The material described by CaN6 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom. In the third N site, N(3) is bonded in a linear geometry to one N(12) and one N(2) atom. In the fourth N site, N(4) is bonded in a linear geometry to one N(1) and one N(11) atom. In the fifth N site, N(5) is bonded in a linear geometry to one N(8) and one N(9) atom. In the sixth N site, N(6) is bonded in a linear geometry to one N(10) and one N(7) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom. is represented by the CIF card [CIF]
data_CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.018
_cell_length_b   6.497
_cell_length_c   6.323
_cell_angle_alpha   77.406
_cell_angle_beta   52.268
_cell_angle_gamma   50.326
_symmetry_Int_Tables_number   1
_cell_volume   192.277
_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  0.382  0.365  0.370  1.0
  Ca  Ca1  1  0.624  0.618  0.628  1.0
  N  N2  1  0.772  0.222  0.340  1.0
  N  N3  1  0.160  0.343  0.227  1.0
  N  N4  1  0.247  0.253  0.009  1.0
  N  N5  1  0.999  0.005  0.254  1.0
  N  N6  1  0.752  0.742  0.006  1.0
  N  N7  1  0.010  0.992  0.747  1.0
  N  N8  1  0.781  0.212  0.835  1.0
  N  N9  1  0.672  0.835  0.214  1.0
  N  N10  1  0.831  0.662  0.787  1.0
  N  N11  1  0.212  0.787  0.664  1.0
  N  N12  1  0.221  0.771  0.163  1.0
  N  N13  1  0.345  0.159  0.769  1.0
[/CIF]
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The material described by CaN6 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom. In the third N site, N(3) is bonded in a linear geometry to one N(12) and one N(2) atom. In the fourth N site, N(4) is bonded in a linear geometry to one N(1) and one N(11) atom. In the fifth N site, N(5) is bonded in a linear geometry to one N(8) and one N(9) atom. In the sixth N site, N(6) is bonded in a linear geometry to one N(10) and one N(7) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom. is represented by the CIF card [CIF]
data_CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.018
_cell_length_b   6.497
_cell_length_c   6.323
_cell_angle_alpha   77.406
_cell_angle_beta   52.268
_cell_angle_gamma   50.326
_symmetry_Int_Tables_number   1
_cell_volume   192.277
_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  0.382  0.365  0.370  1.0
  Ca  Ca1  1  0.624  0.618  0.628  1.0
  N  N2  1  0.772  0.222  0.340  1.0
  N  N3  1  0.160  0.343  0.227  1.0
  N  N4  1  0.247  0.253  0.009  1.0
  N  N5  1  0.999  0.005  0.254  1.0
  N  N6  1  0.752  0.742  0.006  1.0
  N  N7  1  0.010  0.992  0.747  1.0
  N  N8  1  0.781  0.212  0.835  1.0
  N  N9  1  0.672  0.835  0.214  1.0
  N  N10  1  0.831  0.662  0.787  1.0
  N  N11  1  0.212  0.787  0.664  1.0
  N  N12  1  0.221  0.771  0.163  1.0
  N  N13  1  0.345  0.159  0.769  1.0
[/CIF]
.