data_LiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   7.5
_cell_angle_alpha   98.21
_cell_angle_beta   98.21
_cell_angle_gamma   33.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2
_chemical_formula_sum   'Li2 Tl4'
_cell_volume   155.4
_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  0.59  0.0  0.26  1.0
  Li  Li1  1  0.76  0.0  0.67  1.0
  Tl  Tl2  1  0.25  0.0  0.07  1.0
  Tl  Tl3  1  0.43  0.0  0.87  1.0
  Tl  Tl4  1  0.06  0.0  0.39  1.0
  Tl  Tl5  1  0.16  0.0  0.18  1.0

data_LiTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   6.19
_cell_length_c   7.5
_cell_angle_alpha   98.21
_cell_angle_beta   90.0
_cell_angle_gamma   106.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2
_chemical_formula_sum   'Li2 Tl4'
_cell_volume   155.4
_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  0.24  0.33  1.0
  Li  Li1  1  0.0  0.41  0.74  1.0
  Tl  Tl2  1  0.0  0.57  0.13  1.0
  Tl  Tl3  1  0.0  0.75  0.93  1.0
  Tl  Tl4  1  0.0  0.84  0.82  1.0
  Tl  Tl5  1  0.0  0.94  0.61  1.0

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