data_NaTiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   137.94
_cell_angle_beta   137.94
_cell_angle_gamma   61.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiSi2
_chemical_formula_sum   'Na1 Ti1 Si2'
_cell_volume   65.58
_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  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.9  0.28  1.0
  Si  Si1  1  0.9  0.0  0.28  1.0
  Si  Si2  1  0.0  0.0  0.55  1.0

data_NaTiSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   5.29
_cell_angle_alpha   111.03
_cell_angle_beta   111.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiSi2
_chemical_formula_sum   'Na1 Ti1 Si2'
_cell_volume   65.58
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.38  0.28  0.38  1.0
  Si  Si2  1  0.28  0.38  0.38  1.0
  Si  Si3  1  0.55  0.55  0.55  1.0

Na Ti Si Si