data_LiTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.26
_cell_angle_alpha   101.38
_cell_angle_beta   101.38
_cell_angle_gamma   111.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Si
_chemical_formula_sum   'Li1 Tl2 Si1'
_cell_volume   94.45
_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  Tl2  1  0.04  0.61  0.53  1.0
  Tl  Tl3  1  0.04  0.39  0.53  1.0
  Si  Si1  1  0.23  0.0  0.0  1.0

data_LiTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   111.99
_cell_angle_beta   101.38
_cell_angle_gamma   101.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Si
_chemical_formula_sum   'Li1 Tl2 Si1'
_cell_volume   94.45
_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  0.53  0.04  0.39  1.0
  Tl  Tl2  1  0.53  0.04  0.61  1.0
  Si  Si3  1  0.0  0.23  0.0  1.0

Li Tl Tl Si