data_LiTlSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlSb
_chemical_formula_sum   'Li1 Tl1 Sb1'
_cell_volume   80.64
_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  0.49  1.0
  Tl  Tl2  1  0.56  0.48  0.32  1.0
  Sb  Sb1  1  0.0  0.96  0.73  1.0

data_LiTlSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlSb
_chemical_formula_sum   'Li1 Tl1 Sb1'
_cell_volume   80.64
_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  0.49  0.0  0.0  1.0
  Tl  Tl1  1  0.32  0.56  0.48  1.0
  Sb  Sb2  1  0.73  -0.0  0.96  1.0

Li Tl Sb
Li Tl Sb 0 2 o - o 0 1 o o o 0 1 - - o 1 2 o - o 1 2 + o - 1 2 + o o 