data_Li2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Tl
_chemical_formula_sum   'Li8 Tl4'
_cell_volume   238.02
_cell_formula_units_Z   4
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  0.14  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.36  0.11  0.22  1.0
  Li  Li3  1  0.52  0.88  0.07  1.0
  Li  Li4  1  0.64  0.11  0.22  1.0
  Li  Li5  1  0.0  0.75  0.22  1.0
  Li  Li6  1  0.88  0.23  0.07  1.0
  Li  Li7  1  0.24  0.88  0.07  1.0
  Tl  Tl8  1  0.88  0.66  0.65  1.0
  Tl  Tl9  1  0.0  0.32  0.51  1.0
  Tl  Tl10  1  0.0  0.32  0.64  1.0
  Tl  Tl11  1  0.88  0.66  0.78  1.0

data_Li2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Tl
_chemical_formula_sum   'Li8 Tl4'
_cell_volume   238.02
_cell_formula_units_Z   4
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  0.75  0.22  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.0  0.0  0.14  1.0
  Li  Li3  1  0.24  0.88  0.07  1.0
  Li  Li4  1  0.36  0.11  0.22  1.0
  Li  Li5  1  0.52  0.88  0.07  1.0
  Li  Li6  1  0.64  0.11  0.22  1.0
  Li  Li7  1  0.88  0.23  0.07  1.0
  Tl  Tl8  1  -0.0  0.32  0.51  1.0
  Tl  Tl9  1  -0.0  0.32  0.64  1.0
  Tl  Tl10  1  0.88  0.66  0.65  1.0
  Tl  Tl11  1  0.88  0.66  0.78  1.0

Li Li Li Li Li Li Li Li Tl Tl Tl Tl
Li Li Li Li Li Li Li Li Tl Tl Tl Tl 0 1 o o o 0 2 o o o 0 5 o - o 0 6 - o o 0 7 o - o 1 6 - o o 1 7 o - o 2 7 o - o 2 4 o o o 3 7 o o o 3 4 o + o 3 6 o + o 4 6 o o o 5 7 o o o 8 11 o o o 9 10 o o o 