The material described by Ca3AlN3 crystallizes in the monoclinic P2_1/c 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), two equivalent N(1), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. Al(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing AlN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Al(1) atom. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Al(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3AlN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.863
_cell_length_c   9.783
_cell_angle_alpha   86.192
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.504
_cell_formula_units_Z   4
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  0.783  0.647  0.305  1.0
  Ca  Ca1  1  0.283  0.353  0.195  1.0
  Ca  Ca2  1  0.217  0.353  0.695  1.0
  Ca  Ca3  1  0.717  0.647  0.805  1.0
  Ca  Ca4  1  0.793  0.373  0.076  1.0
  Ca  Ca5  1  0.293  0.627  0.424  1.0
  Ca  Ca6  1  0.207  0.627  0.924  1.0
  Ca  Ca7  1  0.707  0.373  0.576  1.0
  Ca  Ca8  1  0.642  0.075  0.350  1.0
  Ca  Ca9  1  0.142  0.925  0.150  1.0
  Ca  Ca10  1  0.358  0.925  0.650  1.0
  Ca  Ca11  1  0.858  0.075  0.850  1.0
  Al  Al12  1  0.910  0.840  0.560  1.0
  Al  Al13  1  0.410  0.160  0.940  1.0
  Al  Al14  1  0.090  0.160  0.440  1.0
  Al  Al15  1  0.590  0.840  0.060  1.0
  N  N16  1  0.568  0.339  0.824  1.0
  N  N17  1  0.068  0.661  0.676  1.0
  N  N18  1  0.432  0.661  0.176  1.0
  N  N19  1  0.932  0.339  0.324  1.0
  N  N20  1  0.625  0.742  0.529  1.0
  N  N21  1  0.125  0.258  0.971  1.0
  N  N22  1  0.375  0.258  0.471  1.0
  N  N23  1  0.875  0.742  0.029  1.0
  N  N24  1  0.538  0.103  0.117  1.0
  N  N25  1  0.038  0.897  0.383  1.0
  N  N26  1  0.462  0.897  0.883  1.0
  N  N27  1  0.962  0.103  0.617  1.0
[/CIF]
.
The material described by Ca3AlN3 crystallizes in the monoclinic P2_1/c 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), two equivalent N(1), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. Al(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing AlN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Al(1) atom. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Al(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3AlN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.863
_cell_length_c   9.783
_cell_angle_alpha   86.192
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.504
_cell_formula_units_Z   4
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  0.783  0.647  0.305  1.0
  Ca  Ca1  1  0.283  0.353  0.195  1.0
  Ca  Ca2  1  0.217  0.353  0.695  1.0
  Ca  Ca3  1  0.717  0.647  0.805  1.0
  Ca  Ca4  1  0.793  0.373  0.076  1.0
  Ca  Ca5  1  0.293  0.627  0.424  1.0
  Ca  Ca6  1  0.207  0.627  0.924  1.0
  Ca  Ca7  1  0.707  0.373  0.576  1.0
  Ca  Ca8  1  0.642  0.075  0.350  1.0
  Ca  Ca9  1  0.142  0.925  0.150  1.0
  Ca  Ca10  1  0.358  0.925  0.650  1.0
  Ca  Ca11  1  0.858  0.075  0.850  1.0
  Al  Al12  1  0.910  0.840  0.560  1.0
  Al  Al13  1  0.410  0.160  0.940  1.0
  Al  Al14  1  0.090  0.160  0.440  1.0
  Al  Al15  1  0.590  0.840  0.060  1.0
  N  N16  1  0.568  0.339  0.824  1.0
  N  N17  1  0.068  0.661  0.676  1.0
  N  N18  1  0.432  0.661  0.176  1.0
  N  N19  1  0.932  0.339  0.324  1.0
  N  N20  1  0.625  0.742  0.529  1.0
  N  N21  1  0.125  0.258  0.971  1.0
  N  N22  1  0.375  0.258  0.471  1.0
  N  N23  1  0.875  0.742  0.029  1.0
  N  N24  1  0.538  0.103  0.117  1.0
  N  N25  1  0.038  0.897  0.383  1.0
  N  N26  1  0.462  0.897  0.883  1.0
  N  N27  1  0.962  0.103  0.617  1.0
[/CIF]
.