The material structure described by Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. There are twelve inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(5) atom. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to one N(1), two equivalent N(5), and one H(1) atom. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to one N(2), one N(3), one N(4), and one H(1) atom. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one N(3), one N(5), and one N(6) atom. In the fifth Ca site, Ca(5) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(5) atoms. In the sixth Ca site, Ca(6) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(4) atoms. In the seventh Ca site, Ca(7) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(4) atoms. In the eighth Ca site, Ca(8) is bonded in a 3-coordinate geometry to one N(1), one N(4), and one N(6) atom. In the ninth Ca site, Ca(9) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. In the tenth Ca site, Ca(10) is bonded in a distorted T-shaped geometry to one N(6) and two equivalent N(4) atoms. In the eleventh Ca site, Ca(11) is bonded in a distorted T-shaped geometry to one N(6) and two equivalent N(5) atoms. In the twelfth Ca site, Ca(12) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(5) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), one Ca(9), two equivalent Ca(1), and two equivalent Ca(8) atoms to form edge-sharing NCa6 octahedra. In the second N site, N(2) is bonded to one Ca(12), one Ca(6), two equivalent Ca(1), and two equivalent Ca(3) atoms to form edge-sharing NCa6 octahedra. In the third N site, N(3) is bonded to one Ca(5), one Ca(7), two equivalent Ca(3), and two equivalent Ca(4) atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N(4) is bonded to one Ca(10), one Ca(3), one Ca(6), one Ca(7), one Ca(8), and one Ca(9) atom to form edge-sharing NCa6 octahedra. In the fifth N site, N(5) is bonded to one Ca(1), one Ca(11), one Ca(12), one Ca(2), one Ca(4), and one Ca(5) atom to form edge-sharing NCa6 octahedra. In the sixth N site, N(6) is bonded to one Ca(10), one Ca(11), two equivalent Ca(4), and two equivalent Ca(8) atoms to form edge-sharing NCa6 octahedra. H(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2) and two equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca16HN8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.296
_cell_length_b   10.358
_cell_length_c   14.711
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1111.839
_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  0.220  0.735  0.000  1.0
  Ca  Ca1  1  0.000  0.511  0.889  1.0
  Ca  Ca2  1  0.780  0.735  0.000  1.0
  Ca  Ca3  1  0.725  0.236  0.752  1.0
  Ca  Ca4  1  0.725  0.264  0.998  1.0
  Ca  Ca5  1  0.500  0.485  0.890  1.0
  Ca  Ca6  1  0.500  0.016  0.640  1.0
  Ca  Ca7  1  0.500  0.015  0.860  1.0
  Ca  Ca8  1  0.275  0.264  0.998  1.0
  Ca  Ca9  1  0.275  0.236  0.752  1.0
  Ca  Ca10  1  0.225  0.736  0.498  1.0
  Ca  Ca11  1  0.220  0.765  0.750  1.0
  Ca  Ca12  1  0.000  0.989  0.861  1.0
  Ca  Ca13  1  0.000  0.985  0.639  1.0
  Ca  Ca14  1  0.000  0.515  0.390  1.0
  Ca  Ca15  1  0.000  0.516  0.609  1.0
  Ca  Ca16  1  0.775  0.736  0.498  1.0
  Ca  Ca17  1  0.780  0.765  0.750  1.0
  Ca  Ca18  1  0.720  0.235  0.250  1.0
  Ca  Ca19  1  0.720  0.265  0.500  1.0
  Ca  Ca20  1  0.500  0.489  0.389  1.0
  Ca  Ca21  1  0.500  0.485  0.610  1.0
  Ca  Ca22  1  0.500  0.015  0.139  1.0
  Ca  Ca23  1  0.500  0.011  0.361  1.0
  Ca  Ca24  1  0.280  0.265  0.500  1.0
  Ca  Ca25  1  0.280  0.235  0.250  1.0
  Ca  Ca26  1  0.225  0.764  0.252  1.0
  Ca  Ca27  1  0.000  0.984  0.140  1.0
  Ca  Ca28  1  0.000  0.985  0.360  1.0
  Ca  Ca29  1  0.000  0.515  0.110  1.0
  Ca  Ca30  1  0.775  0.764  0.252  1.0
  Ca  Ca31  1  0.500  0.484  0.109  1.0
  H  H32  1  0.000  0.264  0.861  1.0
  H  H33  1  0.500  0.736  0.361  1.0
  N  N34  1  0.000  0.750  0.875  1.0
  N  N35  1  0.500  0.251  0.625  1.0
  N  N36  1  0.500  0.250  0.875  1.0
  N  N37  1  0.250  0.000  0.751  1.0
  N  N38  1  0.250  0.499  0.999  1.0
  N  N39  1  0.000  0.750  0.375  1.0
  N  N40  1  0.000  0.750  0.625  1.0
  N  N41  1  0.750  0.501  0.499  1.0
  N  N42  1  0.750  0.000  0.751  1.0
  N  N43  1  0.500  0.250  0.125  1.0
  N  N44  1  0.500  0.250  0.375  1.0
  N  N45  1  0.250  1.000  0.251  1.0
  N  N46  1  0.250  0.501  0.499  1.0
  N  N47  1  0.000  0.749  0.125  1.0
  N  N48  1  0.750  1.000  0.251  1.0
  N  N49  1  0.750  0.499  0.999  1.0
[/CIF]
.
The material structure described by Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. There are twelve inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(5) atom. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to one N(1), two equivalent N(5), and one H(1) atom. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to one N(2), one N(3), one N(4), and one H(1) atom. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one N(3), one N(5), and one N(6) atom. In the fifth Ca site, Ca(5) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(5) atoms. In the sixth Ca site, Ca(6) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(4) atoms. In the seventh Ca site, Ca(7) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(4) atoms. In the eighth Ca site, Ca(8) is bonded in a 3-coordinate geometry to one N(1), one N(4), and one N(6) atom. In the ninth Ca site, Ca(9) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. In the tenth Ca site, Ca(10) is bonded in a distorted T-shaped geometry to one N(6) and two equivalent N(4) atoms. In the eleventh Ca site, Ca(11) is bonded in a distorted T-shaped geometry to one N(6) and two equivalent N(5) atoms. In the twelfth Ca site, Ca(12) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(5) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), one Ca(9), two equivalent Ca(1), and two equivalent Ca(8) atoms to form edge-sharing NCa6 octahedra. In the second N site, N(2) is bonded to one Ca(12), one Ca(6), two equivalent Ca(1), and two equivalent Ca(3) atoms to form edge-sharing NCa6 octahedra. In the third N site, N(3) is bonded to one Ca(5), one Ca(7), two equivalent Ca(3), and two equivalent Ca(4) atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N(4) is bonded to one Ca(10), one Ca(3), one Ca(6), one Ca(7), one Ca(8), and one Ca(9) atom to form edge-sharing NCa6 octahedra. In the fifth N site, N(5) is bonded to one Ca(1), one Ca(11), one Ca(12), one Ca(2), one Ca(4), and one Ca(5) atom to form edge-sharing NCa6 octahedra. In the sixth N site, N(6) is bonded to one Ca(10), one Ca(11), two equivalent Ca(4), and two equivalent Ca(8) atoms to form edge-sharing NCa6 octahedra. H(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2) and two equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca16HN8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.296
_cell_length_b   10.358
_cell_length_c   14.711
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1111.839
_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  0.220  0.735  0.000  1.0
  Ca  Ca1  1  0.000  0.511  0.889  1.0
  Ca  Ca2  1  0.780  0.735  0.000  1.0
  Ca  Ca3  1  0.725  0.236  0.752  1.0
  Ca  Ca4  1  0.725  0.264  0.998  1.0
  Ca  Ca5  1  0.500  0.485  0.890  1.0
  Ca  Ca6  1  0.500  0.016  0.640  1.0
  Ca  Ca7  1  0.500  0.015  0.860  1.0
  Ca  Ca8  1  0.275  0.264  0.998  1.0
  Ca  Ca9  1  0.275  0.236  0.752  1.0
  Ca  Ca10  1  0.225  0.736  0.498  1.0
  Ca  Ca11  1  0.220  0.765  0.750  1.0
  Ca  Ca12  1  0.000  0.989  0.861  1.0
  Ca  Ca13  1  0.000  0.985  0.639  1.0
  Ca  Ca14  1  0.000  0.515  0.390  1.0
  Ca  Ca15  1  0.000  0.516  0.609  1.0
  Ca  Ca16  1  0.775  0.736  0.498  1.0
  Ca  Ca17  1  0.780  0.765  0.750  1.0
  Ca  Ca18  1  0.720  0.235  0.250  1.0
  Ca  Ca19  1  0.720  0.265  0.500  1.0
  Ca  Ca20  1  0.500  0.489  0.389  1.0
  Ca  Ca21  1  0.500  0.485  0.610  1.0
  Ca  Ca22  1  0.500  0.015  0.139  1.0
  Ca  Ca23  1  0.500  0.011  0.361  1.0
  Ca  Ca24  1  0.280  0.265  0.500  1.0
  Ca  Ca25  1  0.280  0.235  0.250  1.0
  Ca  Ca26  1  0.225  0.764  0.252  1.0
  Ca  Ca27  1  0.000  0.984  0.140  1.0
  Ca  Ca28  1  0.000  0.985  0.360  1.0
  Ca  Ca29  1  0.000  0.515  0.110  1.0
  Ca  Ca30  1  0.775  0.764  0.252  1.0
  Ca  Ca31  1  0.500  0.484  0.109  1.0
  H  H32  1  0.000  0.264  0.861  1.0
  H  H33  1  0.500  0.736  0.361  1.0
  N  N34  1  0.000  0.750  0.875  1.0
  N  N35  1  0.500  0.251  0.625  1.0
  N  N36  1  0.500  0.250  0.875  1.0
  N  N37  1  0.250  0.000  0.751  1.0
  N  N38  1  0.250  0.499  0.999  1.0
  N  N39  1  0.000  0.750  0.375  1.0
  N  N40  1  0.000  0.750  0.625  1.0
  N  N41  1  0.750  0.501  0.499  1.0
  N  N42  1  0.750  0.000  0.751  1.0
  N  N43  1  0.500  0.250  0.125  1.0
  N  N44  1  0.500  0.250  0.375  1.0
  N  N45  1  0.250  1.000  0.251  1.0
  N  N46  1  0.250  0.501  0.499  1.0
  N  N47  1  0.000  0.749  0.125  1.0
  N  N48  1  0.750  1.000  0.251  1.0
  N  N49  1  0.750  0.499  0.999  1.0
[/CIF]
.