data_LiTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   15.39
_cell_angle_beta   15.39
_cell_angle_gamma   15.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Zn
_chemical_formula_sum   'Li1 Ti2 Zn1'
_cell_volume   65.63
_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  0.0  0.0  0.44  1.0
  Ti  Ti2  1  0.0  0.0  0.87  1.0
  Zn  Zn3  1  0.0  0.0  0.15  1.0

data_LiTi2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   2.74
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   98.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTi2Zn
_chemical_formula_sum   'Li2 Ti4 Zn2'
_cell_volume   131.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.13  1.0
  Ti  Ti2  2  0.0  0.0  0.56  1.0
  Zn  Zn3  2  0.0  0.0  0.85  1.0

Li Ti Ti Zn
Li Ti Ti Zn 0 2 o o - 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 