data_NaCaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.42
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaTi2
_chemical_formula_sum   'Na1 Ca1 Ti2'
_cell_volume   104.94
_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  0.62  0.0  0.13  1.0
  Ca  Ca0  1  0.99  0.71  0.04  1.0
  Ti  Ti2  1  0.4  0.71  0.53  1.0
  Ti  Ti3  1  0.69  0.0  0.78  1.0

data_NaCaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.42
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaTi2
_chemical_formula_sum   'Na1 Ca1 Ti2'
_cell_volume   104.94
_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  0.62  0.0  0.13  1.0
  Ca  Ca1  1  0.99  0.71  0.04  1.0
  Ti  Ti2  1  0.4  0.71  0.53  1.0
  Ti  Ti3  1  0.69  0.0  0.78  1.0

Na Ca Ti Ti
Na Ca Ti Ti 0 1 o - o 0 3 o o - 1 3 + + - 1 3 o + - 1 3 o o - 2 3 - + o 2 3 o o o 2 3 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
NaCaTi2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one Ti(1) atom. There is one shorter (1.81 Å) and one longer (2.46 Å) Na(1)-Ca(1) bond length. The Na(1)-Ti(1) bond length is 3.82 Å. Ca(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Ti(2) atom. The Ca(1)-Ti(2) bond length is 2.69 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ti(2), and four equivalent Ti(1) atoms. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.69-3.49 Å. There are two shorter (3.41 Å) and two longer (3.42 Å) Ti(1)-Ti(1) bond lengths. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Ca(1) and three equivalent Ti(1) atoms.