data_LiY2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   4.43
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Tl
_chemical_formula_sum   'Li1 Y2 Tl1'
_cell_volume   107.14
_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
  Y  Y2  1  0.74  0.22  0.17  1.0
  Y  Y3  1  0.74  0.22  0.77  1.0
  Tl  Tl1  1  0.0  0.0  0.47  1.0

data_LiY2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.43
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Tl
_chemical_formula_sum   'Li1 Y2 Tl1'
_cell_volume   107.14
_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
  Y  Y1  1  0.74  0.22  0.17  1.0
  Y  Y2  1  0.74  0.22  0.77  1.0
  Tl  Tl3  1  0.0  0.0  0.47  1.0

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