data_NaTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.92
_cell_angle_alpha   95.76
_cell_angle_beta   95.76
_cell_angle_gamma   34.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Si
_chemical_formula_sum   'Na1 Ti2 Si1'
_cell_volume   76.37
_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
  Na  Na0  1  0.34  0.0  0.0  1.0
  Ti  Ti2  1  0.57  0.0  0.83  1.0
  Ti  Ti3  1  0.63  0.0  0.11  1.0
  Si  Si1  1  0.88  0.0  0.79  1.0

data_NaTi2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.8
_cell_length_c   5.92
_cell_angle_alpha   95.76
_cell_angle_beta   90.0
_cell_angle_gamma   107.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Si
_chemical_formula_sum   'Na1 Ti2 Si1'
_cell_volume   76.37
_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
  Na  Na0  1  0.0  0.66  1.0  1.0
  Ti  Ti1  1  0.0  0.37  0.89  1.0
  Ti  Ti2  1  0.0  0.43  0.17  1.0
  Si  Si3  1  0.0  0.12  0.21  1.0

Na Ti Ti Si