data_NaLaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   10.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaTi2
_chemical_formula_sum   'Na1 La1 Ti2'
_cell_volume   99.54
_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  0.0  0.0  0.15  1.0
  La  La0  1  0.54  0.54  0.84  1.0
  Ti  Ti2  1  0.54  0.54  0.48  1.0
  Ti  Ti3  1  0.0  0.0  0.23  1.0

data_NaLaTi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   10.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLaTi2
_chemical_formula_sum   'Na2 La2 Ti4'
_cell_volume   199.07
_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  0.15  1.0
  La  La1  2  0.04  0.5  0.84  1.0
  Ti  Ti2  2  0.0  0.0  0.23  1.0
  Ti  Ti3  2  0.04  0.5  0.48  1.0

Na La Ti Ti
Na La Ti Ti 0 3 o o o 1 1 + o o 1 1 o + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
NaLaTi2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a single-bond geometry to four equivalent La(1) and one Ti(2) atom. There are a spread of Na(1)-La(1) bond distances ranging from 3.83-4.03 Å. The Na(1)-Ti(2) bond length is 0.80 Å. La(1) is bonded in a 9-coordinate geometry to four equivalent Na(1), four equivalent La(1), and one Ti(1) atom. All La(1)-La(1) bond lengths are 3.08 Å. The La(1)-Ti(1) bond length is 3.80 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to one La(1), four equivalent Ti(1), and four equivalent Ti(2) atoms. All Ti(1)-Ti(1) bond lengths are 3.08 Å. There are a spread of Ti(1)-Ti(2) bond distances ranging from 3.27-3.51 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Na(1) and four equivalent Ti(1) atoms.