data_LiCaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   150.36
_cell_angle_beta   133.97
_cell_angle_gamma   55.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaTi2
_chemical_formula_sum   'Li1 Ca1 Ti2'
_cell_volume   80.74
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.4  1.0
  Ti  Ti2  1  0.56  0.0  0.42  1.0
  Ti  Ti3  1  0.0  0.39  0.98  1.0

data_LiCaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.78
_cell_length_c   6.11
_cell_angle_alpha   113.02
_cell_angle_beta   104.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaTi2
_chemical_formula_sum   'Li1 Ca1 Ti2'
_cell_volume   80.74
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.6  0.6  0.6  1.0
  Ti  Ti2  1  0.02  0.41  0.41  1.0
  Ti  Ti3  1  0.14  0.58  0.14  1.0

Li Ca Ti Ti
LiCaTi2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. The Li(1)-Ca(1) bond length is 2.47 Å. The Li(1)-Ti(2) bond length is 2.48 Å. There is one shorter (2.48 Å) and one longer (2.55 Å) Li(1)-Ti(1) bond length. Ca(1) is bonded in a distorted water-like geometry to one Li(1) and two equivalent Ti(2) atoms. There is one shorter (1.87 Å) and one longer (1.96 Å) Ca(1)-Ti(2) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Li(1) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 2.20 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ca(1), and one Ti(1) atom.