data_Ca5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Pb
_chemical_formula_sum   'Ca5 Pb1'
_cell_volume   245.58
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.73  0.73  0.73  1.0
  Ca  Ca2  1  0.21  0.73  0.21  1.0
  Ca  Ca3  1  0.21  0.21  0.73  1.0
  Ca  Ca4  1  0.73  0.21  0.21  1.0
  Pb  Pb5  1  0.46  0.46  0.46  1.0

data_Ca5Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   17.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca5Pb
_chemical_formula_sum   'Ca15 Pb3'
_cell_volume   736.73
_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
  Ca  Ca0  9  0.17  0.35  0.62  1.0
  Ca  Ca1  3  0.0  0.0  -0.0  1.0
  Ca  Ca2  3  0.0  0.0  0.27  1.0
  Pb  Pb3  3  0.0  0.0  0.54  1.0

Ca Ca Ca Ca Ca Pb
Ca Ca Ca Ca Ca Pb 0 4 - o o 0 2 o - o 0 3 o o - 0 1 o - - 0 1 - o - 0 1 - - o 1 5 o o + 1 5 o + o 1 5 + o o 1 4 o o + 1 4 o + o 1 3 o + o 1 3 + o o 1 2 o o + 1 2 + o o 2 5 o o o 3 5 o o o 4 5 o o o 