data_NaTiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiSi2
_chemical_formula_sum   'Na1 Ti1 Si2'
_cell_volume   64.64
_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  0.04  0.04  0.0  1.0
  Si  Si1  1  0.0  0.04  0.94  1.0
  Si  Si2  1  0.04  0.0  0.94  1.0

data_NaTiSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTiSi2
_chemical_formula_sum   'Na2 Ti2 Si4'
_cell_volume   129.28
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.04  0.0  0.0  1.0
  Si  Si2  4  0.02  0.02  0.94  1.0

Na Ti Si Si
Na Ti Si Si 0 3 o o - 0 2 o o - 0 1 o o o 1 2 o o - 1 3 o o - 2 3 o o o 
NaTiSi2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaTiSi2 clusters. Na(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Si(1) atoms. The Na(1)-Ti(1) bond length is 0.23 Å. Both Na(1)-Si(1) bond lengths are 0.28 Å. Ti(1) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Si(1) atoms. Both Ti(1)-Si(1) bond lengths are 0.28 Å. Si(1) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 0.23 Å.