data_PbW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   14.57
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbW3
_chemical_formula_sum   'Pb6 W18'
_cell_volume   437.87
_cell_formula_units_Z   6
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
  Pb  Pb0  1  0.0  0.28  0.36  1.0
  Pb  Pb1  1  0.0  0.4  0.48  1.0
  Pb  Pb2  1  0.0  0.17  0.48  1.0
  Pb  Pb3  1  0.92  0.0  0.79  1.0
  Pb  Pb4  1  0.92  0.69  0.67  1.0
  Pb  Pb5  1  0.92  0.88  0.67  1.0
  W  W6  1  0.33  0.34  0.89  1.0
  W  W7  1  0.33  0.23  0.89  1.0
  W  W8  1  0.3  0.28  0.84  1.0
  W  W9  1  0.45  0.0  0.31  1.0
  W  W10  1  0.43  0.62  0.25  1.0
  W  W11  1  0.43  0.95  0.25  1.0
  W  W12  1  0.0  0.0  0.07  1.0
  W  W13  1  0.0  0.04  0.45  1.0
  W  W14  1  0.0  0.52  0.45  1.0
  W  W15  1  0.51  0.34  0.89  1.0
  W  W16  1  0.51  0.23  0.89  1.0
  W  W17  1  0.54  0.28  0.84  1.0
  W  W18  1  0.38  0.0  0.31  1.0
  W  W19  1  0.41  0.62  0.25  1.0
  W  W20  1  0.41  0.95  0.25  1.0
  W  W21  1  0.92  0.28  0.07  1.0
  W  W22  1  0.92  0.76  0.7  1.0
  W  W23  1  0.92  0.81  0.7  1.0

data_PbW3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   5.84
_cell_length_c   14.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbW3
_chemical_formula_sum   'Pb6 W18'
_cell_volume   437.87
_cell_formula_units_Z   6
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
  Pb  Pb0  1  0.36  0.0  0.28  1.0
  Pb  Pb1  1  0.48  0.0  0.17  1.0
  Pb  Pb2  1  0.48  0.0  0.4  1.0
  Pb  Pb3  1  0.67  0.92  0.69  1.0
  Pb  Pb4  1  0.67  0.92  0.88  1.0
  Pb  Pb5  1  0.79  0.92  0.0  1.0
  W  W6  1  0.07  0.0  0.0  1.0
  W  W7  1  0.07  0.92  0.28  1.0
  W  W8  1  0.25  0.41  0.62  1.0
  W  W9  1  0.25  0.41  0.95  1.0
  W  W10  1  0.25  0.43  0.62  1.0
  W  W11  1  0.25  0.43  0.95  1.0
  W  W12  1  0.31  0.38  0.0  1.0
  W  W13  1  0.31  0.45  0.0  1.0
  W  W14  1  0.45  0.0  0.04  1.0
  W  W15  1  0.45  0.0  0.52  1.0
  W  W16  1  0.7  0.92  0.76  1.0
  W  W17  1  0.7  0.92  0.81  1.0
  W  W18  1  0.84  0.3  0.28  1.0
  W  W19  1  0.84  0.54  0.28  1.0
  W  W20  1  0.89  0.33  0.23  1.0
  W  W21  1  0.89  0.33  0.34  1.0
  W  W22  1  0.89  0.51  0.23  1.0
  W  W23  1  0.89  0.51  0.34  1.0

Pb Pb Pb Pb Pb Pb W W W W W W W W W W W W W W W W W W
Pb Pb Pb Pb Pb Pb W W W W W W W W W W W W W W W W W W 0 21 - o o 0 2 o o o 0 1 o o o 1 14 o o o 2 13 o o o 3 5 o - o 3 12 + o + 3 13 + o o 4 22 o o o 5 23 o o o 6 8 o o o 7 8 o o o 9 18 o o o 10 19 o o o 11 20 o o o 12 13 o o o 15 17 o o o 16 17 o o o 22 23 o o o 