data_HfIn2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   144.66
_cell_angle_beta   129.01
_cell_angle_gamma   63.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Re
_chemical_formula_sum   'Hf1 In2 Re1'
_cell_volume   79.21
_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
  In  In1  1  0.0  0.42  0.27  1.0
  In  In2  1  0.71  0.0  0.52  1.0
  Re  Re3  1  0.0  0.0  0.78  1.0

data_HfIn2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.85
_cell_length_c   5.63
_cell_angle_alpha   115.5
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Re
_chemical_formula_sum   'Hf1 In2 Re1'
_cell_volume   79.21
_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
  In  In1  1  0.19  0.48  0.19  1.0
  In  In2  1  0.73  0.16  0.16  1.0
  Re  Re3  1  0.22  0.22  0.22  1.0

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