data_YTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   143.02
_cell_angle_beta   141.49
_cell_angle_gamma   54.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Se
_chemical_formula_sum   'Y1 Tl2 Se1'
_cell_volume   107.44
_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  0.0  0.0  0.88  1.0
  Tl  Tl1  1  0.0  0.18  0.99  1.0
  Tl  Tl2  1  0.1  0.0  0.88  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   4.19
_cell_length_b   4.36
_cell_length_c   6.61
_cell_angle_alpha   109.26
_cell_angle_beta   108.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Se
_chemical_formula_sum   'Y1 Tl2 Se1'
_cell_volume   107.44
_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  0.12  0.12  0.12  1.0
  Tl  Tl1  1  0.01  0.19  0.19  1.0
  Tl  Tl2  1  0.21  0.12  0.21  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Y Tl Tl Se