data_CdPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPSe
_chemical_formula_sum   'Cd1 P1 Se1'
_cell_volume   70.86
_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  0.28  0.28  0.28  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.64  0.64  0.64  1.0

data_CdPSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdPSe
_chemical_formula_sum   'Cd3 P3 Se3'
_cell_volume   212.59
_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  0.72  1.0
  P  P1  3  0.0  0.0  0.0  1.0
  Se  Se2  3  0.0  0.0  0.36  1.0

Cd P Se
Cd P Se 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
CdPSe crystallizes in the trigonal R3m space group. Cd(1) is bonded to four equivalent P(1) and three equivalent Se(1) atoms to form distorted CdP4Se3 hexagonal pyramids that share corners with three equivalent P(1)Cd4Se3 hexagonal pyramids, corners with six equivalent Cd(1)P4Se3 hexagonal pyramids, edges with three equivalent P(1)Cd4Se3 hexagonal pyramids, and edges with six equivalent Cd(1)P4Se3 hexagonal pyramids. There are three shorter (2.74 Å) and one longer (3.24 Å) Cd(1)-P(1) bond length. All Cd(1)-Se(1) bond lengths are 2.70 Å. P(1) is bonded to four equivalent Cd(1) and three equivalent Se(1) atoms to form distorted PCd4Se3 hexagonal pyramids that share corners with three equivalent Cd(1)P4Se3 hexagonal pyramids, corners with six equivalent P(1)Cd4Se3 hexagonal pyramids, edges with three equivalent Cd(1)P4Se3 hexagonal pyramids, and edges with six equivalent P(1)Cd4Se3 hexagonal pyramids. All P(1)-Se(1) bond lengths are 2.70 Å. Se(1) is bonded in a hexagonal planar geometry to three equivalent Cd(1) and three equivalent P(1) atoms.