data_LiTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   133.85
_cell_angle_beta   133.85
_cell_angle_gamma   67.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Zn
_chemical_formula_sum   'Li1 Ti2 Zn1'
_cell_volume   63.54
_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  0.96  0.0  0.08  1.0
  Ti  Ti2  1  0.0  0.0  0.15  1.0
  Zn  Zn3  1  0.0  0.96  0.08  1.0

data_LiTi2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.99
_cell_angle_alpha   113.07
_cell_angle_beta   113.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Zn
_chemical_formula_sum   'Li1 Ti2 Zn1'
_cell_volume   63.54
_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  0.08  0.12  0.12  1.0
  Ti  Ti2  1  0.15  0.15  0.15  1.0
  Zn  Zn3  1  0.12  0.08  0.12  1.0

Li Ti Ti Zn