32  0.45  0.24  1.0
  Hf  Hf2  1  0.32  0.54  0.53  1.0
  Hf  Hf3  1  0.32  0.92  0.0  1.0
  Hf  Hf4  1  0.64  0.0  0.0  1.0
  Hf  Hf5  1  0.96  0.46  0.53  1.0
  Hf  Hf6  1  0.96  0.55  0.24  1.0
  Hf  Hf7  1  0.96  0.9  0.0  1.0
  Fe  Fe8  1  0.0  0.0  0.51  1.0
  Fe  Fe9  1  0.0  0.91  0.26  1.0
  Fe  Fe10  1  0.32  0.19  0.06  1.0
  Fe  Fe11  1  0.32  0.28  0.71  1.0
  Fe  Fe12  1  0.32  0.44  0.0  1.0
  Fe  Fe13  1  0.64  0.0  0.51  1.0
  Fe  Fe14  1  0.64  0.91  0.26  1.0
  Fe  Fe15  1  0.96  0.38  0.0  1.0
  Fe  Fe16  1  0.96  0.72  0.71  1.0
  Fe  Fe17  1  0.96  0.81  0.06  1.0

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