data_Al5P5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5P5Pb
_chemical_formula_sum   'Al5 P5 Pb1'
_cell_volume   226.86
_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
  Al  Al0  1  0.0  0.0  0.32  1.0
  Al  Al1  1  0.0  0.0  0.08  1.0
  Al  Al2  1  0.3  0.75  0.7  1.0
  Al  Al3  1  0.98  0.75  0.7  1.0
  Al  Al4  1  0.64  0.07  0.7  1.0
  P  P5  1  1.0  0.05  0.53  1.0
  P  P6  1  1.0  0.05  0.88  1.0
  P  P7  1  0.64  0.52  0.82  1.0
  P  P8  1  0.64  0.52  0.58  1.0
  P  P9  1  0.0  0.0  0.0  1.0
  Pb  Pb10  1  1.0  0.05  0.0  1.0

data_Al5P5Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5P5Pb
_chemical_formula_sum   'Al5 P5 Pb1'
_cell_volume   226.86
_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
  Al  Al0  1  0.0  0.0  0.08  1.0
  Al  Al1  1  0.0  0.0  0.32  1.0
  Al  Al2  1  0.3  0.75  0.7  1.0
  Al  Al3  1  0.64  0.07  0.7  1.0
  Al  Al4  1  0.98  0.75  0.7  1.0
  P  P5  1  0.0  0.0  0.0  1.0
  P  P6  1  0.64  0.52  0.58  1.0
  P  P7  1  0.64  0.52  0.82  1.0
  P  P8  1  1.0  0.05  0.53  1.0
  P  P9  1  1.0  0.05  0.88  1.0
  Pb  Pb10  1  1.0  0.05  0.0  1.0

Al Al Al Al Al P P P P P Pb
Al Al Al Al Al P P P P P Pb 0 5 - o o 0 1 o o o 1 10 - o o 1 9 o o o 2 3 - o o 2 4 o + o 3 8 o o o 3 7 o o o 3 5 o + o 6 9 + o + 6 10 o o + 7 8 o o o 9 10 - o o 