data_HfAl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   4.14
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Re
_chemical_formula_sum   'Hf1 Al2 Re1'
_cell_volume   65.86
_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  Hf2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.4  0.07  0.15  1.0
  Al  Al1  1  0.4  0.07  0.54  1.0
  Re  Re3  1  0.0  0.0  0.85  1.0

data_HfAl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.14
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2Re
_chemical_formula_sum   'Hf1 Al2 Re1'
_cell_volume   65.86
_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  0.0  1.0
  Al  Al1  1  0.4  0.07  0.15  1.0
  Al  Al2  1  0.4  0.07  0.54  1.0
  Re  Re3  1  0.0  0.0  0.85  1.0

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