data_Y12P6Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y12P6Pb
_chemical_formula_sum   'Y12 P6 Pb1'
_cell_volume   492.2
_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
  Y  Y7  1  0.97  0.23  0.9  1.0
  Y  Y8  1  0.0  0.75  0.88  1.0
  Y  Y9  1  0.97  0.23  0.1  1.0
  Y  Y10  1  0.0  0.75  0.07  1.0
  Y  Y11  1  0.07  0.0  0.75  1.0
  Y  Y12  1  0.1  0.97  0.23  1.0
  Y  Y13  1  0.88  0.0  0.75  1.0
  Y  Y14  1  0.9  0.97  0.23  1.0
  Y  Y15  1  0.23  0.1  0.97  1.0
  Y  Y16  1  0.75  0.07  0.0  1.0
  Y  Y17  1  0.23  0.9  0.97  1.0
  Y  Y18  1  0.75  0.88  0.0  1.0
  P  P0  1  0.59  0.97  0.0  1.0
  P  P1  1  0.38  0.0  0.97  1.0
  P  P2  1  0.0  0.59  0.97  1.0
  P  P3  1  0.97  0.38  0.0  1.0
  P  P4  1  0.0  0.97  0.38  1.0
  P  P5  1  0.97  0.0  0.59  1.0
  Pb  Pb6  1  0.0  0.0  0.0  1.0

data_Y12P6Pb
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.07
_cell_length_b   14.07
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Y12P6Pb
_chemical_formula_sum   'Y36 P18 Pb3'
_cell_volume   1476.59
_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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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
  Y  Y0  9  0.0  0.13  0.87  1.0
  Y  Y1  9  0.06  0.87  0.94  1.0
  Y  Y2  9  0.13  0.13  0.1  1.0
  Y  Y3  9  0.19  0.06  0.03  1.0
  P  P4  9  0.07  0.52  0.52  1.0
  P  P5  9  0.19  0.79  0.79  1.0
  Pb  Pb6  3  0.0  0.0  0.0  1.0

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