data_YTlSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   135.73
_cell_angle_beta   133.69
_cell_angle_gamma   66.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlSn2
_chemical_formula_sum   'Y1 Tl1 Sn2'
_cell_volume   105.92
_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  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.01  1.0
  Sn  Sn0  1  0.0  0.35  0.52  1.0
  Sn  Sn1  1  0.25  0.0  0.49  1.0

data_YTlSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.7
_cell_length_c   5.97
_cell_angle_alpha   113.15
_cell_angle_beta   112.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlSn2
_chemical_formula_sum   'Y1 Tl1 Sn2'
_cell_volume   105.92
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.01  0.01  1.0
  Sn  Sn2  1  0.0  0.49  0.24  1.0
  Sn  Sn3  1  0.65  0.17  0.17  1.0

Y Tl Sn Sn
Y Tl Sn Sn 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 