data_Zn4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   8.02
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4Pb
_chemical_formula_sum   'Zn16 Pb4'
_cell_volume   396.74
_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
  Zn  Zn4  1  0.56  0.56  0.56  1.0
  Zn  Zn5  1  0.93  0.07  0.07  1.0
  Zn  Zn6  1  0.07  0.93  0.07  1.0
  Zn  Zn7  1  0.07  0.07  0.93  1.0
  Zn  Zn8  1  0.0  0.0  0.01  1.0
  Zn  Zn9  1  0.0  0.0  0.25  1.0
  Zn  Zn10  1  0.0  0.01  0.0  1.0
  Zn  Zn11  1  0.0  0.25  0.0  1.0
  Zn  Zn12  1  0.01  0.0  0.0  1.0
  Zn  Zn13  1  0.25  0.0  0.0  1.0
  Zn  Zn14  1  0.63  0.0  0.4  1.0
  Zn  Zn15  1  0.0  0.63  0.23  1.0
  Zn  Zn16  1  0.0  0.4  0.63  1.0
  Zn  Zn17  1  0.63  0.23  0.0  1.0
  Zn  Zn18  1  0.4  0.63  0.0  1.0
  Zn  Zn19  1  0.23  0.0  0.63  1.0
  Pb  Pb0  1  0.81  0.81  0.81  1.0
  Pb  Pb1  1  0.18  0.82  0.82  1.0
  Pb  Pb2  1  0.82  0.18  0.82  1.0
  Pb  Pb3  1  0.82  0.82  0.18  1.0

data_Zn4Pb
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.09
_cell_length_b   13.09
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Zn4Pb
_chemical_formula_sum   'Zn48 Pb12'
_cell_volume   1190.23
_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  '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
  Zn  Zn0  9  0.01  0.0  0.0  1.0
  Zn  Zn1  9  0.01  0.62  0.62  1.0
  Zn  Zn2  9  0.05  0.1  0.02  1.0
  Zn  Zn3  9  0.06  0.34  0.34  1.0
  Zn  Zn4  9  0.17  0.08  0.08  1.0
  Zn  Zn5  3  0.0  0.0  0.56  1.0
  Pb  Pb6  9  0.21  0.42  0.61  1.0
  Pb  Pb7  3  0.0  0.0  0.81  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Pb Pb Pb Pb
Zn4Pb crystallizes in the trigonal R3 space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Pb(1) atom. The Zn(1)-Pb(1) bond length is 2.05 Å. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to two equivalent Zn(3), two equivalent Zn(4), and one Pb(1) atom. Both Zn(2)-Zn(3) bond lengths are 1.09 Å. Both Zn(2)-Zn(4) bond lengths are 1.71 Å. The Zn(2)-Pb(1) bond length is 2.02 Å. In the third Zn site, Zn(3) is bonded in a 2-coordinate geometry to two equivalent Zn(2), two equivalent Zn(3), and one Pb(1) atom. Both Zn(3)-Zn(3) bond lengths are 0.11 Å. The Zn(3)-Pb(1) bond length is 1.53 Å. In the fourth Zn site, Zn(4) is bonded in a single-bond geometry to two equivalent Zn(2) and one Pb(2) atom. The Zn(4)-Pb(2) bond length is 1.46 Å. In the fifth Zn site, Zn(5) is bonded in a 4-coordinate geometry to two equivalent Zn(5) and two equivalent Pb(2) atoms. Both Zn(5)-Zn(5) bond lengths are 2.95 Å. There is one shorter (2.71 Å) and one longer (3.01 Å) Zn(5)-Pb(2) bond length. In the sixth Zn site, Zn(6) is bonded in a single-bond geometry to one Pb(2) atom. The Zn(6)-Pb(2) bond length is 2.45 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to one Zn(1), three equivalent Zn(2), and three equivalent Zn(3) atoms. In the second Pb site, Pb(2) is bonded in a distorted single-bond geometry to one Zn(4), one Zn(6), and two equivalent Zn(5) atoms.