data_Ti2ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.12
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReSi
_chemical_formula_sum   'Ti2 Re1 Si1'
_cell_volume   58.85
_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  0.0  0.06  0.1  1.0
  Ti  Ti3  1  0.7  0.06  0.0  1.0
  Re  Re0  1  0.7  0.0  0.1  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Ti2ReSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.12
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReSi
_chemical_formula_sum   'Ti2 Re1 Si1'
_cell_volume   58.85
_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  0.06  0.1  1.0
  Ti  Ti1  1  0.7  0.06  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.7  0.0  0.1  1.0

Ti Ti Re Si
Ti Ti Re Si 0 3 o o o 1 2 o o o 