data_CaP2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Pd
_chemical_formula_sum   'Ca1 P2 Pd1'
_cell_volume   71.77
_cell_formula_units_Z   1
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  0.3  0.3  0.3  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.65  0.65  0.65  1.0
  Pd  Pd3  1  0.95  0.95  0.95  1.0

data_CaP2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaP2Pd
_chemical_formula_sum   'Ca3 P6 Pd3'
_cell_volume   215.32
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.7  1.0
  P  P1  3  0.0  0.0  0.0  1.0
  P  P2  3  0.0  0.0  0.35  1.0
  Pd  Pd3  3  0.0  0.0  0.05  1.0

Ca P P Pd
Ca P P Pd 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 - - - 1 2 o - - 1 2 - o - 1 2 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
CaPdP2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted q6 geometry to three equivalent Pd(1), three equivalent P(2), and four equivalent P(1) atoms. All Ca(1)-Pd(1) bond lengths are 2.70 Å. All Ca(1)-P(2) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.41 Å) Ca(1)-P(1) bond length. Pd(1) is bonded in a single-bond geometry to three equivalent Ca(1) and one P(1) atom. The Pd(1)-P(1) bond length is 0.60 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to four equivalent Ca(1) and one Pd(1) atom. In the second P site, P(2) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms.