data_LiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   106.05
_cell_angle_beta   106.05
_cell_angle_gamma   116.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2
_chemical_formula_sum   'Li2 Tl4'
_cell_volume   150.06
_cell_formula_units_Z   2
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  0.59  1.0
  Li  Li1  1  0.0  0.0  0.53  1.0
  Tl  Tl2  1  0.17  0.33  0.0  1.0
  Tl  Tl3  1  0.33  0.17  0.06  1.0
  Tl  Tl4  1  0.67  0.17  0.0  1.0
  Tl  Tl5  1  0.83  0.33  0.06  1.0

data_LiTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   106.05
_cell_angle_beta   106.05
_cell_angle_gamma   116.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2
_chemical_formula_sum   'Li2 Tl4'
_cell_volume   150.06
_cell_formula_units_Z   2
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  0.53  0.53  0.53  1.0
  Li  Li1  1  0.59  0.59  0.59  1.0
  Tl  Tl2  1  0.23  0.73  0.06  1.0
  Tl  Tl3  1  0.33  0.83  0.0  1.0
  Tl  Tl4  1  0.73  0.89  0.06  1.0
  Tl  Tl5  1  0.83  0.67  0.0  1.0

Li Li Tl Tl Tl Tl