The material described by SrCaPb6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent Pb(3) and eight equivalent Pb(1) atoms to form SrPb12 cuboctahedra that share corners with four equivalent Sr(1)Pb12 cuboctahedra, corners with eight equivalent Ca(1)Pb12 cuboctahedra, faces with two equivalent Ca(1)Pb12 cuboctahedra, and faces with four equivalent Sr(1)Pb12 cuboctahedra. Ca(1) is bonded to four equivalent Pb(2) and eight equivalent Pb(1) atoms to form CaPb12 cuboctahedra that share corners with four equivalent Ca(1)Pb12 cuboctahedra, corners with eight equivalent Sr(1)Pb12 cuboctahedra, faces with two equivalent Sr(1)Pb12 cuboctahedra, and faces with four equivalent Ca(1)Pb12 cuboctahedra. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1) and two equivalent Ca(1) atoms. In the second Pb site, Pb(2) is bonded in a distorted square co-planar geometry to four equivalent Ca(1) atoms. In the third Pb site, Pb(3) is bonded in a square co-planar geometry to four equivalent Sr(1) atoms. is represented by the CIF file [CIF]
data_SrCaPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.961
_cell_length_b   4.961
_cell_length_c   9.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.006
_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
  Sr  Sr0  1  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Pb  Pb2  1  0.500  0.000  0.245  1.0
  Pb  Pb3  1  0.500  0.000  0.755  1.0
  Pb  Pb4  1  0.000  0.500  0.245  1.0
  Pb  Pb5  1  0.000  0.500  0.755  1.0
  Pb  Pb6  1  0.500  0.500  0.000  1.0
  Pb  Pb7  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by SrCaPb6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent Pb(3) and eight equivalent Pb(1) atoms to form SrPb12 cuboctahedra that share corners with four equivalent Sr(1)Pb12 cuboctahedra, corners with eight equivalent Ca(1)Pb12 cuboctahedra, faces with two equivalent Ca(1)Pb12 cuboctahedra, and faces with four equivalent Sr(1)Pb12 cuboctahedra. Ca(1) is bonded to four equivalent Pb(2) and eight equivalent Pb(1) atoms to form CaPb12 cuboctahedra that share corners with four equivalent Ca(1)Pb12 cuboctahedra, corners with eight equivalent Sr(1)Pb12 cuboctahedra, faces with two equivalent Sr(1)Pb12 cuboctahedra, and faces with four equivalent Ca(1)Pb12 cuboctahedra. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1) and two equivalent Ca(1) atoms. In the second Pb site, Pb(2) is bonded in a distorted square co-planar geometry to four equivalent Ca(1) atoms. In the third Pb site, Pb(3) is bonded in a square co-planar geometry to four equivalent Sr(1) atoms. is represented by the CIF file [CIF]
data_SrCaPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.961
_cell_length_b   4.961
_cell_length_c   9.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.006
_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
  Sr  Sr0  1  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Pb  Pb2  1  0.500  0.000  0.245  1.0
  Pb  Pb3  1  0.500  0.000  0.755  1.0
  Pb  Pb4  1  0.000  0.500  0.245  1.0
  Pb  Pb5  1  0.000  0.500  0.755  1.0
  Pb  Pb6  1  0.500  0.500  0.000  1.0
  Pb  Pb7  1  0.500  0.500  0.500  1.0
[/CIF]
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