data_Li2TiCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   2.97
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   109.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCoO4
_chemical_formula_sum   'Li2 Ti1 Co1 O4'
_cell_volume   74.78
_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  0.14  0.49  0.44  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.58  0.49  0.0  1.0
  Co  Co3  1  0.72  0.0  0.44  1.0
  O  O4  1  0.43  0.49  0.71  1.0
  O  O5  1  0.0  0.49  0.16  1.0
  O  O6  1  0.39  0.0  0.09  1.0
  O  O7  1  0.04  0.0  0.79  1.0

data_Li2TiCoO4
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.16
_cell_length_b   2.97
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   109.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2TiCoO4
_chemical_formula_sum   'Li2 Ti1 Co1 O4'
_cell_volume   74.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.0  1.0
  Li  Li1  1  0.14  0.0  0.44  1.0
  Ti  Ti2  1  0.58  0.0  0.0  1.0
  Co  Co3  1  0.72  0.5  0.44  1.0
  O  O4  1  0.0  0.0  0.16  1.0
  O  O5  1  0.04  0.5  0.79  1.0
  O  O6  1  0.39  0.5  0.09  1.0
  O  O7  1  0.43  0.0  0.71  1.0

Li Li Ti Co O O O O
Li Li Ti Co O O O O 0 5 o o o 0 4 o o o 1 7 o o - 1 6 o o o 2 4 o o - 2 6 o + o 2 6 o o o 3 6 o o o 3 7 + o o 6 7 o o - 
Li2CoTiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(2) atom. The Li(1)-O(1) bond length is 1.69 Å. The Li(1)-O(2) bond length is 1.34 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. The Li(2)-O(3) bond length is 1.91 Å. The Li(2)-O(4) bond length is 1.20 Å. There is one shorter (1.68 Å) and one longer (1.75 Å) Li(2)-O(2) bond length. Ti(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Ti(1)-O(1) bond length is 1.45 Å. The Ti(1)-O(2) bond length is 2.05 Å. There is one shorter (1.89 Å) and one longer (1.95 Å) Ti(1)-O(3) bond length. Co(1) is bonded in a linear geometry to one O(3) and one O(4) atom. The Co(1)-O(3) bond length is 2.02 Å. The Co(1)-O(4) bond length is 2.02 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Ti(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(2) and one Co(1) atom.