data_Al2PPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   3.91
_cell_angle_alpha   108.44
_cell_angle_beta   108.44
_cell_angle_gamma   121.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PPb
_chemical_formula_sum   'Al2 P1 Pb1'
_cell_volume   85.21
_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  0.14  0.45  0.48  1.0
  Al  Al1  1  0.14  0.55  0.48  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.82  0.0  0.0  1.0

data_Al2PPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.29
_cell_length_c   5.82
_cell_angle_alpha   110.53
_cell_angle_beta   108.44
_cell_angle_gamma   92.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PPb
_chemical_formula_sum   'Al2 P1 Pb1'
_cell_volume   85.21
_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  0.03  0.55  0.69  1.0
  Al  Al1  1  0.93  0.45  0.59  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.82  1.0

Al Al P Pb
Al Al P Pb 0 1 o o o 2 3 - o o 