data_TiRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   145.05
_cell_angle_beta   132.48
_cell_angle_gamma   60.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Si
_chemical_formula_sum   'Ti1 Re2 Si1'
_cell_volume   57.4
_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  0.0  0.08  0.24  1.0
  Re  Re0  1  0.0  0.0  0.05  1.0
  Re  Re1  1  0.55  0.0  0.25  1.0
  Si  Si2  1  0.0  0.0  0.37  1.0

data_TiRe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.16
_cell_length_c   5.16
_cell_angle_alpha   113.76
_cell_angle_beta   107.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Si
_chemical_formula_sum   'Ti1 Re2 Si1'
_cell_volume   57.4
_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  0.92  0.16  0.16  1.0
  Re  Re1  1  0.0  0.05  0.05  1.0
  Re  Re2  1  0.0  0.25  0.7  1.0
  Si  Si3  1  0.0  0.37  0.37  1.0

Ti Re Re Si