data_Ti3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   116.93
_cell_angle_beta   116.93
_cell_angle_gamma   116.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Re
_chemical_formula_sum   'Ti3 Re1'
_cell_volume   63.52
_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
  Ti  Ti1  1  0.77  0.72  0.93  1.0
  Ti  Ti2  1  0.23  0.72  0.93  1.0
  Ti  Ti3  1  0.0  0.57  0.93  1.0
  Re  Re0  1  0.0  0.0  0.0  1.0

data_Ti3Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   116.93
_cell_angle_beta   100.21
_cell_angle_gamma   100.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Re
_chemical_formula_sum   'Ti3 Re1'
_cell_volume   63.52
_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
  Ti  Ti0  1  0.93  0.15  0.21  1.0
  Ti  Ti1  1  0.93  0.7  0.21  1.0
  Ti  Ti2  1  0.93  0.93  0.36  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0

Ti Ti Ti Re