data_LiZr2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57
_cell_length_b   10.57
_cell_length_c   10.57
_cell_angle_alpha   16.66
_cell_angle_beta   16.66
_cell_angle_gamma   16.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ti
_chemical_formula_sum   'Li1 Zr2 Ti1'
_cell_volume   84.56
_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
  Zr  Zr2  1  0.0  0.0  0.66  1.0
  Zr  Zr3  1  0.0  0.0  0.59  1.0
  Ti  Ti1  1  0.0  0.0  0.62  1.0

data_LiZr2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   10.57
_cell_angle_alpha   90.0
_cell_angle_beta   99.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZr2Ti
_chemical_formula_sum   'Li2 Zr4 Ti2'
_cell_volume   169.11
_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
  Zr  Zr1  2  -0.0  0.0  0.34  1.0
  Zr  Zr2  2  -0.0  0.0  0.41  1.0
  Ti  Ti3  2  -0.0  0.0  0.38  1.0

Li Zr Zr Ti