data_LiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   153.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2
_chemical_formula_sum   'Li2 Tl4'
_cell_volume   153.29
_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  0.83  0.49  0.04  1.0
  Li  Li1  1  0.83  0.51  0.35  1.0
  Tl  Tl2  1  0.83  0.22  0.04  1.0
  Tl  Tl3  1  0.83  0.81  0.04  1.0
  Tl  Tl4  1  0.83  0.19  0.35  1.0
  Tl  Tl5  1  0.83  0.78  0.35  1.0

data_LiTl2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.66
_cell_length_b   5.39
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   103.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiTl2
_chemical_formula_sum   'Li2 Tl4'
_cell_volume   153.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.49  0.65  0.49  1.0
  Tl  Tl1  2  0.19  0.35  0.19  1.0
  Tl  Tl2  2  0.22  0.65  0.22  1.0

Li Li Tl Tl Tl Tl
Li Li Tl Tl Tl Tl 0 1 o o o 2 4 o o o 3 5 o o o 