data_Hf3Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Fe5
_chemical_formula_sum   'Hf6 Fe10'
_cell_volume   246.48
_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  0.55  0.52  0.74  1.0
  Hf  Hf11  1  0.68  0.02  0.25  1.0
  Hf  Hf12  1  0.91  0.0  0.74  1.0
  Hf  Hf13  1  0.45  0.52  0.25  1.0
  Hf  Hf14  1  0.64  0.0  0.25  1.0
  Hf  Hf15  1  0.32  0.02  0.74  1.0
  Fe  Fe0  1  0.25  0.3  0.25  1.0
  Fe  Fe1  1  0.98  0.24  0.74  1.0
  Fe  Fe2  1  0.5  0.0  0.25  1.0
  Fe  Fe3  1  0.75  0.3  0.74  1.0
  Fe  Fe4  1  0.0  0.36  0.0  1.0
  Fe  Fe5  1  0.0  0.36  0.5  1.0
  Fe  Fe6  1  0.77  0.18  0.0  1.0
  Fe  Fe7  1  0.77  0.18  0.5  1.0
  Fe  Fe8  1  0.05  0.0  0.74  1.0
  Fe  Fe9  1  0.02  0.24  0.25  1.0

data_Hf3Fe5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   7.55
_cell_length_b   4.99
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf3Fe5
_chemical_formula_sum   'Hf6 Fe10'
_cell_volume   246.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.32  0.0  0.02  1.0
  Hf  Hf1  1  0.45  0.5  0.52  1.0
  Hf  Hf2  1  0.55  0.0  0.52  1.0
  Hf  Hf3  1  0.64  0.5  0.0  1.0
  Hf  Hf4  1  0.68  0.5  0.02  1.0
  Hf  Hf5  1  0.91  0.0  0.0  1.0
  Fe  Fe6  2  0.0  0.26  0.36  1.0
  Fe  Fe7  2  0.77  0.26  0.18  1.0
  Fe  Fe8  1  0.02  0.5  0.24  1.0
  Fe  Fe9  1  0.05  0.0  0.0  1.0
  Fe  Fe10  1  0.25  0.5  0.3  1.0
  Fe  Fe11  1  0.5  0.5  0.0  1.0
  Fe  Fe12  1  0.75  0.0  0.3  1.0
  Fe  Fe13  1  0.98  0.0  0.24  1.0

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