data_LiZr2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   133.47
_cell_angle_beta   133.47
_cell_angle_gamma   67.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ti
_chemical_formula_sum   'Li1 Zr2 Ti1'
_cell_volume   78.68
_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  0.43  1.0
  Zr  Zr3  1  0.0  0.11  0.21  1.0
  Ti  Ti1  1  0.11  0.0  0.21  1.0

data_LiZr2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.34
_cell_angle_alpha   113.26
_cell_angle_beta   113.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ti
_chemical_formula_sum   'Li1 Zr2 Ti1'
_cell_volume   78.68
_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  Zr1  1  0.11  0.21  0.11  1.0
  Zr  Zr2  1  0.43  0.43  0.43  1.0
  Ti  Ti3  1  0.21  0.11  0.11  1.0

Li Zr Zr Ti
Li Zr Zr Ti 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 