data_LiTlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   30.01
_cell_angle_beta   30.01
_cell_angle_gamma   30.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlCl2
_chemical_formula_sum   'Li1 Tl1 Cl2'
_cell_volume   98.55
_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  Li2  1  0.0  0.0  0.15  1.0
  Tl  Tl3  1  0.0  0.0  0.46  1.0
  Cl  Cl0  1  0.0  0.0  0.4  1.0
  Cl  Cl1  1  0.0  0.0  0.77  1.0

data_LiTlCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.85
_cell_length_b   3.95
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   107.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTlCl2
_chemical_formula_sum   'Li2 Tl2 Cl4'
_cell_volume   197.1
_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  0.85  1.0
  Tl  Tl1  2  0.0  0.0  0.54  1.0
  Cl  Cl2  2  0.0  0.0  0.23  1.0
  Cl  Cl3  2  0.0  0.0  0.6  1.0

Li Tl Cl Cl
Li Tl Cl Cl 0 2 o o o 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 