data_Ti2ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   125.63
_cell_angle_beta   125.63
_cell_angle_gamma   80.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReSi
_chemical_formula_sum   'Ti2 Re1 Si1'
_cell_volume   59.46
_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  Ti2  1  0.07  0.0  0.73  1.0
  Ti  Ti3  1  0.0  0.07  0.73  1.0
  Re  Re0  1  0.0  0.0  0.46  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Ti2ReSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   130.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2ReSi
_chemical_formula_sum   'Ti4 Re2 Si2'
_cell_volume   118.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.31  0.04  0.34  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.04  0.5  0.54  1.0

Ti Ti Re Si