data_Na4YPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4YPb
_chemical_formula_sum   'Na4 Y1 Pb1'
_cell_volume   180.9
_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
  Na  Na0  1  0.61  0.61  0.36  1.0
  Na  Na1  1  0.61  0.36  0.61  1.0
  Na  Na2  1  0.36  0.61  0.61  1.0
  Na  Na3  1  0.36  0.36  0.36  1.0
  Y  Y5  1  0.0  0.0  0.0  1.0
  Pb  Pb4  1  0.73  0.73  0.73  1.0

data_Na4YPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   15.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4YPb
_chemical_formula_sum   'Na12 Y3 Pb3'
_cell_volume   542.71
_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
  Na  Na0  9  0.17  0.08  0.47  1.0
  Na  Na1  3  0.0  0.0  0.64  1.0
  Y  Y2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.27  1.0

Na Na Na Na Y Pb
Na Na Na Na Y Pb 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 5 o o o 2 5 - o o 3 4 + o o 3 4 o + o 3 4 o o + 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - - 4 5 - - o 4 5 - o - 4 5 o - - 
Na4YPb crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), one Y(1), and two equivalent Pb(1) atoms. The Na(1)-Na(2) bond length is 2.73 Å. Both Na(1)-Na(1) bond lengths are 1.57 Å. The Na(1)-Y(1) bond length is 3.48 Å. There is one shorter (3.29 Å) and one longer (3.42 Å) Na(1)-Pb(1) bond length. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Y(1), and three equivalent Pb(1) atoms. All Na(2)-Y(1) bond lengths are 3.70 Å. All Na(2)-Pb(1) bond lengths are 3.71 Å. Y(1) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and three equivalent Pb(1) atoms. All Y(1)-Pb(1) bond lengths are 3.81 Å. Pb(1) is bonded in a 12-coordinate geometry to three equivalent Na(2), six equivalent Na(1), and three equivalent Y(1) atoms.