data_YTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   4.69
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Se
_chemical_formula_sum   'Y1 Tl2 Se1'
_cell_volume   108.01
_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
  Y  Y3  1  0.91  0.35  0.0  1.0
  Tl  Tl1  1  0.0  0.35  0.02  1.0
  Tl  Tl2  1  0.91  0.0  0.02  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_YTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.69
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Se
_chemical_formula_sum   'Y1 Tl2 Se1'
_cell_volume   108.01
_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
  Y  Y0  1  0.91  0.35  -0.0  1.0
  Tl  Tl1  1  0.0  0.35  0.02  1.0
  Tl  Tl2  1  0.91  0.0  0.02  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Y Tl Tl Se
Y Tl Tl Se 0 1 + o o 2 3 + o o 