data_Ba2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.85
_cell_length_b   11.85
_cell_length_c   11.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Pb
_chemical_formula_sum   'Ba16 Pb8'
_cell_volume   1175.57
_cell_formula_units_Z   8
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
  Ba  Ba0  1  0.28  0.09  0.28  1.0
  Ba  Ba1  1  0.09  0.09  0.09  1.0
  Ba  Ba2  1  0.09  0.28  0.28  1.0
  Ba  Ba3  1  0.28  0.28  0.09  1.0
  Ba  Ba4  1  0.57  0.05  0.57  1.0
  Ba  Ba5  1  0.57  0.57  0.08  1.0
  Ba  Ba6  1  0.05  0.57  0.57  1.0
  Ba  Ba7  1  0.08  0.57  0.57  1.0
  Ba  Ba8  1  0.57  0.57  0.05  1.0
  Ba  Ba9  1  0.57  0.08  0.57  1.0
  Ba  Ba10  1  0.38  0.89  0.38  1.0
  Ba  Ba11  1  0.38  0.38  0.86  1.0
  Ba  Ba12  1  0.89  0.38  0.38  1.0
  Ba  Ba13  1  0.86  0.38  0.38  1.0
  Ba  Ba14  1  0.38  0.38  0.89  1.0
  Ba  Ba15  1  0.38  0.86  0.38  1.0
  Pb  Pb16  1  0.74  0.74  0.01  1.0
  Pb  Pb17  1  0.01  0.74  0.74  1.0
  Pb  Pb18  1  0.01  0.01  0.01  1.0
  Pb  Pb19  1  0.74  0.01  0.74  1.0
  Pb  Pb20  1  0.2  0.2  0.93  1.0
  Pb  Pb21  1  0.93  0.2  0.2  1.0
  Pb  Pb22  1  0.93  0.93  0.93  1.0
  Pb  Pb23  1  0.2  0.93  0.2  1.0

data_Ba2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.85
_cell_length_b   11.85
_cell_length_c   29.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2Pb
_chemical_formula_sum   'Ba48 Pb24'
_cell_volume   3526.71
_cell_formula_units_Z   24
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
  Ba  Ba0  9  0.01  0.51  0.94  1.0
  Ba  Ba1  9  0.01  0.51  0.13  1.0
  Ba  Ba2  9  0.13  0.06  0.78  1.0
  Ba  Ba3  9  0.17  0.34  0.26  1.0
  Ba  Ba4  9  0.17  0.34  0.45  1.0
  Ba  Ba5  3  0.0  0.0  0.91  1.0
  Pb  Pb6  9  0.09  0.18  0.17  1.0
  Pb  Pb7  9  0.18  0.09  0.89  1.0
  Pb  Pb8  3  0.0  0.0  0.07  1.0
  Pb  Pb9  3  0.0  0.0  0.99  1.0

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