The material structure described by Ca5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Cu(1) and five equivalent Pb(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaCu2Pb5 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. Cu(1) is bonded to six equivalent Ca(1) atoms to form face-sharing CuCa6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca5CuPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.626
_cell_length_b   9.626
_cell_length_c   6.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   543.605
_cell_formula_units_Z   2
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  0.745  0.745  0.250  1.0
  Ca  Ca1  1  0.333  0.667  0.500  1.0
  Ca  Ca2  1  0.255  0.255  0.750  1.0
  Ca  Ca3  1  0.255  0.000  0.250  1.0
  Ca  Ca4  1  0.667  0.333  0.000  1.0
  Ca  Ca5  1  0.745  0.000  0.750  1.0
  Ca  Ca6  1  0.000  0.255  0.250  1.0
  Ca  Ca7  1  0.667  0.333  0.500  1.0
  Ca  Ca8  1  0.000  0.745  0.750  1.0
  Ca  Ca9  1  0.333  0.667  0.000  1.0
  Cu  Cu10  1  0.000  0.000  0.500  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  Pb  Pb12  1  0.596  0.000  0.250  1.0
  Pb  Pb13  1  0.596  0.596  0.750  1.0
  Pb  Pb14  1  0.000  0.596  0.250  1.0
  Pb  Pb15  1  0.404  0.404  0.250  1.0
  Pb  Pb16  1  0.000  0.404  0.750  1.0
  Pb  Pb17  1  0.404  0.000  0.750  1.0
[/CIF]
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The material structure described by Ca5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Cu(1) and five equivalent Pb(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaCu2Pb5 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. Cu(1) is bonded to six equivalent Ca(1) atoms to form face-sharing CuCa6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Ca5CuPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.626
_cell_length_b   9.626
_cell_length_c   6.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   543.605
_cell_formula_units_Z   2
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  0.745  0.745  0.250  1.0
  Ca  Ca1  1  0.333  0.667  0.500  1.0
  Ca  Ca2  1  0.255  0.255  0.750  1.0
  Ca  Ca3  1  0.255  0.000  0.250  1.0
  Ca  Ca4  1  0.667  0.333  0.000  1.0
  Ca  Ca5  1  0.745  0.000  0.750  1.0
  Ca  Ca6  1  0.000  0.255  0.250  1.0
  Ca  Ca7  1  0.667  0.333  0.500  1.0
  Ca  Ca8  1  0.000  0.745  0.750  1.0
  Ca  Ca9  1  0.333  0.667  0.000  1.0
  Cu  Cu10  1  0.000  0.000  0.500  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  Pb  Pb12  1  0.596  0.000  0.250  1.0
  Pb  Pb13  1  0.596  0.596  0.750  1.0
  Pb  Pb14  1  0.000  0.596  0.250  1.0
  Pb  Pb15  1  0.404  0.404  0.250  1.0
  Pb  Pb16  1  0.000  0.404  0.750  1.0
  Pb  Pb17  1  0.404  0.000  0.750  1.0
[/CIF]
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