data_CdSeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSeN3
_chemical_formula_sum   'Cd1 Se1 N3'
_cell_volume   56.9
_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  Cd4  1  0.92  0.92  0.92  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  N  N0  1  0.0  0.92  0.0  1.0
  N  N1  1  0.0  0.0  0.92  1.0
  N  N2  1  0.92  0.0  0.0  1.0

data_CdSeN3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdSeN3
_chemical_formula_sum   'Cd3 Se3 N9'
_cell_volume   170.69
_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  0.92  1.0
  Se  Se1  3  0.0  0.0  0.0  1.0
  N  N2  9  0.03  0.05  0.97  1.0

Cd Se N N N
Cd Se N N N 0 3 + + o 0 2 + o + 0 4 o + + 1 4 - o o 1 2 o - o 1 3 o o - 
CdN3Se is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CdN3Se clusters. Cd(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. All Cd(1)-N(1) bond lengths are 0.42 Å. N(1) is bonded in an L-shaped geometry to one Cd(1) and one Se(1) atom. The N(1)-Se(1) bond length is 0.30 Å. Se(1) is bonded in a distorted T-shaped geometry to three equivalent N(1) atoms.