The structure described by Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Pd(2), one Pd(3), one Pd(4), two equivalent Pd(1), one P(1), two equivalent P(2), two equivalent P(4), and two equivalent P(6) atoms to form CaP7Pd5 cuboctahedra that share edges with four equivalent Ca(3)P6Pd6 cuboctahedra, edges with four equivalent Ca(1)P7Pd5 cuboctahedra, faces with two equivalent Ca(3)P6Pd6 cuboctahedra, and faces with four equivalent Ca(1)P7Pd5 cuboctahedra. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(4), two equivalent Pd(5), two equivalent Pd(6), one P(2), one P(4), two equivalent P(3), and two equivalent P(5) atoms. In the third Ca site, Ca(3) is bonded to two equivalent Pd(1), four equivalent Pd(3), two equivalent P(6), and four equivalent P(1) atoms to form CaP6Pd6 cuboctahedra that share edges with four equivalent Ca(3)P6Pd6 cuboctahedra, edges with eight equivalent Ca(1)P7Pd5 cuboctahedra, faces with four equivalent Ca(3)P6Pd6 cuboctahedra, and faces with four equivalent Ca(1)P7Pd5 cuboctahedra. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(1), one P(4), and two equivalent P(1) atoms. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one P(5), and two equivalent P(4) atoms. In the third Pd site, Pd(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one P(1), and two equivalent P(6) atoms. In the fourth Pd site, Pd(4) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one P(3), and two equivalent P(2) atoms. In the fifth Pd site, Pd(5) is bonded to four equivalent Ca(2), four equivalent Pd(6), two equivalent P(3), and two equivalent P(5) atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. In the sixth Pd site, Pd(6) is bonded to four equivalent Ca(2), four equivalent Pd(5), two equivalent P(3), and two equivalent P(5) atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one Pd(3), and two equivalent Pd(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), two equivalent Pd(4), and one P(6) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Ca(2), one Pd(4), two equivalent Pd(5), and two equivalent Pd(6) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one Pd(1), and two equivalent Pd(2) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to four equivalent Ca(2), one Pd(2), two equivalent Pd(5), and two equivalent Pd(6) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(1), two equivalent Pd(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(PPd)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.087
_cell_length_b   8.230
_cell_length_c   19.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.995
_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  0.500  0.992  0.682  1.0
  Ca  Ca1  1  0.000  0.002  0.130  1.0
  Ca  Ca2  1  0.500  0.492  0.318  1.0
  Ca  Ca3  1  0.500  0.508  0.682  1.0
  Ca  Ca4  1  0.000  0.998  0.870  1.0
  Ca  Ca5  1  0.500  0.008  0.318  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.000  0.498  0.130  1.0
  Ca  Ca8  1  0.000  0.502  0.870  1.0
  Ca  Ca9  1  0.000  0.500  0.500  1.0
  P  P10  1  0.500  0.750  0.558  1.0
  P  P11  1  0.000  0.750  0.258  1.0
  P  P12  1  0.000  0.250  0.742  1.0
  P  P13  1  0.500  0.750  0.075  1.0
  P  P14  1  0.000  0.250  0.255  1.0
  P  P15  1  0.500  0.250  0.925  1.0
  P  P16  1  0.500  0.250  0.072  1.0
  P  P17  1  0.500  0.750  0.928  1.0
  P  P18  1  0.000  0.750  0.745  1.0
  P  P19  1  0.000  0.750  0.373  1.0
  P  P20  1  0.000  0.250  0.627  1.0
  P  P21  1  0.500  0.250  0.442  1.0
  Pd  Pd22  1  0.000  0.750  0.621  1.0
  Pd  Pd23  1  0.500  0.250  0.193  1.0
  Pd  Pd24  1  0.500  0.250  0.568  1.0
  Pd  Pd25  1  0.000  0.250  0.379  1.0
  Pd  Pd26  1  0.500  0.250  0.801  1.0
  Pd  Pd27  1  0.000  0.250  0.999  1.0
  Pd  Pd28  1  0.500  0.750  0.807  1.0
  Pd  Pd29  1  0.500  0.750  0.199  1.0
  Pd  Pd30  1  0.000  0.750  0.001  1.0
  Pd  Pd31  1  0.500  0.000  0.000  1.0
  Pd  Pd32  1  0.500  0.500  0.000  1.0
  Pd  Pd33  1  0.500  0.750  0.432  1.0
[/CIF]
.
The structure described by Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Pd(2), one Pd(3), one Pd(4), two equivalent Pd(1), one P(1), two equivalent P(2), two equivalent P(4), and two equivalent P(6) atoms to form CaP7Pd5 cuboctahedra that share edges with four equivalent Ca(3)P6Pd6 cuboctahedra, edges with four equivalent Ca(1)P7Pd5 cuboctahedra, faces with two equivalent Ca(3)P6Pd6 cuboctahedra, and faces with four equivalent Ca(1)P7Pd5 cuboctahedra. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to two equivalent Pd(2), two equivalent Pd(4), two equivalent Pd(5), two equivalent Pd(6), one P(2), one P(4), two equivalent P(3), and two equivalent P(5) atoms. In the third Ca site, Ca(3) is bonded to two equivalent Pd(1), four equivalent Pd(3), two equivalent P(6), and four equivalent P(1) atoms to form CaP6Pd6 cuboctahedra that share edges with four equivalent Ca(3)P6Pd6 cuboctahedra, edges with eight equivalent Ca(1)P7Pd5 cuboctahedra, faces with four equivalent Ca(3)P6Pd6 cuboctahedra, and faces with four equivalent Ca(1)P7Pd5 cuboctahedra. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(1), one P(4), and two equivalent P(1) atoms. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one P(5), and two equivalent P(4) atoms. In the third Pd site, Pd(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one P(1), and two equivalent P(6) atoms. In the fourth Pd site, Pd(4) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), one P(3), and two equivalent P(2) atoms. In the fifth Pd site, Pd(5) is bonded to four equivalent Ca(2), four equivalent Pd(6), two equivalent P(3), and two equivalent P(5) atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. In the sixth Pd site, Pd(6) is bonded to four equivalent Ca(2), four equivalent Pd(5), two equivalent P(3), and two equivalent P(5) atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(3), one Pd(3), and two equivalent Pd(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), two equivalent Pd(4), and one P(6) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Ca(2), one Pd(4), two equivalent Pd(5), and two equivalent Pd(6) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Ca(2), four equivalent Ca(1), one Pd(1), and two equivalent Pd(2) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to four equivalent Ca(2), one Pd(2), two equivalent Pd(5), and two equivalent Pd(6) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to two equivalent Ca(3), four equivalent Ca(1), two equivalent Pd(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(PPd)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.087
_cell_length_b   8.230
_cell_length_c   19.088
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   641.995
_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  0.500  0.992  0.682  1.0
  Ca  Ca1  1  0.000  0.002  0.130  1.0
  Ca  Ca2  1  0.500  0.492  0.318  1.0
  Ca  Ca3  1  0.500  0.508  0.682  1.0
  Ca  Ca4  1  0.000  0.998  0.870  1.0
  Ca  Ca5  1  0.500  0.008  0.318  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.000  0.498  0.130  1.0
  Ca  Ca8  1  0.000  0.502  0.870  1.0
  Ca  Ca9  1  0.000  0.500  0.500  1.0
  P  P10  1  0.500  0.750  0.558  1.0
  P  P11  1  0.000  0.750  0.258  1.0
  P  P12  1  0.000  0.250  0.742  1.0
  P  P13  1  0.500  0.750  0.075  1.0
  P  P14  1  0.000  0.250  0.255  1.0
  P  P15  1  0.500  0.250  0.925  1.0
  P  P16  1  0.500  0.250  0.072  1.0
  P  P17  1  0.500  0.750  0.928  1.0
  P  P18  1  0.000  0.750  0.745  1.0
  P  P19  1  0.000  0.750  0.373  1.0
  P  P20  1  0.000  0.250  0.627  1.0
  P  P21  1  0.500  0.250  0.442  1.0
  Pd  Pd22  1  0.000  0.750  0.621  1.0
  Pd  Pd23  1  0.500  0.250  0.193  1.0
  Pd  Pd24  1  0.500  0.250  0.568  1.0
  Pd  Pd25  1  0.000  0.250  0.379  1.0
  Pd  Pd26  1  0.500  0.250  0.801  1.0
  Pd  Pd27  1  0.000  0.250  0.999  1.0
  Pd  Pd28  1  0.500  0.750  0.807  1.0
  Pd  Pd29  1  0.500  0.750  0.199  1.0
  Pd  Pd30  1  0.000  0.750  0.001  1.0
  Pd  Pd31  1  0.500  0.000  0.000  1.0
  Pd  Pd32  1  0.500  0.500  0.000  1.0
  Pd  Pd33  1  0.500  0.750  0.432  1.0
[/CIF]
.