data_Na2TiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiCl
_chemical_formula_sum   'Na2 Ti1 Cl1'
_cell_volume   92.6
_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  Na1  1  0.6  0.6  0.73  1.0
  Na  Na2  1  0.6  0.6  0.28  1.0
  Ti  Ti3  1  0.0  0.0  0.5  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Na2TiCl
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   9.01
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Na2TiCl
_chemical_formula_sum   'Na4 Ti2 Cl2'
_cell_volume   185.19
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.27  0.0  0.6  1.0
  Ti  Ti1  2  0.5  0.0  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Na Na Ti Cl
Na Na Ti Cl 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 0 + o o 0 0 o + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o + o 1 3 + o o 1 3 + + o 1 3 o o o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
Na2TiCl crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to one Ti(1) and three equivalent Cl(1) atoms. The Na(1)-Ti(1) bond length is 2.73 Å. There is one shorter (3.01 Å) and two longer (3.35 Å) Na(1)-Cl(1) bond lengths. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to one Ti(1) and three equivalent Cl(1) atoms. The Na(2)-Ti(1) bond length is 2.73 Å. There is one shorter (3.07 Å) and two longer (3.40 Å) Na(2)-Cl(1) bond lengths. Ti(1) is bonded in a 2-coordinate geometry to one Na(1) and one Na(2) atom. Cl(1) is bonded in a distorted water-like geometry to three equivalent Na(1) and three equivalent Na(2) atoms.