data_YTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.0
_cell_length_b   11.0
_cell_length_c   11.0
_cell_angle_alpha   158.58
_cell_angle_beta   158.58
_cell_angle_gamma   30.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2
_chemical_formula_sum   'Y2 Tl4'
_cell_volume   177.57
_cell_formula_units_Z   2
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
  Y  Y4  1  0.0  0.04  0.31  1.0
  Y  Y5  1  0.0  0.0  0.0  1.0
  Tl  Tl0  1  0.04  0.0  0.89  1.0
  Tl  Tl1  1  0.0  0.0  0.03  1.0
  Tl  Tl2  1  0.04  0.0  0.73  1.0
  Tl  Tl3  1  0.0  0.0  0.2  1.0

data_YTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   11.0
_cell_angle_alpha   100.71
_cell_angle_beta   100.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2
_chemical_formula_sum   'Y2 Tl4'
_cell_volume   177.57
_cell_formula_units_Z   2
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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.26  0.31  0.26  1.0
  Tl  Tl2  1  0.03  0.03  0.03  1.0
  Tl  Tl3  1  0.2  0.2  0.2  1.0
  Tl  Tl4  1  0.73  0.68  0.68  1.0
  Tl  Tl5  1  0.89  0.85  0.85  1.0

Y Y Tl Tl Tl Tl
Y Y Tl Tl Tl Tl 0 5 o o o 1 3 o o o 1 2 o o - 2 3 o o + 2 4 o o o 