The material described by Ca3In3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted CaN4 trigonal pyramids that share  a cornercorner with one In(3)N4 tetrahedra, corners with two equivalent In(1)N4 tetrahedra, corners with four equivalent In(2)N4 tetrahedra,  an edgeedge with one In(3)N4 tetrahedra, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one N(2), one N(3), and two equivalent N(5) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form distorted InN4 tetrahedra that share  a cornercorner with one In(2)N4 tetrahedra, corners with two equivalent In(3)N4 tetrahedra, corners with two equivalent Ca(1)N4 trigonal pyramids, and  an edgeedge with one In(1)N4 tetrahedra. In the second In site, In(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form distorted InN4 tetrahedra that share  a cornercorner with one In(1)N4 tetrahedra, corners with two equivalent In(3)N4 tetrahedra, corners with four equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one In(2)N4 tetrahedra, and  an edgeedge with one In(3)N4 tetrahedra. In the third In site, In(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form distorted InN4 tetrahedra that share corners with two equivalent In(1)N4 tetrahedra, corners with two equivalent In(2)N4 tetrahedra,  a cornercorner with one Ca(1)N4 trigonal pyramid,  an edgeedge with one In(2)N4 tetrahedra, and  an edgeedge with one Ca(1)N4 trigonal pyramid. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), one In(1), one In(2), and one In(3) atom to form distorted NCa2In3 trigonal bipyramids that share corners with two equivalent N(5)Ca4In2 octahedra, corners with two equivalent N(3)Ca3In2 trigonal bipyramids, corners with three equivalent N(4)Ca2In3 trigonal bipyramids, edges with two equivalent N(5)Ca4In2 octahedra,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid,  an edgeedge with one N(2)Ca3In2 trigonal bipyramid, and  an edgeedge with one N(3)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 13-72°. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one In(2), and one In(3) atom to form NCa3In2 trigonal bipyramids that share corners with three equivalent N(5)Ca4In2 octahedra, corners with three equivalent N(4)Ca2In3 trigonal bipyramids, corners with three equivalent N(3)Ca3In2 trigonal bipyramids,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid, and  an edgeedge with one N(2)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-75°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent In(1) atoms to form distorted NCa3In2 trigonal bipyramids that share corners with two equivalent N(5)Ca4In2 octahedra, corners with two equivalent N(1)Ca2In3 trigonal bipyramids, corners with two equivalent N(4)Ca2In3 trigonal bipyramids, corners with three equivalent N(2)Ca3In2 trigonal bipyramids, edges with two equivalent N(5)Ca4In2 octahedra,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid, and  an edgeedge with one N(3)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-63°. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one In(3), and two equivalent In(2) atoms to form distorted NCa2In3 trigonal bipyramids that share  a cornercorner with one N(5)Ca4In2 octahedra, corners with two equivalent N(3)Ca3In2 trigonal bipyramids, corners with three equivalent N(1)Ca2In3 trigonal bipyramids, corners with three equivalent N(2)Ca3In2 trigonal bipyramids,  an edgeedge with one N(5)Ca4In2 octahedra,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid, and  an edgeedge with one N(2)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. In the fifth N site, N(5) is bonded to two equivalent Ca(2), two equivalent Ca(3), one In(1), and one In(3) atom to form distorted NCa4In2 octahedra that share  a cornercorner with one N(4)Ca2In3 trigonal bipyramid, corners with two equivalent N(1)Ca2In3 trigonal bipyramids, corners with two equivalent N(3)Ca3In2 trigonal bipyramids, corners with three equivalent N(2)Ca3In2 trigonal bipyramids, edges with two equivalent N(5)Ca4In2 octahedra,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid, edges with two equivalent N(1)Ca2In3 trigonal bipyramids, and edges with two equivalent N(3)Ca3In2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3In3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   7.214
_cell_length_c   8.900
_cell_angle_alpha   104.743
_cell_angle_beta   111.154
_cell_angle_gamma   93.790
_symmetry_Int_Tables_number   1
_cell_volume   371.944
_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
  Ca  Ca0  1  0.818  0.427  0.593  1.0
  Ca  Ca1  1  0.182  0.573  0.407  1.0
  Ca  Ca2  1  0.685  0.862  0.894  1.0
  Ca  Ca3  1  0.315  0.138  0.106  1.0
  Ca  Ca4  1  0.610  0.604  0.196  1.0
  Ca  Ca5  1  0.390  0.396  0.804  1.0
  In  In6  1  0.891  0.306  0.964  1.0
  In  In7  1  0.109  0.694  0.036  1.0
  In  In8  1  0.725  0.940  0.562  1.0
  In  In9  1  0.275  0.060  0.438  1.0
  In  In10  1  0.172  0.849  0.726  1.0
  In  In11  1  0.828  0.151  0.274  1.0
  N  N12  1  0.978  0.051  0.822  1.0
  N  N13  1  0.022  0.949  0.178  1.0
  N  N14  1  0.872  0.688  0.484  1.0
  N  N15  1  0.128  0.312  0.516  1.0
  N  N16  1  0.765  0.533  0.847  1.0
  N  N17  1  0.235  0.467  0.153  1.0
  N  N18  1  0.410  0.884  0.606  1.0
  N  N19  1  0.590  0.116  0.394  1.0
  N  N20  1  0.359  0.738  0.935  1.0
  N  N21  1  0.641  0.262  0.065  1.0
[/CIF]
.
The material described by Ca3In3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted CaN4 trigonal pyramids that share  a cornercorner with one In(3)N4 tetrahedra, corners with two equivalent In(1)N4 tetrahedra, corners with four equivalent In(2)N4 tetrahedra,  an edgeedge with one In(3)N4 tetrahedra, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one N(2), one N(3), and two equivalent N(5) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form distorted InN4 tetrahedra that share  a cornercorner with one In(2)N4 tetrahedra, corners with two equivalent In(3)N4 tetrahedra, corners with two equivalent Ca(1)N4 trigonal pyramids, and  an edgeedge with one In(1)N4 tetrahedra. In the second In site, In(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form distorted InN4 tetrahedra that share  a cornercorner with one In(1)N4 tetrahedra, corners with two equivalent In(3)N4 tetrahedra, corners with four equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one In(2)N4 tetrahedra, and  an edgeedge with one In(3)N4 tetrahedra. In the third In site, In(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form distorted InN4 tetrahedra that share corners with two equivalent In(1)N4 tetrahedra, corners with two equivalent In(2)N4 tetrahedra,  a cornercorner with one Ca(1)N4 trigonal pyramid,  an edgeedge with one In(2)N4 tetrahedra, and  an edgeedge with one Ca(1)N4 trigonal pyramid. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), one In(1), one In(2), and one In(3) atom to form distorted NCa2In3 trigonal bipyramids that share corners with two equivalent N(5)Ca4In2 octahedra, corners with two equivalent N(3)Ca3In2 trigonal bipyramids, corners with three equivalent N(4)Ca2In3 trigonal bipyramids, edges with two equivalent N(5)Ca4In2 octahedra,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid,  an edgeedge with one N(2)Ca3In2 trigonal bipyramid, and  an edgeedge with one N(3)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 13-72°. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one In(2), and one In(3) atom to form NCa3In2 trigonal bipyramids that share corners with three equivalent N(5)Ca4In2 octahedra, corners with three equivalent N(4)Ca2In3 trigonal bipyramids, corners with three equivalent N(3)Ca3In2 trigonal bipyramids,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid, and  an edgeedge with one N(2)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-75°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent In(1) atoms to form distorted NCa3In2 trigonal bipyramids that share corners with two equivalent N(5)Ca4In2 octahedra, corners with two equivalent N(1)Ca2In3 trigonal bipyramids, corners with two equivalent N(4)Ca2In3 trigonal bipyramids, corners with three equivalent N(2)Ca3In2 trigonal bipyramids, edges with two equivalent N(5)Ca4In2 octahedra,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid, and  an edgeedge with one N(3)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-63°. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one In(3), and two equivalent In(2) atoms to form distorted NCa2In3 trigonal bipyramids that share  a cornercorner with one N(5)Ca4In2 octahedra, corners with two equivalent N(3)Ca3In2 trigonal bipyramids, corners with three equivalent N(1)Ca2In3 trigonal bipyramids, corners with three equivalent N(2)Ca3In2 trigonal bipyramids,  an edgeedge with one N(5)Ca4In2 octahedra,  an edgeedge with one N(1)Ca2In3 trigonal bipyramid,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid, and  an edgeedge with one N(2)Ca3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. In the fifth N site, N(5) is bonded to two equivalent Ca(2), two equivalent Ca(3), one In(1), and one In(3) atom to form distorted NCa4In2 octahedra that share  a cornercorner with one N(4)Ca2In3 trigonal bipyramid, corners with two equivalent N(1)Ca2In3 trigonal bipyramids, corners with two equivalent N(3)Ca3In2 trigonal bipyramids, corners with three equivalent N(2)Ca3In2 trigonal bipyramids, edges with two equivalent N(5)Ca4In2 octahedra,  an edgeedge with one N(4)Ca2In3 trigonal bipyramid, edges with two equivalent N(1)Ca2In3 trigonal bipyramids, and edges with two equivalent N(3)Ca3In2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3In3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   7.214
_cell_length_c   8.900
_cell_angle_alpha   104.743
_cell_angle_beta   111.154
_cell_angle_gamma   93.790
_symmetry_Int_Tables_number   1
_cell_volume   371.944
_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
  Ca  Ca0  1  0.818  0.427  0.593  1.0
  Ca  Ca1  1  0.182  0.573  0.407  1.0
  Ca  Ca2  1  0.685  0.862  0.894  1.0
  Ca  Ca3  1  0.315  0.138  0.106  1.0
  Ca  Ca4  1  0.610  0.604  0.196  1.0
  Ca  Ca5  1  0.390  0.396  0.804  1.0
  In  In6  1  0.891  0.306  0.964  1.0
  In  In7  1  0.109  0.694  0.036  1.0
  In  In8  1  0.725  0.940  0.562  1.0
  In  In9  1  0.275  0.060  0.438  1.0
  In  In10  1  0.172  0.849  0.726  1.0
  In  In11  1  0.828  0.151  0.274  1.0
  N  N12  1  0.978  0.051  0.822  1.0
  N  N13  1  0.022  0.949  0.178  1.0
  N  N14  1  0.872  0.688  0.484  1.0
  N  N15  1  0.128  0.312  0.516  1.0
  N  N16  1  0.765  0.533  0.847  1.0
  N  N17  1  0.235  0.467  0.153  1.0
  N  N18  1  0.410  0.884  0.606  1.0
  N  N19  1  0.590  0.116  0.394  1.0
  N  N20  1  0.359  0.738  0.935  1.0
  N  N21  1  0.641  0.262  0.065  1.0
[/CIF]
.