data_TiFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   3.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSi2
_chemical_formula_sum   'Ti1 Fe1 Si2'
_cell_volume   49.83
_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  0.0  0.0  1.0
  Fe  Fe0  1  0.85  0.85  0.0  1.0
  Si  Si1  1  0.85  0.0  0.81  1.0
  Si  Si2  1  0.0  0.85  0.81  1.0

data_TiFeSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFeSi2
_chemical_formula_sum   'Ti2 Fe2 Si4'
_cell_volume   99.65
_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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.35  0.5  -0.0  1.0
  Si  Si2  4  0.43  0.43  0.81  1.0

Ti Fe Si Si
Ti Fe Si Si 0 1 - - o 0 2 - o - 0 3 o - - 1 3 + o - 1 2 o + - 2 3 + - o 