data_Na2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   154.76
_cell_angle_beta   136.9
_cell_angle_gamma   50.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaTi
_chemical_formula_sum   'Na2 Ta1 Ti1'
_cell_volume   83.57
_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  0.43  0.02  1.0
  Na  Na1  1  0.44  0.0  0.95  1.0
  Ta  Ta2  1  0.0  0.0  0.97  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_Na2TaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.85
_cell_length_c   6.6
_cell_angle_alpha   111.55
_cell_angle_beta   102.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaTi
_chemical_formula_sum   'Na2 Ta1 Ti1'
_cell_volume   83.57
_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  0.95  0.51  1.0
  Na  Na1  1  0.57  0.59  0.59  1.0
  Ta  Ta2  1  0.0  0.97  0.97  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

Na Na Ta Ti
Na Na Ta Ti 0 0 o + + 0 1 o o - 0 1 o + o 0 3 o o o 0 2 o o - 1 1 o + + 1 2 o o o 2 3 o o + 
Na2TiTa crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to four equivalent Na(2) and one Ta(1) atom. There are a spread of Na(1)-Na(2) bond distances ranging from 2.42-3.33 Å. The Na(1)-Ta(1) bond length is 2.52 Å. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent Na(2), four equivalent Na(1), one Ti(1), and one Ta(1) atom. Both Na(2)-Na(2) bond lengths are 2.89 Å. The Na(2)-Ti(1) bond length is 3.45 Å. The Na(2)-Ta(1) bond length is 3.01 Å. Ti(1) is bonded in a single-bond geometry to one Na(2) and one Ta(1) atom. The Ti(1)-Ta(1) bond length is 0.20 Å. Ta(1) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one Ti(1) atom.