data_LiTaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   2.59
_cell_angle_alpha   96.71
_cell_angle_beta   96.71
_cell_angle_gamma   114.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaTi2
_chemical_formula_sum   'Li1 Ta1 Ti2'
_cell_volume   68.44
_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
  Ta  Ta1  1  0.94  0.0  0.0  1.0
  Ti  Ti2  1  0.19  0.7  0.27  1.0
  Ti  Ti3  1  0.19  0.3  0.27  1.0

data_LiTaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   114.78
_cell_angle_beta   96.71
_cell_angle_gamma   96.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaTi2
_chemical_formula_sum   'Li1 Ta1 Ti2'
_cell_volume   68.44
_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
  Ta  Ta1  1  0.0  0.94  0.0  1.0
  Ti  Ti2  1  0.27  0.19  0.3  1.0
  Ti  Ti3  1  0.27  0.19  0.7  1.0

Li Ta Ti Ti