The structure described by Ca3Re3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing ReN4 tetrahedra. In the second Re site, Re(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing ReN4 tetrahedra. In the third Re site, Re(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing ReN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Re(1), one Re(2), and one Re(3) atom. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Re(2), and one Re(3) atom to form distorted NCa3Re2 trigonal bipyramids that share corners with four equivalent N(3)Ca4Re2 octahedra and  an edgeedge with one N(2)Ca3Re2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-59°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Re(1) atoms to form NCa4Re2 octahedra that share corners with four equivalent N(2)Ca3Re2 trigonal bipyramids and edges with two equivalent N(3)Ca4Re2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Re(3), and two equivalent Re(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Re(1), and one Re(3) atom. is represented by the CIF card [CIF]
data_Ca3Re3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   6.834
_cell_length_c   8.885
_cell_angle_alpha   107.363
_cell_angle_beta   105.009
_cell_angle_gamma   95.363
_symmetry_Int_Tables_number   1
_cell_volume   329.682
_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  0.809  0.440  0.615  1.0
  Ca  Ca1  1  0.191  0.560  0.385  1.0
  Ca  Ca2  1  0.643  0.868  0.886  1.0
  Ca  Ca3  1  0.357  0.132  0.114  1.0
  Ca  Ca4  1  0.661  0.648  0.201  1.0
  Ca  Ca5  1  0.339  0.352  0.799  1.0
  Re  Re6  1  0.880  0.318  0.964  1.0
  Re  Re7  1  0.120  0.682  0.036  1.0
  Re  Re8  1  0.687  0.926  0.565  1.0
  Re  Re9  1  0.313  0.074  0.435  1.0
  Re  Re10  1  0.117  0.880  0.693  1.0
  Re  Re11  1  0.883  0.120  0.307  1.0
  N  N12  1  0.921  0.084  0.793  1.0
  N  N13  1  0.079  0.916  0.207  1.0
  N  N14  1  0.878  0.711  0.480  1.0
  N  N15  1  0.122  0.289  0.520  1.0
  N  N16  1  0.745  0.553  0.916  1.0
  N  N17  1  0.255  0.447  0.084  1.0
  N  N18  1  0.385  0.936  0.622  1.0
  N  N19  1  0.615  0.064  0.378  1.0
  N  N20  1  0.199  0.762  0.866  1.0
  N  N21  1  0.801  0.238  0.134  1.0
[/CIF]
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The structure described by Ca3Re3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing ReN4 tetrahedra. In the second Re site, Re(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing ReN4 tetrahedra. In the third Re site, Re(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing ReN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Re(1), one Re(2), and one Re(3) atom. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Re(2), and one Re(3) atom to form distorted NCa3Re2 trigonal bipyramids that share corners with four equivalent N(3)Ca4Re2 octahedra and  an edgeedge with one N(2)Ca3Re2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-59°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Re(1) atoms to form NCa4Re2 octahedra that share corners with four equivalent N(2)Ca3Re2 trigonal bipyramids and edges with two equivalent N(3)Ca4Re2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Re(3), and two equivalent Re(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Re(1), and one Re(3) atom. is represented by the CIF card [CIF]
data_Ca3Re3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   6.834
_cell_length_c   8.885
_cell_angle_alpha   107.363
_cell_angle_beta   105.009
_cell_angle_gamma   95.363
_symmetry_Int_Tables_number   1
_cell_volume   329.682
_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  0.809  0.440  0.615  1.0
  Ca  Ca1  1  0.191  0.560  0.385  1.0
  Ca  Ca2  1  0.643  0.868  0.886  1.0
  Ca  Ca3  1  0.357  0.132  0.114  1.0
  Ca  Ca4  1  0.661  0.648  0.201  1.0
  Ca  Ca5  1  0.339  0.352  0.799  1.0
  Re  Re6  1  0.880  0.318  0.964  1.0
  Re  Re7  1  0.120  0.682  0.036  1.0
  Re  Re8  1  0.687  0.926  0.565  1.0
  Re  Re9  1  0.313  0.074  0.435  1.0
  Re  Re10  1  0.117  0.880  0.693  1.0
  Re  Re11  1  0.883  0.120  0.307  1.0
  N  N12  1  0.921  0.084  0.793  1.0
  N  N13  1  0.079  0.916  0.207  1.0
  N  N14  1  0.878  0.711  0.480  1.0
  N  N15  1  0.122  0.289  0.520  1.0
  N  N16  1  0.745  0.553  0.916  1.0
  N  N17  1  0.255  0.447  0.084  1.0
  N  N18  1  0.385  0.936  0.622  1.0
  N  N19  1  0.615  0.064  0.378  1.0
  N  N20  1  0.199  0.762  0.866  1.0
  N  N21  1  0.801  0.238  0.134  1.0
[/CIF]
.