data_Ti2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   107.7
_cell_angle_beta   107.7
_cell_angle_gamma   113.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Re
_chemical_formula_sum   'Ti4 Re2'
_cell_volume   104.19
_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
  Ti  Ti2  1  0.97  0.06  0.0  1.0
  Ti  Ti3  1  0.97  0.94  0.83  1.0
  Ti  Ti4  1  0.06  0.09  0.0  1.0
  Ti  Ti5  1  0.06  0.97  0.83  1.0
  Re  Re0  1  0.0  0.0  0.42  1.0
  Re  Re1  1  0.0  0.0  0.25  1.0

data_Ti2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   107.7
_cell_angle_beta   107.7
_cell_angle_gamma   113.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Re
_chemical_formula_sum   'Ti4 Re2'
_cell_volume   104.19
_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
  Ti  Ti0  1  0.03  0.94  0.0  1.0
  Ti  Ti1  1  0.77  0.86  0.83  1.0
  Ti  Ti2  1  0.86  0.89  0.83  1.0
  Ti  Ti3  1  0.94  0.91  0.0  1.0
  Re  Re4  1  0.25  0.25  0.25  1.0
  Re  Re5  1  0.42  0.42  0.42  1.0

Ti Ti Ti Ti Re Re
Ti Ti Ti Ti Re Re 0 2 + o o 1 3 + o o 4 5 o o o 