data_TiRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   2.77
_cell_angle_alpha   103.85
_cell_angle_beta   103.85
_cell_angle_gamma   113.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Si
_chemical_formula_sum   'Ti1 Re2 Si1'
_cell_volume   58.29
_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  Ti3  1  0.77  0.0  0.0  1.0
  Re  Re0  1  0.78  0.89  0.25  1.0
  Re  Re1  1  0.78  0.11  0.25  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TiRe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.0
_cell_length_c   5.05
_cell_angle_alpha   118.38
_cell_angle_beta   103.85
_cell_angle_gamma   94.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Si
_chemical_formula_sum   'Ti1 Re2 Si1'
_cell_volume   58.29
_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  0.0  0.0  0.77  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.14  0.89  0.67  1.0
  Re  Re3  1  0.36  0.11  0.89  1.0

Ti Re Re Si