data_CaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd2
_chemical_formula_sum   'Ca4 Pd8'
_cell_volume   231.95
_cell_formula_units_Z   4
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  0.0  0.15  0.58  1.0
  Ca  Ca1  1  0.0  0.15  0.91  1.0
  Ca  Ca2  1  0.73  0.58  0.06  1.0
  Ca  Ca3  1  0.73  0.58  0.4  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.0  0.0  0.49  1.0
  Pd  Pd6  1  0.0  0.6  0.73  1.0
  Pd  Pd7  1  0.65  0.93  0.73  1.0
  Pd  Pd8  1  0.38  0.8  0.24  1.0
  Pd  Pd9  1  0.35  0.93  0.73  1.0
  Pd  Pd10  1  0.08  0.8  0.24  1.0
  Pd  Pd11  1  0.73  0.14  0.24  1.0

data_CaPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd2
_chemical_formula_sum   'Ca4 Pd8'
_cell_volume   231.95
_cell_formula_units_Z   4
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  0.0  0.15  0.58  1.0
  Ca  Ca1  1  0.0  0.15  0.91  1.0
  Ca  Ca2  1  0.73  0.58  0.06  1.0
  Ca  Ca3  1  0.73  0.58  0.4  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.0  0.0  0.49  1.0
  Pd  Pd6  1  0.0  0.6  0.73  1.0
  Pd  Pd7  1  0.08  0.8  0.24  1.0
  Pd  Pd8  1  0.35  0.93  0.73  1.0
  Pd  Pd9  1  0.38  0.8  0.24  1.0
  Pd  Pd10  1  0.65  0.93  0.73  1.0
  Pd  Pd11  1  0.73  0.14  0.24  1.0

Ca Ca Ca Ca Pd Pd Pd Pd Pd Pd Pd Pd
Ca Ca Ca Ca Pd Pd Pd Pd Pd Pd Pd Pd 0 5 o o o 1 4 o o + 2 4 + + o 2 10 + o o 3 10 + o o 3 5 + + o 6 9 o o o 7 9 o o o 8 10 o o o 8 11 o + o 
CaPd2 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Pd(2), one Pd(3), one Pd(4), and one Pd(6) atom. The Ca(1)-Pd(2) bond length is 1.16 Å. The Ca(1)-Pd(3) bond length is 2.78 Å. The Ca(1)-Pd(4) bond length is 2.17 Å. The Ca(1)-Pd(6) bond length is 3.05 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Pd(1), one Pd(3), one Pd(4), and one Pd(6) atom. The Ca(2)-Pd(1) bond length is 1.16 Å. The Ca(2)-Pd(3) bond length is 2.90 Å. The Ca(2)-Pd(4) bond length is 2.33 Å. The Ca(2)-Pd(6) bond length is 3.17 Å. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to one Pd(1), one Pd(3), one Pd(5), one Pd(7), and one Pd(8) atom. The Ca(3)-Pd(1) bond length is 2.10 Å. The Ca(3)-Pd(3) bond length is 3.31 Å. The Ca(3)-Pd(5) bond length is 3.17 Å. The Ca(3)-Pd(7) bond length is 2.33 Å. The Ca(3)-Pd(8) bond length is 2.90 Å. In the fourth Ca site, Ca(4) is bonded in a 2-coordinate geometry to one Pd(2), one Pd(3), one Pd(5), one Pd(7), and one Pd(8) atom. The Ca(4)-Pd(2) bond length is 2.18 Å. The Ca(4)-Pd(3) bond length is 3.31 Å. The Ca(4)-Pd(5) bond length is 3.05 Å. The Ca(4)-Pd(7) bond length is 2.17 Å. The Ca(4)-Pd(8) bond length is 2.78 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Ca(2) and one Ca(3) atom. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Ca(4) atom. In the third Pd site, Pd(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), and one Pd(6) atom. The Pd(3)-Pd(6) bond length is 1.88 Å. In the fourth Pd site, Pd(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Pd(6) atom. The Pd(4)-Pd(6) bond length is 1.64 Å. In the fifth Pd site, Pd(5) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Pd(7), and one Pd(8) atom. The Pd(5)-Pd(7) bond length is 1.64 Å. The Pd(5)-Pd(8) bond length is 1.88 Å. In the sixth Pd site, Pd(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Pd(3), and one Pd(4) atom. In the seventh Pd site, Pd(7) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), and one Pd(5) atom. In the eighth Pd site, Pd(8) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(4), and one Pd(5) atom.