The material described by Ca5Pb3 crystallizes in the hexagonal P6_3mc space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one Pb(2), two equivalent Pb(1), and two equivalent Pb(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one Pb(3) and four equivalent Pb(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to two equivalent Pb(1), two equivalent Pb(2), and two equivalent Pb(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to two equivalent Pb(3) and three equivalent Pb(1) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(3) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), and four equivalent Ca(3) atoms. In the second Pb site, Pb(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ca(4), and four equivalent Ca(3) atoms. In the third Pb site, Pb(2) is bonded in a 9-coordinate geometry to one Ca(1), four equivalent Ca(2), and four equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   9.494
_cell_length_c   9.494
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   540.179
_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  0.741  0.268  0.000  1.0
  Ca  Ca1  1  0.741  0.732  0.732  1.0
  Ca  Ca2  1  0.991  0.667  0.333  1.0
  Ca  Ca3  1  0.241  0.732  1.000  1.0
  Ca  Ca4  1  0.241  0.268  0.268  1.0
  Ca  Ca5  1  0.241  1.000  0.732  1.0
  Ca  Ca6  1  0.491  0.333  0.667  1.0
  Ca  Ca7  1  0.741  0.000  0.268  1.0
  Ca  Ca8  1  0.491  0.667  0.333  1.0
  Ca  Ca9  1  0.991  0.333  0.667  1.0
  Pb  Pb10  1  0.741  0.614  1.000  1.0
  Pb  Pb11  1  0.241  0.614  0.614  1.0
  Pb  Pb12  1  0.741  1.000  0.614  1.0
  Pb  Pb13  1  0.741  0.386  0.386  1.0
  Pb  Pb14  1  0.241  0.386  0.000  1.0
  Pb  Pb15  1  0.241  0.000  0.386  1.0
[/CIF]
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The material described by Ca5Pb3 crystallizes in the hexagonal P6_3mc space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one Pb(2), two equivalent Pb(1), and two equivalent Pb(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one Pb(3) and four equivalent Pb(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to two equivalent Pb(1), two equivalent Pb(2), and two equivalent Pb(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to two equivalent Pb(3) and three equivalent Pb(1) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(3) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), and four equivalent Ca(3) atoms. In the second Pb site, Pb(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ca(4), and four equivalent Ca(3) atoms. In the third Pb site, Pb(2) is bonded in a 9-coordinate geometry to one Ca(1), four equivalent Ca(2), and four equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   9.494
_cell_length_c   9.494
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   540.179
_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  0.741  0.268  0.000  1.0
  Ca  Ca1  1  0.741  0.732  0.732  1.0
  Ca  Ca2  1  0.991  0.667  0.333  1.0
  Ca  Ca3  1  0.241  0.732  1.000  1.0
  Ca  Ca4  1  0.241  0.268  0.268  1.0
  Ca  Ca5  1  0.241  1.000  0.732  1.0
  Ca  Ca6  1  0.491  0.333  0.667  1.0
  Ca  Ca7  1  0.741  0.000  0.268  1.0
  Ca  Ca8  1  0.491  0.667  0.333  1.0
  Ca  Ca9  1  0.991  0.333  0.667  1.0
  Pb  Pb10  1  0.741  0.614  1.000  1.0
  Pb  Pb11  1  0.241  0.614  0.614  1.0
  Pb  Pb12  1  0.741  1.000  0.614  1.0
  Pb  Pb13  1  0.741  0.386  0.386  1.0
  Pb  Pb14  1  0.241  0.386  0.000  1.0
  Pb  Pb15  1  0.241  0.000  0.386  1.0
[/CIF]
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