The material structure described by Na21Ba14CaN6 crystallizes in the monoclinic C2/m space group. There are nine inequivalent Na sites. In the first Na site, Na(5) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Na(6), two equivalent Na(7), and two equivalent Ba(5) atoms. In the second Na site, Na(6) is bonded in a 9-coordinate geometry to one Na(1), one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), one Ba(1), one Ba(2), and one Ba(3) atom. In the third Na site, Na(7) is bonded in a 9-coordinate geometry to one Na(3), two equivalent Na(5), two equivalent Na(6), one Ba(3), one Ba(5), and two equivalent Ba(1) atoms. In the fourth Na site, Na(8) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(4), and two equivalent Ba(5) atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent N(2)Ba5Ca octahedra, faces with two equivalent Na(8)Ba8Na4 cuboctahedra, faces with two equivalent Na(9)Ba8Na4 cuboctahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the fifth Na site, Na(9) is bonded to two equivalent Na(2), two equivalent Na(3), four equivalent Ba(1), and four equivalent Ba(2) atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent N(1)Ba5Ca octahedra, faces with four equivalent Na(8)Ba8Na4 cuboctahedra, and faces with four equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedral tilt angles are 15°. In the sixth Na site, Na(1) is bonded in a 12-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(5), one Na(6), one Na(8), two equivalent Na(4), one Ba(1), one Ba(2), one Ba(4), and one Ba(5) atom. In the seventh Na site, Na(2) is bonded in a 11-coordinate geometry to one Na(9), two equivalent Na(1), two equivalent Na(8), one Ba(4), one Ba(5), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the eighth Na site, Na(3) is bonded in a 10-coordinate geometry to one Na(7), one Na(9), two equivalent Na(1), two equivalent Na(6), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the ninth Na site, Na(4) is bonded in a 8-coordinate geometry to one Na(4), two equivalent Na(6), four equivalent Na(1), and one Ba(3) atom. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Na(1), one Na(2), one Na(3), one Na(6), one Na(7), one Na(8), one Na(9), and one N(2) atom. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(6), one Na(8), one Na(9), one N(1), and two equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one Na(4), one Na(7), two equivalent Na(6), one N(1), and two equivalent N(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(8), one N(1), and two equivalent N(2) atoms. In the fifth Ba site, Ba(5) is bonded in a single-bond geometry to one Na(2), one Na(7), two equivalent Na(1), two equivalent Na(5), two equivalent Na(8), and one N(1) atom. Ca(1) is bonded in an octahedral geometry to two equivalent N(1) and four equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(3), one Ba(4), one Ba(5), two equivalent Ba(2), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(9)Ba8Na4 cuboctahedra,  a cornercorner with one N(1)Ba5Ca octahedra, faces with two equivalent Na(8)Ba8Na4 cuboctahedra, and faces with four equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(8)Ba8Na4 cuboctahedra,  a cornercorner with one N(2)Ba5Ca octahedra,  a faceface with one Na(8)Ba8Na4 cuboctahedra,  a faceface with one Na(9)Ba8Na4 cuboctahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba14Na21CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.421
_cell_length_b   12.421
_cell_length_c   16.264
_cell_angle_alpha   56.731
_cell_angle_beta   56.731
_cell_angle_gamma   60.910
_symmetry_Int_Tables_number   1
_cell_volume   1691.487
_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
  Ba  Ba0  1  0.779  0.204  0.727  1.0
  Ba  Ba1  1  0.796  0.221  0.273  1.0
  Ba  Ba2  1  0.221  0.796  0.273  1.0
  Ba  Ba3  1  0.597  0.170  0.594  1.0
  Ba  Ba4  1  0.403  0.830  0.406  1.0
  Ba  Ba5  1  0.372  0.372  0.767  1.0
  Ba  Ba6  1  0.170  0.597  0.594  1.0
  Ba  Ba7  1  0.204  0.779  0.727  1.0
  Ba  Ba8  1  0.398  0.398  0.411  1.0
  Ba  Ba9  1  0.602  0.602  0.589  1.0
  Ba  Ba10  1  0.808  0.808  0.268  1.0
  Ba  Ba11  1  0.628  0.628  0.233  1.0
  Ba  Ba12  1  0.192  0.192  0.732  1.0
  Ba  Ba13  1  0.830  0.403  0.406  1.0
  Na  Na14  1  0.501  0.203  0.220  1.0
  Na  Na15  1  0.176  0.176  0.478  1.0
  Na  Na16  1  0.194  0.194  0.211  1.0
  Na  Na17  1  0.446  0.446  0.950  1.0
  Na  Na18  1  0.797  0.499  0.780  1.0
  Na  Na19  1  0.820  0.180  0.000  1.0
  Na  Na20  1  0.806  0.806  0.789  1.0
  Na  Na21  1  0.932  0.471  0.944  1.0
  Na  Na22  1  0.824  0.824  0.522  1.0
  Na  Na23  1  0.529  0.068  0.056  1.0
  Na  Na24  1  0.203  0.501  0.220  1.0
  Na  Na25  1  0.869  0.869  0.968  1.0
  Na  Na26  1  0.471  0.932  0.944  1.0
  Na  Na27  1  0.068  0.529  0.056  1.0
  Na  Na28  1  0.500  0.000  0.500  1.0
  Na  Na29  1  0.131  0.131  0.032  1.0
  Na  Na30  1  0.499  0.797  0.780  1.0
  Na  Na31  1  0.180  0.820  0.000  1.0
  Na  Na32  1  0.554  0.554  0.050  1.0
  Na  Na33  1  0.000  0.000  0.500  1.0
  Na  Na34  1  0.000  0.500  0.500  1.0
  Ca  Ca35  1  0.500  0.500  0.500  1.0
  N  N36  1  0.344  0.344  0.621  1.0
  N  N37  1  0.652  0.363  0.382  1.0
  N  N38  1  0.348  0.637  0.618  1.0
  N  N39  1  0.637  0.348  0.618  1.0
  N  N40  1  0.656  0.656  0.379  1.0
  N  N41  1  0.363  0.652  0.382  1.0
[/CIF]
.
The material structure described by Na21Ba14CaN6 crystallizes in the monoclinic C2/m space group. There are nine inequivalent Na sites. In the first Na site, Na(5) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Na(6), two equivalent Na(7), and two equivalent Ba(5) atoms. In the second Na site, Na(6) is bonded in a 9-coordinate geometry to one Na(1), one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), one Ba(1), one Ba(2), and one Ba(3) atom. In the third Na site, Na(7) is bonded in a 9-coordinate geometry to one Na(3), two equivalent Na(5), two equivalent Na(6), one Ba(3), one Ba(5), and two equivalent Ba(1) atoms. In the fourth Na site, Na(8) is bonded to two equivalent Na(1), two equivalent Na(2), two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(4), and two equivalent Ba(5) atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent N(2)Ba5Ca octahedra, faces with two equivalent Na(8)Ba8Na4 cuboctahedra, faces with two equivalent Na(9)Ba8Na4 cuboctahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the fifth Na site, Na(9) is bonded to two equivalent Na(2), two equivalent Na(3), four equivalent Ba(1), and four equivalent Ba(2) atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent N(1)Ba5Ca octahedra, faces with four equivalent Na(8)Ba8Na4 cuboctahedra, and faces with four equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedral tilt angles are 15°. In the sixth Na site, Na(1) is bonded in a 12-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(5), one Na(6), one Na(8), two equivalent Na(4), one Ba(1), one Ba(2), one Ba(4), and one Ba(5) atom. In the seventh Na site, Na(2) is bonded in a 11-coordinate geometry to one Na(9), two equivalent Na(1), two equivalent Na(8), one Ba(4), one Ba(5), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the eighth Na site, Na(3) is bonded in a 10-coordinate geometry to one Na(7), one Na(9), two equivalent Na(1), two equivalent Na(6), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the ninth Na site, Na(4) is bonded in a 8-coordinate geometry to one Na(4), two equivalent Na(6), four equivalent Na(1), and one Ba(3) atom. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Na(1), one Na(2), one Na(3), one Na(6), one Na(7), one Na(8), one Na(9), and one N(2) atom. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(6), one Na(8), one Na(9), one N(1), and two equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one Na(4), one Na(7), two equivalent Na(6), one N(1), and two equivalent N(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(8), one N(1), and two equivalent N(2) atoms. In the fifth Ba site, Ba(5) is bonded in a single-bond geometry to one Na(2), one Na(7), two equivalent Na(1), two equivalent Na(5), two equivalent Na(8), and one N(1) atom. Ca(1) is bonded in an octahedral geometry to two equivalent N(1) and four equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(3), one Ba(4), one Ba(5), two equivalent Ba(2), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(9)Ba8Na4 cuboctahedra,  a cornercorner with one N(1)Ba5Ca octahedra, faces with two equivalent Na(8)Ba8Na4 cuboctahedra, and faces with four equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(8)Ba8Na4 cuboctahedra,  a cornercorner with one N(2)Ba5Ca octahedra,  a faceface with one Na(8)Ba8Na4 cuboctahedra,  a faceface with one Na(9)Ba8Na4 cuboctahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba14Na21CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.421
_cell_length_b   12.421
_cell_length_c   16.264
_cell_angle_alpha   56.731
_cell_angle_beta   56.731
_cell_angle_gamma   60.910
_symmetry_Int_Tables_number   1
_cell_volume   1691.487
_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
  Ba  Ba0  1  0.779  0.204  0.727  1.0
  Ba  Ba1  1  0.796  0.221  0.273  1.0
  Ba  Ba2  1  0.221  0.796  0.273  1.0
  Ba  Ba3  1  0.597  0.170  0.594  1.0
  Ba  Ba4  1  0.403  0.830  0.406  1.0
  Ba  Ba5  1  0.372  0.372  0.767  1.0
  Ba  Ba6  1  0.170  0.597  0.594  1.0
  Ba  Ba7  1  0.204  0.779  0.727  1.0
  Ba  Ba8  1  0.398  0.398  0.411  1.0
  Ba  Ba9  1  0.602  0.602  0.589  1.0
  Ba  Ba10  1  0.808  0.808  0.268  1.0
  Ba  Ba11  1  0.628  0.628  0.233  1.0
  Ba  Ba12  1  0.192  0.192  0.732  1.0
  Ba  Ba13  1  0.830  0.403  0.406  1.0
  Na  Na14  1  0.501  0.203  0.220  1.0
  Na  Na15  1  0.176  0.176  0.478  1.0
  Na  Na16  1  0.194  0.194  0.211  1.0
  Na  Na17  1  0.446  0.446  0.950  1.0
  Na  Na18  1  0.797  0.499  0.780  1.0
  Na  Na19  1  0.820  0.180  0.000  1.0
  Na  Na20  1  0.806  0.806  0.789  1.0
  Na  Na21  1  0.932  0.471  0.944  1.0
  Na  Na22  1  0.824  0.824  0.522  1.0
  Na  Na23  1  0.529  0.068  0.056  1.0
  Na  Na24  1  0.203  0.501  0.220  1.0
  Na  Na25  1  0.869  0.869  0.968  1.0
  Na  Na26  1  0.471  0.932  0.944  1.0
  Na  Na27  1  0.068  0.529  0.056  1.0
  Na  Na28  1  0.500  0.000  0.500  1.0
  Na  Na29  1  0.131  0.131  0.032  1.0
  Na  Na30  1  0.499  0.797  0.780  1.0
  Na  Na31  1  0.180  0.820  0.000  1.0
  Na  Na32  1  0.554  0.554  0.050  1.0
  Na  Na33  1  0.000  0.000  0.500  1.0
  Na  Na34  1  0.000  0.500  0.500  1.0
  Ca  Ca35  1  0.500  0.500  0.500  1.0
  N  N36  1  0.344  0.344  0.621  1.0
  N  N37  1  0.652  0.363  0.382  1.0
  N  N38  1  0.348  0.637  0.618  1.0
  N  N39  1  0.637  0.348  0.618  1.0
  N  N40  1  0.656  0.656  0.379  1.0
  N  N41  1  0.363  0.652  0.382  1.0
[/CIF]
.