The compound described by Ba14Cu2In4N7 crystallizes in the monoclinic P2/m space group. There are twelve inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one Ba(12), one In(2), one In(3), one N(2), one N(4), and one N(5) atom. In the second Ba site, Ba(2) is bonded in a distorted T-shaped geometry to one In(2), one In(3), one N(3), one N(5), and one N(6) atom. In the third Ba site, Ba(3) is bonded in a distorted bent 120 degrees geometry to one Ba(12), one In(2), one In(3), one N(2), and one N(4) atom. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one In(2), two equivalent In(1), one N(3), and two equivalent N(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 3-coordinate geometry to two equivalent In(1), one N(3), and two equivalent N(1) atoms. In the sixth Ba site, Ba(6) is bonded in a distorted L-shaped geometry to two equivalent In(1), two equivalent In(2), one N(4), and one N(5) atom. In the seventh Ba site, Ba(7) is bonded in a 3-coordinate geometry to one N(6) and two equivalent N(1) atoms. In the eighth Ba site, Ba(8) is bonded in a 3-coordinate geometry to two equivalent In(1), one N(6), and two equivalent N(1) atoms. In the ninth Ba site, Ba(9) is bonded in a single-bond geometry to one Ba(12), two equivalent In(1), two equivalent In(3), and one N(5) atom. In the tenth Ba site, Ba(10) is bonded to two equivalent N(1), two equivalent N(3), and two equivalent N(6) atoms to form edge-sharing BaN6 octahedra. In the eleventh Ba site, Ba(11) is bonded in a linear geometry to two equivalent Ba(12), two equivalent In(3), and two equivalent N(2) atoms. In the twelfth Ba site, Ba(12) is bonded to two equivalent Ba(11), two equivalent Ba(9), four equivalent Ba(1), and four equivalent Ba(3) atoms to form BaBa12 cuboctahedra that share corners with two equivalent Ba(12)Ba12 cuboctahedra, edges with four equivalent N(4)Ba5Cu octahedra, faces with two equivalent N(5)Ba6 octahedra, and faces with four equivalent N(2)Ba5Cu octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(2) atoms. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent N(4) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 7-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), one Ba(8), one Ba(9), one In(2), and one In(3) atom. In the second In site, In(2) is bonded in a 11-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), two equivalent Ba(6), and two equivalent In(1) atoms. In the third In site, In(3) is bonded in a 11-coordinate geometry to one Ba(11), two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), two equivalent Ba(9), and two equivalent In(1) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Ba(10), one Ba(4), one Ba(5), one Ba(7), one Ba(8), and one Cu(1) atom to form NBa5Cu octahedra that share corners with two equivalent N(1)Ba5Cu octahedra, edges with two equivalent N(1)Ba5Cu octahedra, edges with two equivalent N(3)Ba6 octahedra, and edges with two equivalent N(6)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to one Ba(11), two equivalent Ba(1), two equivalent Ba(3), and one Cu(2) atom to form distorted NBa5Cu octahedra that share corners with two equivalent N(2)Ba5Cu octahedra, corners with two equivalent N(5)Ba6 octahedra, corners with four equivalent N(4)Ba5Cu octahedra, and faces with two equivalent Ba(12)Ba12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third N site, N(3) is bonded to one Ba(4), one Ba(5), two equivalent Ba(10), and two equivalent Ba(2) atoms to form NBa6 octahedra that share corners with two equivalent N(5)Ba6 octahedra, corners with two equivalent N(6)Ba6 octahedra,  an edgeedge with one N(3)Ba6 octahedra, edges with two equivalent N(6)Ba6 octahedra, and edges with four equivalent N(1)Ba5Cu octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth N site, N(4) is bonded to one Ba(6), two equivalent Ba(1), two equivalent Ba(3), and one Cu(3) atom to form distorted NBa5Cu octahedra that share  a cornercorner with one N(4)Ba5Cu octahedra, corners with four equivalent N(2)Ba5Cu octahedra, edges with two equivalent Ba(12)Ba12 cuboctahedra, and  a faceface with one N(5)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fifth N site, N(5) is bonded to one Ba(6), one Ba(9), two equivalent Ba(1), and two equivalent Ba(2) atoms to form NBa6 octahedra that share corners with two equivalent N(2)Ba5Cu octahedra, corners with two equivalent N(3)Ba6 octahedra,  an edgeedge with one N(6)Ba6 octahedra,  a faceface with one Ba(12)Ba12 cuboctahedra, and  a faceface with one N(4)Ba5Cu octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the sixth N site, N(6) is bonded to one Ba(7), one Ba(8), two equivalent Ba(10), and two equivalent Ba(2) atoms to form distorted NBa6 octahedra that share corners with two equivalent N(3)Ba6 octahedra,  an edgeedge with one N(5)Ba6 octahedra,  an edgeedge with one N(6)Ba6 octahedra, edges with two equivalent N(3)Ba6 octahedra, and edges with four equivalent N(1)Ba5Cu octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba14In4Cu2N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.450
_cell_length_b   8.186
_cell_length_c   21.929
_cell_angle_alpha   90.000
_cell_angle_beta   102.153
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1658.398
_cell_formula_units_Z   2
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  0.252  0.251  0.393  1.0
  Ba  Ba1  1  0.252  0.749  0.393  1.0
  Ba  Ba2  1  0.748  0.749  0.607  1.0
  Ba  Ba3  1  0.748  0.251  0.607  1.0
  Ba  Ba4  1  0.075  0.252  0.191  1.0
  Ba  Ba5  1  0.075  0.748  0.191  1.0
  Ba  Ba6  1  0.925  0.748  0.809  1.0
  Ba  Ba7  1  0.925  0.252  0.809  1.0
  Ba  Ba8  1  0.659  0.266  0.415  1.0
  Ba  Ba9  1  0.659  0.734  0.415  1.0
  Ba  Ba10  1  0.341  0.734  0.585  1.0
  Ba  Ba11  1  0.341  0.266  0.585  1.0
  Ba  Ba12  1  0.328  0.500  0.093  1.0
  Ba  Ba13  1  0.672  0.500  0.907  1.0
  Ba  Ba14  1  0.248  0.500  0.916  1.0
  Ba  Ba15  1  0.752  0.500  0.084  1.0
  Ba  Ba16  1  0.415  0.000  0.289  1.0
  Ba  Ba17  1  0.585  0.000  0.711  1.0
  Ba  Ba18  1  0.331  0.000  0.091  1.0
  Ba  Ba19  1  0.669  0.000  0.909  1.0
  Ba  Ba20  1  0.247  0.000  0.912  1.0
  Ba  Ba21  1  0.753  0.000  0.088  1.0
  Ba  Ba22  1  0.889  0.000  0.307  1.0
  Ba  Ba23  1  0.111  0.000  0.693  1.0
  Ba  Ba24  1  0.000  0.252  0.000  1.0
  Ba  Ba25  1  0.000  0.748  0.000  1.0
  Ba  Ba26  1  0.000  0.500  0.500  1.0
  Ba  Ba27  1  0.000  0.000  0.500  1.0
  In  In28  1  0.364  0.299  0.781  1.0
  In  In29  1  0.364  0.701  0.781  1.0
  In  In30  1  0.636  0.701  0.219  1.0
  In  In31  1  0.636  0.299  0.219  1.0
  In  In32  1  0.438  0.500  0.282  1.0
  In  In33  1  0.562  0.500  0.718  1.0
  In  In34  1  0.858  0.500  0.308  1.0
  In  In35  1  0.142  0.500  0.692  1.0
  Cu  Cu36  1  0.500  0.244  0.000  1.0
  Cu  Cu37  1  0.500  0.756  0.000  1.0
  Cu  Cu38  1  0.500  0.500  0.500  1.0
  Cu  Cu39  1  0.500  0.000  0.500  1.0
  N  N40  1  0.303  0.243  0.003  1.0
  N  N41  1  0.303  0.757  0.003  1.0
  N  N42  1  0.697  0.757  0.997  1.0
  N  N43  1  0.697  0.243  0.997  1.0
  N  N44  1  0.297  0.500  0.494  1.0
  N  N45  1  0.703  0.500  0.506  1.0
  N  N46  1  0.046  0.500  0.102  1.0
  N  N47  1  0.954  0.500  0.898  1.0
  N  N48  1  0.472  0.000  0.413  1.0
  N  N49  1  0.528  0.000  0.587  1.0
  N  N50  1  0.145  0.000  0.299  1.0
  N  N51  1  0.855  0.000  0.701  1.0
  N  N52  1  0.053  0.000  0.114  1.0
  N  N53  1  0.947  0.000  0.886  1.0
[/CIF]
.
The compound described by Ba14Cu2In4N7 crystallizes in the monoclinic P2/m space group. There are twelve inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one Ba(12), one In(2), one In(3), one N(2), one N(4), and one N(5) atom. In the second Ba site, Ba(2) is bonded in a distorted T-shaped geometry to one In(2), one In(3), one N(3), one N(5), and one N(6) atom. In the third Ba site, Ba(3) is bonded in a distorted bent 120 degrees geometry to one Ba(12), one In(2), one In(3), one N(2), and one N(4) atom. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one In(2), two equivalent In(1), one N(3), and two equivalent N(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 3-coordinate geometry to two equivalent In(1), one N(3), and two equivalent N(1) atoms. In the sixth Ba site, Ba(6) is bonded in a distorted L-shaped geometry to two equivalent In(1), two equivalent In(2), one N(4), and one N(5) atom. In the seventh Ba site, Ba(7) is bonded in a 3-coordinate geometry to one N(6) and two equivalent N(1) atoms. In the eighth Ba site, Ba(8) is bonded in a 3-coordinate geometry to two equivalent In(1), one N(6), and two equivalent N(1) atoms. In the ninth Ba site, Ba(9) is bonded in a single-bond geometry to one Ba(12), two equivalent In(1), two equivalent In(3), and one N(5) atom. In the tenth Ba site, Ba(10) is bonded to two equivalent N(1), two equivalent N(3), and two equivalent N(6) atoms to form edge-sharing BaN6 octahedra. In the eleventh Ba site, Ba(11) is bonded in a linear geometry to two equivalent Ba(12), two equivalent In(3), and two equivalent N(2) atoms. In the twelfth Ba site, Ba(12) is bonded to two equivalent Ba(11), two equivalent Ba(9), four equivalent Ba(1), and four equivalent Ba(3) atoms to form BaBa12 cuboctahedra that share corners with two equivalent Ba(12)Ba12 cuboctahedra, edges with four equivalent N(4)Ba5Cu octahedra, faces with two equivalent N(5)Ba6 octahedra, and faces with four equivalent N(2)Ba5Cu octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(2) atoms. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent N(4) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 7-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), one Ba(8), one Ba(9), one In(2), and one In(3) atom. In the second In site, In(2) is bonded in a 11-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), two equivalent Ba(6), and two equivalent In(1) atoms. In the third In site, In(3) is bonded in a 11-coordinate geometry to one Ba(11), two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), two equivalent Ba(9), and two equivalent In(1) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Ba(10), one Ba(4), one Ba(5), one Ba(7), one Ba(8), and one Cu(1) atom to form NBa5Cu octahedra that share corners with two equivalent N(1)Ba5Cu octahedra, edges with two equivalent N(1)Ba5Cu octahedra, edges with two equivalent N(3)Ba6 octahedra, and edges with two equivalent N(6)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to one Ba(11), two equivalent Ba(1), two equivalent Ba(3), and one Cu(2) atom to form distorted NBa5Cu octahedra that share corners with two equivalent N(2)Ba5Cu octahedra, corners with two equivalent N(5)Ba6 octahedra, corners with four equivalent N(4)Ba5Cu octahedra, and faces with two equivalent Ba(12)Ba12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third N site, N(3) is bonded to one Ba(4), one Ba(5), two equivalent Ba(10), and two equivalent Ba(2) atoms to form NBa6 octahedra that share corners with two equivalent N(5)Ba6 octahedra, corners with two equivalent N(6)Ba6 octahedra,  an edgeedge with one N(3)Ba6 octahedra, edges with two equivalent N(6)Ba6 octahedra, and edges with four equivalent N(1)Ba5Cu octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth N site, N(4) is bonded to one Ba(6), two equivalent Ba(1), two equivalent Ba(3), and one Cu(3) atom to form distorted NBa5Cu octahedra that share  a cornercorner with one N(4)Ba5Cu octahedra, corners with four equivalent N(2)Ba5Cu octahedra, edges with two equivalent Ba(12)Ba12 cuboctahedra, and  a faceface with one N(5)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fifth N site, N(5) is bonded to one Ba(6), one Ba(9), two equivalent Ba(1), and two equivalent Ba(2) atoms to form NBa6 octahedra that share corners with two equivalent N(2)Ba5Cu octahedra, corners with two equivalent N(3)Ba6 octahedra,  an edgeedge with one N(6)Ba6 octahedra,  a faceface with one Ba(12)Ba12 cuboctahedra, and  a faceface with one N(4)Ba5Cu octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the sixth N site, N(6) is bonded to one Ba(7), one Ba(8), two equivalent Ba(10), and two equivalent Ba(2) atoms to form distorted NBa6 octahedra that share corners with two equivalent N(3)Ba6 octahedra,  an edgeedge with one N(5)Ba6 octahedra,  an edgeedge with one N(6)Ba6 octahedra, edges with two equivalent N(3)Ba6 octahedra, and edges with four equivalent N(1)Ba5Cu octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba14In4Cu2N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.450
_cell_length_b   8.186
_cell_length_c   21.929
_cell_angle_alpha   90.000
_cell_angle_beta   102.153
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1658.398
_cell_formula_units_Z   2
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  0.252  0.251  0.393  1.0
  Ba  Ba1  1  0.252  0.749  0.393  1.0
  Ba  Ba2  1  0.748  0.749  0.607  1.0
  Ba  Ba3  1  0.748  0.251  0.607  1.0
  Ba  Ba4  1  0.075  0.252  0.191  1.0
  Ba  Ba5  1  0.075  0.748  0.191  1.0
  Ba  Ba6  1  0.925  0.748  0.809  1.0
  Ba  Ba7  1  0.925  0.252  0.809  1.0
  Ba  Ba8  1  0.659  0.266  0.415  1.0
  Ba  Ba9  1  0.659  0.734  0.415  1.0
  Ba  Ba10  1  0.341  0.734  0.585  1.0
  Ba  Ba11  1  0.341  0.266  0.585  1.0
  Ba  Ba12  1  0.328  0.500  0.093  1.0
  Ba  Ba13  1  0.672  0.500  0.907  1.0
  Ba  Ba14  1  0.248  0.500  0.916  1.0
  Ba  Ba15  1  0.752  0.500  0.084  1.0
  Ba  Ba16  1  0.415  0.000  0.289  1.0
  Ba  Ba17  1  0.585  0.000  0.711  1.0
  Ba  Ba18  1  0.331  0.000  0.091  1.0
  Ba  Ba19  1  0.669  0.000  0.909  1.0
  Ba  Ba20  1  0.247  0.000  0.912  1.0
  Ba  Ba21  1  0.753  0.000  0.088  1.0
  Ba  Ba22  1  0.889  0.000  0.307  1.0
  Ba  Ba23  1  0.111  0.000  0.693  1.0
  Ba  Ba24  1  0.000  0.252  0.000  1.0
  Ba  Ba25  1  0.000  0.748  0.000  1.0
  Ba  Ba26  1  0.000  0.500  0.500  1.0
  Ba  Ba27  1  0.000  0.000  0.500  1.0
  In  In28  1  0.364  0.299  0.781  1.0
  In  In29  1  0.364  0.701  0.781  1.0
  In  In30  1  0.636  0.701  0.219  1.0
  In  In31  1  0.636  0.299  0.219  1.0
  In  In32  1  0.438  0.500  0.282  1.0
  In  In33  1  0.562  0.500  0.718  1.0
  In  In34  1  0.858  0.500  0.308  1.0
  In  In35  1  0.142  0.500  0.692  1.0
  Cu  Cu36  1  0.500  0.244  0.000  1.0
  Cu  Cu37  1  0.500  0.756  0.000  1.0
  Cu  Cu38  1  0.500  0.500  0.500  1.0
  Cu  Cu39  1  0.500  0.000  0.500  1.0
  N  N40  1  0.303  0.243  0.003  1.0
  N  N41  1  0.303  0.757  0.003  1.0
  N  N42  1  0.697  0.757  0.997  1.0
  N  N43  1  0.697  0.243  0.997  1.0
  N  N44  1  0.297  0.500  0.494  1.0
  N  N45  1  0.703  0.500  0.506  1.0
  N  N46  1  0.046  0.500  0.102  1.0
  N  N47  1  0.954  0.500  0.898  1.0
  N  N48  1  0.472  0.000  0.413  1.0
  N  N49  1  0.528  0.000  0.587  1.0
  N  N50  1  0.145  0.000  0.299  1.0
  N  N51  1  0.855  0.000  0.701  1.0
  N  N52  1  0.053  0.000  0.114  1.0
  N  N53  1  0.947  0.000  0.886  1.0
[/CIF]
.