The structure described by Ca3Ga3N5 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 4-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-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 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 Ga sites. In the first Ga site, Ga(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing GaN4 tetrahedra. In the second Ga site, Ga(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing GaN4 tetrahedra. In the third Ga site, Ga(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing GaN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Ga(1), one Ga(2), and one Ga(3) atom. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Ga(2), and one Ga(3) atom to form distorted NCa3Ga2 trigonal bipyramids that share corners with four equivalent N(3)Ca4Ga2 octahedra and  an edgeedge with one N(2)Ca3Ga2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-71°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ga(1) atoms to form distorted NCa4Ga2 octahedra that share corners with four equivalent N(2)Ca3Ga2 trigonal bipyramids and edges with two equivalent N(3)Ca4Ga2 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 Ga(3), and two equivalent Ga(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Ga(1), and one Ga(3) atom. is represented by the CIF card [CIF]
data_Ca3Ga3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.910
_cell_length_b   6.883
_cell_length_c   8.476
_cell_angle_alpha   107.476
_cell_angle_beta   105.465
_cell_angle_gamma   95.175
_symmetry_Int_Tables_number   1
_cell_volume   311.512
_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  0.412  0.607  1.0
  Ca  Ca1  1  0.182  0.588  0.393  1.0
  Ca  Ca2  1  0.659  0.865  0.878  1.0
  Ca  Ca3  1  0.341  0.135  0.122  1.0
  Ca  Ca4  1  0.655  0.637  0.197  1.0
  Ca  Ca5  1  0.345  0.363  0.803  1.0
  Ga  Ga6  1  0.906  0.311  0.969  1.0
  Ga  Ga7  1  0.094  0.689  0.031  1.0
  Ga  Ga8  1  0.712  0.944  0.563  1.0
  Ga  Ga9  1  0.288  0.056  0.437  1.0
  Ga  Ga10  1  0.135  0.867  0.716  1.0
  Ga  Ga11  1  0.865  0.133  0.284  1.0
  N  N12  1  0.970  0.105  0.779  1.0
  N  N13  1  0.030  0.895  0.221  1.0
  N  N14  1  0.850  0.695  0.509  1.0
  N  N15  1  0.150  0.305  0.491  1.0
  N  N16  1  0.756  0.530  0.890  1.0
  N  N17  1  0.244  0.470  0.110  1.0
  N  N18  1  0.396  0.932  0.618  1.0
  N  N19  1  0.604  0.068  0.382  1.0
  N  N20  1  0.285  0.771  0.903  1.0
  N  N21  1  0.715  0.229  0.097  1.0
[/CIF]
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The structure described by Ca3Ga3N5 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 4-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-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 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 Ga sites. In the first Ga site, Ga(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing GaN4 tetrahedra. In the second Ga site, Ga(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing GaN4 tetrahedra. In the third Ga site, Ga(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing GaN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Ga(1), one Ga(2), and one Ga(3) atom. In the second N site, N(2) is bonded to one Ca(3), two equivalent Ca(1), one Ga(2), and one Ga(3) atom to form distorted NCa3Ga2 trigonal bipyramids that share corners with four equivalent N(3)Ca4Ga2 octahedra and  an edgeedge with one N(2)Ca3Ga2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-71°. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ga(1) atoms to form distorted NCa4Ga2 octahedra that share corners with four equivalent N(2)Ca3Ga2 trigonal bipyramids and edges with two equivalent N(3)Ca4Ga2 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 Ga(3), and two equivalent Ga(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Ga(1), and one Ga(3) atom. is represented by the CIF card [CIF]
data_Ca3Ga3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.910
_cell_length_b   6.883
_cell_length_c   8.476
_cell_angle_alpha   107.476
_cell_angle_beta   105.465
_cell_angle_gamma   95.175
_symmetry_Int_Tables_number   1
_cell_volume   311.512
_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  0.412  0.607  1.0
  Ca  Ca1  1  0.182  0.588  0.393  1.0
  Ca  Ca2  1  0.659  0.865  0.878  1.0
  Ca  Ca3  1  0.341  0.135  0.122  1.0
  Ca  Ca4  1  0.655  0.637  0.197  1.0
  Ca  Ca5  1  0.345  0.363  0.803  1.0
  Ga  Ga6  1  0.906  0.311  0.969  1.0
  Ga  Ga7  1  0.094  0.689  0.031  1.0
  Ga  Ga8  1  0.712  0.944  0.563  1.0
  Ga  Ga9  1  0.288  0.056  0.437  1.0
  Ga  Ga10  1  0.135  0.867  0.716  1.0
  Ga  Ga11  1  0.865  0.133  0.284  1.0
  N  N12  1  0.970  0.105  0.779  1.0
  N  N13  1  0.030  0.895  0.221  1.0
  N  N14  1  0.850  0.695  0.509  1.0
  N  N15  1  0.150  0.305  0.491  1.0
  N  N16  1  0.756  0.530  0.890  1.0
  N  N17  1  0.244  0.470  0.110  1.0
  N  N18  1  0.396  0.932  0.618  1.0
  N  N19  1  0.604  0.068  0.382  1.0
  N  N20  1  0.285  0.771  0.903  1.0
  N  N21  1  0.715  0.229  0.097  1.0
[/CIF]
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