data_Y2TlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   137.22
_cell_angle_beta   115.1
_cell_angle_gamma   80.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlSe
_chemical_formula_sum   'Y2 Tl1 Se1'
_cell_volume   108.76
_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  Y2  1  0.07  0.0  0.95  1.0
  Y  Y3  1  0.0  0.04  0.37  1.0
  Tl  Tl1  1  0.0  0.0  0.32  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Y2TlSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   64.9
_cell_angle_beta   68.61
_cell_angle_gamma   68.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlSe
_chemical_formula_sum   'Y2 Tl1 Se1'
_cell_volume   108.76
_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  0.37  -0.0  0.67  1.0
  Y  Y1  1  0.88  0.07  0.05  1.0
  Tl  Tl2  1  0.32  -0.0  0.68  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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