data_LiTlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   144.53
_cell_angle_beta   130.97
_cell_angle_gamma   61.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlCo
_chemical_formula_sum   'Li1 Tl1 Co1'
_cell_volume   48.5
_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  Li1  1  0.0  0.0  0.48  1.0
  Tl  Tl2  1  0.0  0.0  0.78  1.0
  Co  Co0  1  0.0  0.0  0.01  1.0

data_LiTlCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.0
_cell_length_c   4.82
_cell_angle_alpha   114.51
_cell_angle_beta   107.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlCo
_chemical_formula_sum   'Li1 Tl1 Co1'
_cell_volume   48.5
_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  0.52  0.52  0.52  1.0
  Tl  Tl1  1  0.22  0.22  0.22  1.0
  Co  Co2  1  0.99  0.99  0.99  1.0

Li Tl Co
Li Tl Co 0 1 o o o 1 2 o o + 