The compound described by BaSrPb6 crystallizes in the trigonal P3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent Pb(1), three equivalent Pb(4), and six equivalent Pb(5) atoms to form BaPb12 cuboctahedra that share corners with three equivalent Sr(1)Pb12 cuboctahedra, corners with three equivalent Sr(2)Pb12 cuboctahedra, corners with six equivalent Ba(1)Pb12 cuboctahedra, faces with three equivalent Ba(3)Pb12 cuboctahedra, and faces with three equivalent Sr(3)Pb12 cuboctahedra. In the second Ba site, Ba(2) is bonded to three equivalent Pb(2), three equivalent Pb(3), and six equivalent Pb(6) atoms to form BaPb12 cuboctahedra that share corners with three equivalent Ba(3)Pb12 cuboctahedra, corners with three equivalent Sr(3)Pb12 cuboctahedra, corners with six equivalent Ba(2)Pb12 cuboctahedra, faces with three equivalent Sr(1)Pb12 cuboctahedra, and faces with three equivalent Sr(2)Pb12 cuboctahedra. In the third Ba site, Ba(3) is bonded to three equivalent Pb(2), three equivalent Pb(5), and six equivalent Pb(1) atoms to form BaPb12 cuboctahedra that share corners with three equivalent Ba(2)Pb12 cuboctahedra, corners with six equivalent Ba(3)Pb12 cuboctahedra,  a faceface with one Sr(3)Pb12 cuboctahedra, faces with three equivalent Ba(1)Pb12 cuboctahedra, and faces with three equivalent Sr(1)Pb12 cuboctahedra. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Pb(1), three equivalent Pb(6), and six equivalent Pb(2) atoms to form SrPb12 cuboctahedra that share corners with three equivalent Ba(1)Pb12 cuboctahedra, corners with six equivalent Sr(1)Pb12 cuboctahedra,  a faceface with one Sr(2)Pb12 cuboctahedra, faces with three equivalent Ba(2)Pb12 cuboctahedra, and faces with three equivalent Ba(3)Pb12 cuboctahedra. In the second Sr site, Sr(2) is bonded to three equivalent Pb(4), three equivalent Pb(6), and six equivalent Pb(3) atoms to form SrPb12 cuboctahedra that share corners with three equivalent Ba(1)Pb12 cuboctahedra, corners with six equivalent Sr(2)Pb12 cuboctahedra,  a faceface with one Sr(1)Pb12 cuboctahedra, faces with three equivalent Ba(2)Pb12 cuboctahedra, and faces with three equivalent Sr(3)Pb12 cuboctahedra. In the third Sr site, Sr(3) is bonded to three equivalent Pb(3), three equivalent Pb(5), and six equivalent Pb(4) atoms to form SrPb12 cuboctahedra that share corners with three equivalent Ba(2)Pb12 cuboctahedra, corners with six equivalent Sr(3)Pb12 cuboctahedra,  a faceface with one Ba(3)Pb12 cuboctahedra, faces with three equivalent Ba(1)Pb12 cuboctahedra, and faces with three equivalent Sr(2)Pb12 cuboctahedra. There are six inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted square co-planar geometry to one Ba(1), two equivalent Ba(3), and one Sr(1) atom. In the second Pb site, Pb(2) is bonded in a distorted square co-planar geometry to one Ba(2), one Ba(3), and two equivalent Sr(1) atoms. In the third Pb site, Pb(3) is bonded in a distorted square co-planar geometry to one Ba(2), one Sr(3), and two equivalent Sr(2) atoms. In the fourth Pb site, Pb(4) is bonded in a distorted square co-planar geometry to one Ba(1), one Sr(2), and two equivalent Sr(3) atoms. In the fifth Pb site, Pb(5) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Sr(3) atom. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Sr(1), and one Sr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.264
_cell_length_b   7.264
_cell_length_c   17.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   801.874
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.333  0.667  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  Ba  Ba2  1  0.000  0.000  0.411  1.0
  Sr  Sr3  1  0.667  0.333  0.588  1.0
  Sr  Sr4  1  0.667  0.333  0.911  1.0
  Sr  Sr5  1  0.000  0.000  0.089  1.0
  Pb  Pb6  1  0.999  0.499  0.420  1.0
  Pb  Pb7  1  0.501  0.499  0.420  1.0
  Pb  Pb8  1  0.501  0.001  0.420  1.0
  Pb  Pb9  1  0.665  0.833  0.581  1.0
  Pb  Pb10  1  0.167  0.833  0.581  1.0
  Pb  Pb11  1  0.167  0.335  0.581  1.0
  Pb  Pb12  1  0.667  0.834  0.920  1.0
  Pb  Pb13  1  0.166  0.834  0.920  1.0
  Pb  Pb14  1  0.166  0.333  0.920  1.0
  Pb  Pb15  1  0.999  0.499  0.080  1.0
  Pb  Pb16  1  0.501  0.499  0.080  1.0
  Pb  Pb17  1  0.501  0.001  0.080  1.0
  Pb  Pb18  1  0.368  0.184  0.249  1.0
  Pb  Pb19  1  0.816  0.184  0.249  1.0
  Pb  Pb20  1  0.816  0.632  0.249  1.0
  Pb  Pb21  1  0.301  0.150  0.750  1.0
  Pb  Pb22  1  0.850  0.150  0.750  1.0
  Pb  Pb23  1  0.850  0.699  0.750  1.0
[/CIF]
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The compound described by BaSrPb6 crystallizes in the trigonal P3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent Pb(1), three equivalent Pb(4), and six equivalent Pb(5) atoms to form BaPb12 cuboctahedra that share corners with three equivalent Sr(1)Pb12 cuboctahedra, corners with three equivalent Sr(2)Pb12 cuboctahedra, corners with six equivalent Ba(1)Pb12 cuboctahedra, faces with three equivalent Ba(3)Pb12 cuboctahedra, and faces with three equivalent Sr(3)Pb12 cuboctahedra. In the second Ba site, Ba(2) is bonded to three equivalent Pb(2), three equivalent Pb(3), and six equivalent Pb(6) atoms to form BaPb12 cuboctahedra that share corners with three equivalent Ba(3)Pb12 cuboctahedra, corners with three equivalent Sr(3)Pb12 cuboctahedra, corners with six equivalent Ba(2)Pb12 cuboctahedra, faces with three equivalent Sr(1)Pb12 cuboctahedra, and faces with three equivalent Sr(2)Pb12 cuboctahedra. In the third Ba site, Ba(3) is bonded to three equivalent Pb(2), three equivalent Pb(5), and six equivalent Pb(1) atoms to form BaPb12 cuboctahedra that share corners with three equivalent Ba(2)Pb12 cuboctahedra, corners with six equivalent Ba(3)Pb12 cuboctahedra,  a faceface with one Sr(3)Pb12 cuboctahedra, faces with three equivalent Ba(1)Pb12 cuboctahedra, and faces with three equivalent Sr(1)Pb12 cuboctahedra. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Pb(1), three equivalent Pb(6), and six equivalent Pb(2) atoms to form SrPb12 cuboctahedra that share corners with three equivalent Ba(1)Pb12 cuboctahedra, corners with six equivalent Sr(1)Pb12 cuboctahedra,  a faceface with one Sr(2)Pb12 cuboctahedra, faces with three equivalent Ba(2)Pb12 cuboctahedra, and faces with three equivalent Ba(3)Pb12 cuboctahedra. In the second Sr site, Sr(2) is bonded to three equivalent Pb(4), three equivalent Pb(6), and six equivalent Pb(3) atoms to form SrPb12 cuboctahedra that share corners with three equivalent Ba(1)Pb12 cuboctahedra, corners with six equivalent Sr(2)Pb12 cuboctahedra,  a faceface with one Sr(1)Pb12 cuboctahedra, faces with three equivalent Ba(2)Pb12 cuboctahedra, and faces with three equivalent Sr(3)Pb12 cuboctahedra. In the third Sr site, Sr(3) is bonded to three equivalent Pb(3), three equivalent Pb(5), and six equivalent Pb(4) atoms to form SrPb12 cuboctahedra that share corners with three equivalent Ba(2)Pb12 cuboctahedra, corners with six equivalent Sr(3)Pb12 cuboctahedra,  a faceface with one Ba(3)Pb12 cuboctahedra, faces with three equivalent Ba(1)Pb12 cuboctahedra, and faces with three equivalent Sr(2)Pb12 cuboctahedra. There are six inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted square co-planar geometry to one Ba(1), two equivalent Ba(3), and one Sr(1) atom. In the second Pb site, Pb(2) is bonded in a distorted square co-planar geometry to one Ba(2), one Ba(3), and two equivalent Sr(1) atoms. In the third Pb site, Pb(3) is bonded in a distorted square co-planar geometry to one Ba(2), one Sr(3), and two equivalent Sr(2) atoms. In the fourth Pb site, Pb(4) is bonded in a distorted square co-planar geometry to one Ba(1), one Sr(2), and two equivalent Sr(3) atoms. In the fifth Pb site, Pb(5) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Sr(3) atom. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Sr(1), and one Sr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.264
_cell_length_b   7.264
_cell_length_c   17.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   801.874
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.333  0.667  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  Ba  Ba2  1  0.000  0.000  0.411  1.0
  Sr  Sr3  1  0.667  0.333  0.588  1.0
  Sr  Sr4  1  0.667  0.333  0.911  1.0
  Sr  Sr5  1  0.000  0.000  0.089  1.0
  Pb  Pb6  1  0.999  0.499  0.420  1.0
  Pb  Pb7  1  0.501  0.499  0.420  1.0
  Pb  Pb8  1  0.501  0.001  0.420  1.0
  Pb  Pb9  1  0.665  0.833  0.581  1.0
  Pb  Pb10  1  0.167  0.833  0.581  1.0
  Pb  Pb11  1  0.167  0.335  0.581  1.0
  Pb  Pb12  1  0.667  0.834  0.920  1.0
  Pb  Pb13  1  0.166  0.834  0.920  1.0
  Pb  Pb14  1  0.166  0.333  0.920  1.0
  Pb  Pb15  1  0.999  0.499  0.080  1.0
  Pb  Pb16  1  0.501  0.499  0.080  1.0
  Pb  Pb17  1  0.501  0.001  0.080  1.0
  Pb  Pb18  1  0.368  0.184  0.249  1.0
  Pb  Pb19  1  0.816  0.184  0.249  1.0
  Pb  Pb20  1  0.816  0.632  0.249  1.0
  Pb  Pb21  1  0.301  0.150  0.750  1.0
  Pb  Pb22  1  0.850  0.150  0.750  1.0
  Pb  Pb23  1  0.850  0.699  0.750  1.0
[/CIF]
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