data_SrPb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78
_cell_length_b   9.78
_cell_length_c   9.78
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPb4
_chemical_formula_sum   'Sr4 Pb16'
_cell_volume   720.96
_cell_formula_units_Z   4
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
  Sr  Sr16  1  0.89  0.89  0.89  1.0
  Sr  Sr17  1  0.24  0.76  0.76  1.0
  Sr  Sr18  1  0.76  0.24  0.76  1.0
  Sr  Sr19  1  0.76  0.76  0.24  1.0
  Pb  Pb0  1  0.79  0.79  0.79  1.0
  Pb  Pb1  1  0.14  0.86  0.86  1.0
  Pb  Pb2  1  0.86  0.14  0.86  1.0
  Pb  Pb3  1  0.86  0.86  0.14  1.0
  Pb  Pb4  1  0.0  0.0  0.42  1.0
  Pb  Pb5  1  0.0  0.0  0.87  1.0
  Pb  Pb6  1  0.0  0.42  0.0  1.0
  Pb  Pb7  1  0.0  0.87  0.0  1.0
  Pb  Pb8  1  0.42  0.0  0.0  1.0
  Pb  Pb9  1  0.87  0.0  0.0  1.0
  Pb  Pb10  1  0.65  0.0  0.82  1.0
  Pb  Pb11  1  0.0  0.65  0.82  1.0
  Pb  Pb12  1  0.0  0.82  0.65  1.0
  Pb  Pb13  1  0.65  0.82  0.0  1.0
  Pb  Pb14  1  0.82  0.65  0.0  1.0
  Pb  Pb15  1  0.82  0.0  0.65  1.0

data_SrPb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.98
_cell_length_b   15.98
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrPb4
_chemical_formula_sum   'Sr12 Pb48'
_cell_volume   2162.88
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Sr  Sr0  9  0.17  0.83  0.59  1.0
  Sr  Sr1  3  0.0  0.0  0.89  1.0
  Pb  Pb2  18  0.0  0.18  0.82  1.0
  Pb  Pb3  9  0.04  0.08  0.96  1.0
  Pb  Pb4  9  0.19  0.09  0.95  1.0
  Pb  Pb5  9  0.19  0.38  0.81  1.0
  Pb  Pb6  3  0.0  0.0  0.79  1.0

Sr Sr Sr Sr Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb
Sr Sr Sr Sr Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb 0 4 o o o 0 9 + + o 0 11 + o + 0 13 o + + 1 5 o o o 1 12 o + + 2 6 o o o 2 10 + o + 3 7 o o o 3 8 + + o 5 16 o o o 5 15 o o o 5 9 o + o 5 11 o o + 5 12 o + + 6 14 o o o 6 10 + o + 6 19 o o o 6 9 + o o 6 13 o o + 7 17 o o o 7 13 o + o 7 18 o o o 7 11 + o o 7 8 + + o 