data_LiTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   4.8
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   102.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Zn
_chemical_formula_sum   'Li1 Ti2 Zn1'
_cell_volume   63.5
_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
  Ti  Ti1  1  0.74  0.4  0.27  1.0
  Ti  Ti2  1  0.8  0.4  0.72  1.0
  Zn  Zn3  1  0.77  0.0  0.49  1.0

data_LiTi2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.8
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   102.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Zn
_chemical_formula_sum   'Li1 Ti2 Zn1'
_cell_volume   63.5
_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
  Ti  Ti1  1  0.74  0.4  0.27  1.0
  Ti  Ti2  1  0.8  0.4  0.72  1.0
  Zn  Zn3  1  0.77  0.0  0.49  1.0

Li Ti Ti Zn
LiTi2Zn crystallizes in the triclinic P1 space group. Li(1) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Ti(2), three equivalent Ti(1), and three equivalent Zn(1) atoms. Both Li(1)-Li(1) bond lengths are 2.65 Å. There is one shorter (2.39 Å) and one longer (3.20 Å) Li(1)-Ti(2) bond length. There are a spread of Li(1)-Ti(1) bond distances ranging from 2.54-3.31 Å. There are a spread of Li(1)-Zn(1) bond distances ranging from 2.53-2.88 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to three equivalent Li(1) and two equivalent Zn(1) atoms. There is one shorter (2.25 Å) and one longer (3.09 Å) Ti(1)-Zn(1) bond length. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Zn(1) atoms. There is one shorter (2.25 Å) and one longer (3.09 Å) Ti(2)-Zn(1) bond length. Zn(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 2.65 Å.