data_AlBPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlBPb3
_chemical_formula_sum   'Al1 B1 Pb3'
_cell_volume   131.38
_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  Al4  1  0.54  0.54  0.54  1.0
  B  B3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.54  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.54  1.0
  Pb  Pb2  1  0.54  0.0  0.0  1.0

data_AlBPb3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlBPb3
_chemical_formula_sum   'Al3 B3 Pb9'
_cell_volume   394.13
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.54  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  9  0.03  0.51  0.51  1.0

Al B Pb Pb Pb
Al B Pb Pb Pb 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 0 1 + + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
AlBPb3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Al(1) is bonded in a 3-coordinate geometry to three equivalent Pb(1) atoms. All Al(1)-Pb(1) bond lengths are 3.29 Å. B(1) is bonded to six equivalent Pb(1) atoms to form corner-sharing BPb6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.33 Å) and three longer (2.75 Å) B(1)-Pb(1) bond lengths. Pb(1) is bonded in a 3-coordinate geometry to one Al(1) and two equivalent B(1) atoms.