data_YPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   11.22
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPb3
_chemical_formula_sum   'Y4 Pb12'
_cell_volume   481.08
_cell_formula_units_Z   4
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  Y12  1  0.82  0.41  0.62  1.0
  Y  Y13  1  0.17  0.8  0.4  1.0
  Y  Y14  1  0.49  0.41  0.04  1.0
  Y  Y15  1  0.84  0.8  0.82  1.0
  Pb  Pb0  1  0.93  0.41  0.4  1.0
  Pb  Pb1  1  0.06  0.8  0.62  1.0
  Pb  Pb2  1  0.6  0.41  0.82  1.0
  Pb  Pb3  1  0.73  0.8  0.04  1.0
  Pb  Pb4  1  0.16  0.06  0.49  1.0
  Pb  Pb5  1  0.17  0.16  0.27  1.0
  Pb  Pb6  1  0.49  0.77  0.17  1.0
  Pb  Pb7  1  0.5  0.45  0.95  1.0
  Pb  Pb8  1  0.5  0.16  0.95  1.0
  Pb  Pb9  1  0.49  0.06  0.17  1.0
  Pb  Pb10  1  0.17  0.45  0.27  1.0
  Pb  Pb11  1  0.16  0.77  0.49  1.0

data_YPb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.44
_cell_length_b   6.66
_cell_length_c   11.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YPb3
_chemical_formula_sum   'Y4 Pb12'
_cell_volume   481.08
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.84  0.7  1.0
  Y  Y1  2  0.4  0.49  0.3  1.0
  Pb  Pb2  2  0.05  0.84  0.34  1.0
  Pb  Pb3  2  0.05  0.84  0.05  1.0
  Pb  Pb4  2  0.18  0.6  0.3  1.0
  Pb  Pb5  2  0.27  0.83  0.66  1.0
  Pb  Pb6  2  0.27  0.83  0.95  1.0
  Pb  Pb7  2  0.4  0.73  0.7  1.0

Y Y Y Y Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb
Y Y Y Y Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb 0 4 o o o 1 15 o o o 2 11 o o - 3 7 o o + 4 14 + o o 5 15 o o o 6 11 o o o 7 10 o o o 8 9 o o o 12 13 o o + 