The material described by CaAgPb crystallizes in the trigonal P3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent Ag(1), three equivalent Ag(2), three equivalent Pb(1), and three equivalent Pb(3) atoms to form a mixture of distorted face and edge-sharing CaAg6Pb6 cuboctahedra. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to three equivalent Ag(2), three equivalent Ag(3), three equivalent Pb(1), and three equivalent Pb(2) atoms. In the third Ca site, Ca(3) is bonded to three equivalent Ag(1), three equivalent Ag(3), three equivalent Pb(2), and three equivalent Pb(3) atoms to form a mixture of distorted face and edge-sharing CaAg6Pb6 cuboctahedra. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ca(3), and three equivalent Pb(3) atoms. In the second Ag site, Ag(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Pb(3), and three equivalent Pb(1) atoms. In the third Ag site, Ag(3) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), one Pb(3), and three equivalent Pb(2) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), three equivalent Ag(2), and one Pb(2) atom. In the second Pb site, Pb(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), three equivalent Ag(3), and one Pb(1) atom. In the third Pb site, Pb(3) is bonded in a 11-coordinate geometry to three equivalent Ca(1), three equivalent Ca(3), one Ag(2), one Ag(3), and three equivalent Ag(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.899
_cell_length_b   4.899
_cell_length_c   11.189
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   232.538
_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
  Ca  Ca0  1  0.667  0.333  0.830  1.0
  Ca  Ca1  1  0.667  0.333  0.498  1.0
  Ca  Ca2  1  0.667  0.333  0.165  1.0
  Ag  Ag3  1  0.333  0.667  0.996  1.0
  Ag  Ag4  1  1.000  0.000  0.693  1.0
  Ag  Ag5  1  1.000  0.000  0.301  1.0
  Pb  Pb6  1  0.333  0.667  0.646  1.0
  Pb  Pb7  1  0.333  0.667  0.349  1.0
  Pb  Pb8  1  0.000  1.000  0.999  1.0
[/CIF]
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The material described by CaAgPb crystallizes in the trigonal P3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent Ag(1), three equivalent Ag(2), three equivalent Pb(1), and three equivalent Pb(3) atoms to form a mixture of distorted face and edge-sharing CaAg6Pb6 cuboctahedra. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to three equivalent Ag(2), three equivalent Ag(3), three equivalent Pb(1), and three equivalent Pb(2) atoms. In the third Ca site, Ca(3) is bonded to three equivalent Ag(1), three equivalent Ag(3), three equivalent Pb(2), and three equivalent Pb(3) atoms to form a mixture of distorted face and edge-sharing CaAg6Pb6 cuboctahedra. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ca(3), and three equivalent Pb(3) atoms. In the second Ag site, Ag(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Pb(3), and three equivalent Pb(1) atoms. In the third Ag site, Ag(3) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), one Pb(3), and three equivalent Pb(2) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), three equivalent Ag(2), and one Pb(2) atom. In the second Pb site, Pb(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), three equivalent Ag(3), and one Pb(1) atom. In the third Pb site, Pb(3) is bonded in a 11-coordinate geometry to three equivalent Ca(1), three equivalent Ca(3), one Ag(2), one Ag(3), and three equivalent Ag(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.899
_cell_length_b   4.899
_cell_length_c   11.189
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   232.538
_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
  Ca  Ca0  1  0.667  0.333  0.830  1.0
  Ca  Ca1  1  0.667  0.333  0.498  1.0
  Ca  Ca2  1  0.667  0.333  0.165  1.0
  Ag  Ag3  1  0.333  0.667  0.996  1.0
  Ag  Ag4  1  1.000  0.000  0.693  1.0
  Ag  Ag5  1  1.000  0.000  0.301  1.0
  Pb  Pb6  1  0.333  0.667  0.646  1.0
  Pb  Pb7  1  0.333  0.667  0.349  1.0
  Pb  Pb8  1  0.000  1.000  0.999  1.0
[/CIF]
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