data_HfRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   108.28
_cell_angle_beta   108.28
_cell_angle_gamma   38.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Si
_chemical_formula_sum   'Hf1 Re2 Si1'
_cell_volume   63.8
_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  0.72  0.0  0.25  1.0
  Re  Re1  1  0.25  0.0  0.95  1.0
  Re  Re2  1  0.2  0.0  0.56  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_HfRe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   108.28
_cell_angle_beta   109.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Si
_chemical_formula_sum   'Hf1 Re2 Si1'
_cell_volume   63.8
_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  0.25  0.72  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.56  0.2  1.0
  Re  Re3  1  0.0  0.95  0.25  1.0

Hf Re Re Si
Hf Re Re Si 0 1 o o - 0 3 + o o 0 2 + o o 1 3 o o + 1 2 o o o 