data_LiTlSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   133.58
_cell_angle_beta   129.12
_cell_angle_gamma   71.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlSn2
_chemical_formula_sum   'Li1 Tl1 Sn2'
_cell_volume   103.82
_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  1.0  1.0
  Tl  Tl3  1  0.0  0.46  0.06  1.0
  Sn  Sn1  1  0.0  0.46  0.62  1.0
  Sn  Sn2  1  0.0  0.0  0.3  1.0

data_LiTlSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.93
_cell_length_c   5.74
_cell_angle_alpha   115.44
_cell_angle_beta   113.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlSn2
_chemical_formula_sum   'Li1 Tl1 Sn2'
_cell_volume   103.82
_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  0.94  0.41  0.41  1.0
  Sn  Sn2  1  0.38  0.84  0.84  1.0
  Sn  Sn3  1  0.7  0.7  0.7  1.0

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