data_Hf4Re3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.66
_cell_length_b   12.66
_cell_length_c   12.66
_cell_angle_alpha   165.38
_cell_angle_beta   165.38
_cell_angle_gamma   20.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Re3
_chemical_formula_sum   'Hf4 Re3'
_cell_volume   129.09
_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  0.71  1.0
  Hf  Hf1  1  0.0  0.0  0.83  1.0
  Hf  Hf2  1  0.0  0.0  0.07  1.0
  Hf  Hf3  1  0.0  0.0  0.19  1.0
  Re  Re4  1  0.0  0.0  0.0  1.0
  Re  Re5  1  0.0  0.0  0.94  1.0
  Re  Re6  1  0.0  0.0  0.96  1.0

data_Hf4Re3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   100.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf4Re3
_chemical_formula_sum   'Hf8 Re6'
_cell_volume   258.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.07  0.0  0.07  1.0
  Hf  Hf1  2  0.19  0.0  0.19  1.0
  Hf  Hf2  2  0.21  0.5  0.71  1.0
  Hf  Hf3  2  0.33  0.5  0.83  1.0
  Re  Re4  2  0.0  0.0  0.0  1.0
  Re  Re5  2  0.44  0.5  0.94  1.0
  Re  Re6  2  0.46  0.5  0.96  1.0

Hf Hf Hf Hf Re Re Re
Hf Hf Hf Hf Re Re Re 0 1 o o o 1 6 o o o 1 5 o o o 2 4 o o o 2 3 o o o 4 6 o o - 5 6 o o o 