data_LiTl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl5
_chemical_formula_sum   'Li1 Tl5'
_cell_volume   174.14
_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
  Tl  Tl1  1  0.13  0.0  0.71  1.0
  Tl  Tl2  1  0.98  0.7  0.71  1.0
  Tl  Tl3  1  0.93  0.58  0.71  1.0
  Tl  Tl4  1  0.05  0.76  0.0  1.0
  Tl  Tl5  1  0.0  0.52  0.0  1.0

data_LiTl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl5
_chemical_formula_sum   'Li1 Tl5'
_cell_volume   174.14
_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
  Tl  Tl1  1  0.0  0.0  0.52  1.0
  Tl  Tl2  1  0.0  0.05  0.76  1.0
  Tl  Tl3  1  0.71  0.13  0.0  1.0
  Tl  Tl4  1  0.71  0.93  0.58  1.0
  Tl  Tl5  1  0.71  0.98  0.7  1.0

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