data_LiTl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Sb
_chemical_formula_sum   'Li1 Tl2 Sb1'
_cell_volume   107.36
_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  0.47  1.0
  Tl  Tl2  1  0.0  0.0  0.36  1.0
  Tl  Tl3  1  0.77  0.77  0.52  1.0
  Sb  Sb1  1  0.77  0.77  0.02  1.0

data_LiTl2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTl2Sb
_chemical_formula_sum   'Li2 Tl4 Sb2'
_cell_volume   214.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.47  1.0
  Tl  Tl1  2  0.0  0.0  0.36  1.0
  Tl  Tl2  2  0.27  0.5  0.52  1.0
  Sb  Sb3  2  0.27  0.5  0.02  1.0

Li Tl Tl Sb
Li Tl Tl Sb 0 1 o o o 0 2 - - o 0 3 - - o 1 3 o - o 1 3 - o o 1 3 - - o 3 3 + o o 3 3 o + o 