data_LiTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.31
_cell_angle_alpha   101.0
_cell_angle_beta   101.0
_cell_angle_gamma   44.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlSi2
_chemical_formula_sum   'Li1 Tl1 Si2'
_cell_volume   87.2
_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  Tl3  1  0.96  0.0  0.6  1.0
  Si  Si1  1  0.49  0.0  0.57  1.0
  Si  Si2  1  0.43  0.0  0.63  1.0

data_LiTlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.88
_cell_length_c   5.31
_cell_angle_alpha   101.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlSi2
_chemical_formula_sum   'Li1 Tl1 Si2'
_cell_volume   87.2
_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  0.0  0.04  0.4  1.0
  Si  Si2  1  0.0  0.51  0.43  1.0
  Si  Si3  1  0.0  0.57  0.37  1.0

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