data_Ti3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Si5
_chemical_formula_sum   'Ti3 Si5'
_cell_volume   114.79
_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  Ti5  1  0.98  0.0  0.0  1.0
  Ti  Ti6  1  0.98  0.72  0.77  1.0
  Ti  Ti7  1  0.98  0.28  0.77  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.99  0.04  0.0  1.0
  Si  Si2  1  0.99  0.96  0.0  1.0
  Si  Si3  1  0.11  0.0  0.77  1.0
  Si  Si4  1  0.86  0.0  0.77  1.0

data_Ti3Si5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.54
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti3Si5
_chemical_formula_sum   'Ti3 Si5'
_cell_volume   114.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.77  0.28  0.98  1.0
  Ti  Ti1  1  -0.0  0.0  0.98  1.0
  Si  Si2  2  -0.0  0.04  0.99  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Si  Si4  1  0.77  0.0  0.11  1.0
  Si  Si5  1  0.77  0.0  0.86  1.0

Ti Ti Ti Si Si Si Si Si