data_CdNiP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiP4
_chemical_formula_sum   'Cd1 Ni1 P4'
_cell_volume   97.29
_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
  Cd  Cd0  1  0.83  0.83  0.83  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.67  0.63  0.67  1.0
  P  P3  1  0.63  0.67  0.67  1.0
  P  P4  1  0.63  0.63  0.63  1.0
  P  P5  1  0.67  0.67  0.63  1.0

data_CdNiP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdNiP4
_chemical_formula_sum   'Cd3 Ni3 P12'
_cell_volume   291.86
_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
  Cd  Cd0  3  0.0  0.0  0.17  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  P  P2  9  0.03  0.01  0.34  1.0
  P  P3  3  0.0  0.0  0.37  1.0

Cd Ni P P P P
NiCdP4 crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted trigonal pyramidal geometry to one Cd(1) and three equivalent P(1) atoms. The Ni(1)-Cd(1) bond length is 2.21 Å. All Ni(1)-P(1) bond lengths are 2.86 Å. Cd(1) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1) and three equivalent P(1) atoms. All Cd(1)-P(1) bond lengths are 2.13 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 3-coordinate geometry to three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 0.36 Å. In the second P site, P(1) is bonded in a 2-coordinate geometry to one Ni(1), one Cd(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 0.21 Å.