The material described by CaP6(N3H)4 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded to two equivalent N(4) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with twelve equivalent P(1)N4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one N(4), and two equivalent N(2) atoms to form PN4 tetrahedra that share corners with three equivalent Ca(1)N6 octahedra,  a cornercorner with one P(2)N4 tetrahedra, and corners with three equivalent P(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-66°. In the second P site, P(2) is bonded to two equivalent N(1) and two equivalent N(3) atoms to form corner-sharing PN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent P(1) atoms. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one P(1), one P(2), and one H(1) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to two equivalent P(2) atoms. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent P(1) atoms. H(1) is bonded in a single-bond geometry to one N(1) atom. is represented by the CIF file [CIF]
data_CaP6(HN3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.951
_cell_length_b   5.019
_cell_length_c   22.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.555
_symmetry_Int_Tables_number   1
_cell_volume   485.636
_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  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.841  0.672  0.406  1.0
  P  P3  1  0.831  0.672  0.594  1.0
  P  P4  1  0.331  0.672  0.906  1.0
  P  P5  1  0.341  0.672  0.094  1.0
  P  P6  1  0.159  0.328  0.594  1.0
  P  P7  1  0.169  0.328  0.406  1.0
  P  P8  1  0.669  0.328  0.094  1.0
  P  P9  1  0.659  0.328  0.906  1.0
  P  P10  1  0.920  0.000  0.286  1.0
  P  P11  1  0.080  0.000  0.714  1.0
  P  P12  1  0.580  0.000  0.786  1.0
  P  P13  1  0.420  0.000  0.214  1.0
  H  H14  1  0.280  0.499  0.308  1.0
  H  H15  1  0.219  0.499  0.692  1.0
  H  H16  1  0.719  0.499  0.808  1.0
  H  H17  1  0.780  0.499  0.192  1.0
  H  H18  1  0.720  0.501  0.692  1.0
  H  H19  1  0.781  0.501  0.308  1.0
  H  H20  1  0.281  0.501  0.192  1.0
  H  H21  1  0.220  0.501  0.808  1.0
  N  N22  1  0.139  0.299  0.330  1.0
  N  N23  1  0.160  0.299  0.670  1.0
  N  N24  1  0.660  0.299  0.830  1.0
  N  N25  1  0.639  0.299  0.170  1.0
  N  N26  1  0.861  0.701  0.670  1.0
  N  N27  1  0.840  0.701  0.330  1.0
  N  N28  1  0.340  0.701  0.170  1.0
  N  N29  1  0.361  0.701  0.830  1.0
  N  N30  1  0.117  0.607  0.427  1.0
  N  N31  1  0.490  0.607  0.573  1.0
  N  N32  1  0.990  0.607  0.927  1.0
  N  N33  1  0.617  0.607  0.073  1.0
  N  N34  1  0.883  0.393  0.573  1.0
  N  N35  1  0.510  0.393  0.427  1.0
  N  N36  1  0.010  0.393  0.073  1.0
  N  N37  1  0.383  0.393  0.927  1.0
  N  N38  1  0.598  0.000  0.273  1.0
  N  N39  1  0.402  0.000  0.727  1.0
  N  N40  1  0.902  0.000  0.773  1.0
  N  N41  1  0.098  0.000  0.227  1.0
  N  N42  1  0.904  0.000  0.430  1.0
  N  N43  1  0.096  0.000  0.570  1.0
  N  N44  1  0.596  0.000  0.930  1.0
  N  N45  1  0.404  0.000  0.070  1.0
[/CIF]
.
The material described by CaP6(N3H)4 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded to two equivalent N(4) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with twelve equivalent P(1)N4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one N(1), one N(4), and two equivalent N(2) atoms to form PN4 tetrahedra that share corners with three equivalent Ca(1)N6 octahedra,  a cornercorner with one P(2)N4 tetrahedra, and corners with three equivalent P(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-66°. In the second P site, P(2) is bonded to two equivalent N(1) and two equivalent N(3) atoms to form corner-sharing PN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent P(1) atoms. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one P(1), one P(2), and one H(1) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to two equivalent P(2) atoms. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent P(1) atoms. H(1) is bonded in a single-bond geometry to one N(1) atom. is represented by the CIF file [CIF]
data_CaP6(HN3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.951
_cell_length_b   5.019
_cell_length_c   22.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.555
_symmetry_Int_Tables_number   1
_cell_volume   485.636
_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  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.841  0.672  0.406  1.0
  P  P3  1  0.831  0.672  0.594  1.0
  P  P4  1  0.331  0.672  0.906  1.0
  P  P5  1  0.341  0.672  0.094  1.0
  P  P6  1  0.159  0.328  0.594  1.0
  P  P7  1  0.169  0.328  0.406  1.0
  P  P8  1  0.669  0.328  0.094  1.0
  P  P9  1  0.659  0.328  0.906  1.0
  P  P10  1  0.920  0.000  0.286  1.0
  P  P11  1  0.080  0.000  0.714  1.0
  P  P12  1  0.580  0.000  0.786  1.0
  P  P13  1  0.420  0.000  0.214  1.0
  H  H14  1  0.280  0.499  0.308  1.0
  H  H15  1  0.219  0.499  0.692  1.0
  H  H16  1  0.719  0.499  0.808  1.0
  H  H17  1  0.780  0.499  0.192  1.0
  H  H18  1  0.720  0.501  0.692  1.0
  H  H19  1  0.781  0.501  0.308  1.0
  H  H20  1  0.281  0.501  0.192  1.0
  H  H21  1  0.220  0.501  0.808  1.0
  N  N22  1  0.139  0.299  0.330  1.0
  N  N23  1  0.160  0.299  0.670  1.0
  N  N24  1  0.660  0.299  0.830  1.0
  N  N25  1  0.639  0.299  0.170  1.0
  N  N26  1  0.861  0.701  0.670  1.0
  N  N27  1  0.840  0.701  0.330  1.0
  N  N28  1  0.340  0.701  0.170  1.0
  N  N29  1  0.361  0.701  0.830  1.0
  N  N30  1  0.117  0.607  0.427  1.0
  N  N31  1  0.490  0.607  0.573  1.0
  N  N32  1  0.990  0.607  0.927  1.0
  N  N33  1  0.617  0.607  0.073  1.0
  N  N34  1  0.883  0.393  0.573  1.0
  N  N35  1  0.510  0.393  0.427  1.0
  N  N36  1  0.010  0.393  0.073  1.0
  N  N37  1  0.383  0.393  0.927  1.0
  N  N38  1  0.598  0.000  0.273  1.0
  N  N39  1  0.402  0.000  0.727  1.0
  N  N40  1  0.902  0.000  0.773  1.0
  N  N41  1  0.098  0.000  0.227  1.0
  N  N42  1  0.904  0.000  0.430  1.0
  N  N43  1  0.096  0.000  0.570  1.0
  N  N44  1  0.596  0.000  0.930  1.0
  N  N45  1  0.404  0.000  0.070  1.0
[/CIF]
.