data_LiTiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.52
_cell_length_b   4.15
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   101.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCo2
_chemical_formula_sum   'Li1 Ti1 Co2'
_cell_volume   48.58
_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  Li2  1  0.82  0.0  0.23  1.0
  Ti  Ti3  1  0.93  0.08  0.54  1.0
  Co  Co0  1  0.99  0.0  0.04  1.0
  Co  Co1  1  0.64  0.08  0.17  1.0

data_LiTiCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.52
_cell_length_b   4.15
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   101.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCo2
_chemical_formula_sum   'Li1 Ti1 Co2'
_cell_volume   48.58
_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  0.82  0.0  0.23  1.0
  Ti  Ti1  1  0.93  0.08  0.54  1.0
  Co  Co2  1  0.64  0.08  0.17  1.0
  Co  Co3  1  0.99  0.0  0.04  1.0

Li Ti Co Co
Li Ti Co Co 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 