data_HfRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe
_chemical_formula_sum   'Hf2 Re2'
_cell_volume   96.49
_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  0.26  0.3  0.09  1.0
  Hf  Hf1  1  0.0  0.61  0.36  1.0
  Re  Re2  1  0.26  0.3  0.36  1.0
  Re  Re3  1  0.0  0.61  0.09  1.0

data_HfRe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfRe
_chemical_formula_sum   'Hf2 Re2'
_cell_volume   96.49
_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  2  0.13  0.85  0.86  1.0
  Re  Re1  2  0.13  0.85  0.14  1.0

Hf Hf Re Re
Hf Hf Re Re 0 2 o o o 1 3 o o o 