data_CaCdP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdP4
_chemical_formula_sum   'Ca1 Cd1 P4'
_cell_volume   114.73
_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  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.93  0.93  0.93  1.0
  P  P2  1  0.71  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.71  1.0
  P  P4  1  0.0  0.71  0.0  1.0
  P  P5  1  0.71  0.71  0.71  1.0

data_CaCdP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   13.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCdP4
_chemical_formula_sum   'Ca3 Cd3 P12'
_cell_volume   344.19
_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  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.07  1.0
  P  P2  9  0.19  0.1  0.1  1.0
  P  P3  3  0.0  0.0  0.29  1.0

Ca Cd P P P P
Ca Cd P P P P 0 1 - - - 0 5 o - - 0 5 - o - 0 5 - - o 1 2 o + + 1 4 + o + 1 3 + + o 1 5 o + o 1 5 + o o 1 5 o o + 1 5 o o o 2 5 o o - 2 5 o - o 2 5 o - - 3 5 o - o 3 5 - o o 3 5 - - o 4 5 o o - 4 5 - o o 4 5 - o - 
CaCdP4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Cd(1) and three equivalent P(2) atoms. The Ca(1)-Cd(1) bond length is 0.96 Å. All Ca(1)-P(2) bond lengths are 3.21 Å. Cd(1) is bonded in a tetrahedral geometry to one Ca(1) and three equivalent P(1) atoms. All Cd(1)-P(1) bond lengths are 0.96 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 2.71 Å. In the second P site, P(1) is bonded in a single-bond geometry to one Cd(1) and one P(2) atom.