The material structure described by CNCs crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one C(2), two equivalent C(1), one N(1), and two equivalent N(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent C(1), two equivalent C(2), two equivalent N(1), and two equivalent N(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one N(1) atom. In the second C site, C(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one C(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one C(2) atom. is represented by the CIF card [CIF]
data_CsCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.945
_cell_length_b   8.357
_cell_length_c   18.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   762.032
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.712  0.128  0.870  1.0
  Cs  Cs1  1  0.788  0.872  0.370  1.0
  Cs  Cs2  1  0.212  0.372  0.130  1.0
  Cs  Cs3  1  0.288  0.628  0.630  1.0
  Cs  Cs4  1  0.196  0.634  0.879  1.0
  Cs  Cs5  1  0.304  0.366  0.379  1.0
  Cs  Cs6  1  0.696  0.866  0.121  1.0
  Cs  Cs7  1  0.804  0.134  0.621  1.0
  C  C8  1  0.683  0.487  0.769  1.0
  C  C9  1  0.817  0.513  0.269  1.0
  C  C10  1  0.183  0.013  0.231  1.0
  C  C11  1  0.317  0.987  0.731  1.0
  C  C12  1  0.691  0.451  0.981  1.0
  C  C13  1  0.809  0.549  0.481  1.0
  C  C14  1  0.191  0.049  0.019  1.0
  C  C15  1  0.309  0.951  0.519  1.0
  N  N16  1  0.849  0.437  0.729  1.0
  N  N17  1  0.651  0.563  0.229  1.0
  N  N18  1  0.349  0.063  0.271  1.0
  N  N19  1  0.151  0.937  0.771  1.0
  N  N20  1  0.736  0.540  0.029  1.0
  N  N21  1  0.764  0.460  0.529  1.0
  N  N22  1  0.236  0.960  0.971  1.0
  N  N23  1  0.264  0.040  0.471  1.0
[/CIF]
.
The material structure described by CNCs crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one C(2), two equivalent C(1), one N(1), and two equivalent N(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent C(1), two equivalent C(2), two equivalent N(1), and two equivalent N(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one N(1) atom. In the second C site, C(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one C(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one C(2) atom. is represented by the CIF card [CIF]
data_CsCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.945
_cell_length_b   8.357
_cell_length_c   18.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   762.032
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.712  0.128  0.870  1.0
  Cs  Cs1  1  0.788  0.872  0.370  1.0
  Cs  Cs2  1  0.212  0.372  0.130  1.0
  Cs  Cs3  1  0.288  0.628  0.630  1.0
  Cs  Cs4  1  0.196  0.634  0.879  1.0
  Cs  Cs5  1  0.304  0.366  0.379  1.0
  Cs  Cs6  1  0.696  0.866  0.121  1.0
  Cs  Cs7  1  0.804  0.134  0.621  1.0
  C  C8  1  0.683  0.487  0.769  1.0
  C  C9  1  0.817  0.513  0.269  1.0
  C  C10  1  0.183  0.013  0.231  1.0
  C  C11  1  0.317  0.987  0.731  1.0
  C  C12  1  0.691  0.451  0.981  1.0
  C  C13  1  0.809  0.549  0.481  1.0
  C  C14  1  0.191  0.049  0.019  1.0
  C  C15  1  0.309  0.951  0.519  1.0
  N  N16  1  0.849  0.437  0.729  1.0
  N  N17  1  0.651  0.563  0.229  1.0
  N  N18  1  0.349  0.063  0.271  1.0
  N  N19  1  0.151  0.937  0.771  1.0
  N  N20  1  0.736  0.540  0.029  1.0
  N  N21  1  0.764  0.460  0.529  1.0
  N  N22  1  0.236  0.960  0.971  1.0
  N  N23  1  0.264  0.040  0.471  1.0
[/CIF]
.