data_TiNbSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbSi2
_chemical_formula_sum   'Ti1 Nb1 Si2'
_cell_volume   60.2
_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
  Nb  Nb0  1  0.0  0.0  0.79  1.0
  Si  Si1  1  0.41  0.41  0.74  1.0
  Si  Si2  1  0.41  0.41  0.85  1.0

data_TiNbSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNbSi2
_chemical_formula_sum   'Ti2 Nb2 Si4'
_cell_volume   120.41
_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
  Nb  Nb1  2  0.0  0.0  0.79  1.0
  Si  Si2  2  0.41  0.0  0.74  1.0
  Si  Si3  2  0.41  0.0  0.85  1.0

Ti Nb Si Si