data_LiTi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   131.96
_cell_angle_beta   131.96
_cell_angle_gamma   70.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Os
_chemical_formula_sum   'Li1 Ti2 Os1'
_cell_volume   59.29
_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  Ti2  1  0.0  0.0  0.91  1.0
  Ti  Ti3  1  0.0  0.95  0.96  1.0
  Os  Os1  1  0.95  0.0  0.96  1.0

data_LiTi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   4.78
_cell_angle_alpha   114.02
_cell_angle_beta   114.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Os
_chemical_formula_sum   'Li1 Ti2 Os1'
_cell_volume   59.29
_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  0.09  0.0  0.09  1.0
  Ti  Ti2  1  0.99  0.95  0.99  1.0
  Os  Os3  1  0.04  0.0  0.99  1.0

Li Ti Ti Os
Li Ti Ti Os 0 3 - o - 0 2 o - - 0 1 o o - 1 3 - o o 1 2 o - o 