The crystal structure described by Ca4N4S crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(3), two equivalent Ca(4), and one S(1) atom to form distorted NCa4S trigonal bipyramids that share  a cornercorner with one N(2)Ca5S octahedra,  a cornercorner with one N(3)Ca5S octahedra, corners with four equivalent N(4)Ca5 square pyramids,  an edgeedge with one N(2)Ca5S octahedra,  an edgeedge with one N(3)Ca5S octahedra, edges with two equivalent N(4)Ca5 square pyramids, and edges with two equivalent N(1)Ca4S trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-63°. In the second N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one S(1) atom to form distorted NCa5S octahedra that share corners with three equivalent N(3)Ca5S octahedra, corners with four equivalent N(4)Ca5 square pyramids,  a cornercorner with one N(1)Ca4S trigonal bipyramid, edges with two equivalent N(2)Ca5S octahedra,  an edgeedge with one N(1)Ca4S trigonal bipyramid, and faces with two equivalent N(3)Ca5S octahedra. The corner-sharing octahedral tilt angles range from 27-58°. In the third N site, N(3) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one S(1) atom to form distorted NCa5S octahedra that share corners with three equivalent N(2)Ca5S octahedra, corners with four equivalent N(4)Ca5 square pyramids,  a cornercorner with one N(1)Ca4S trigonal bipyramid, edges with two equivalent N(3)Ca5S octahedra,  an edgeedge with one N(1)Ca4S trigonal bipyramid, and faces with two equivalent N(2)Ca5S octahedra. The corner-sharing octahedral tilt angles range from 27-58°. In the fourth N site, N(4) is bonded to one Ca(1), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa5 square pyramids that share corners with four equivalent N(2)Ca5S octahedra, corners with four equivalent N(3)Ca5S octahedra, corners with four equivalent N(1)Ca4S trigonal bipyramids, edges with two equivalent N(4)Ca5 square pyramids, and edges with two equivalent N(1)Ca4S trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-70°. S(1) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. is represented by the CIF file [CIF]
data_Ca4SN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.227
_cell_length_b   6.207
_cell_length_c   8.635
_cell_angle_alpha   83.247
_cell_angle_beta   69.696
_cell_angle_gamma   73.428
_symmetry_Int_Tables_number   1
_cell_volume   299.949
_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  0.822  0.601  0.158  1.0
  Ca  Ca1  1  0.178  0.399  0.842  1.0
  Ca  Ca2  1  0.695  0.195  0.001  1.0
  Ca  Ca3  1  0.305  0.805  0.999  1.0
  Ca  Ca4  1  0.712  0.490  0.579  1.0
  Ca  Ca5  1  0.288  0.510  0.421  1.0
  Ca  Ca6  1  0.234  0.988  0.573  1.0
  Ca  Ca7  1  0.766  0.012  0.427  1.0
  S  S8  1  0.814  0.787  0.802  1.0
  S  S9  1  0.186  0.213  0.198  1.0
  N  N10  1  0.942  0.756  0.607  1.0
  N  N11  1  0.058  0.244  0.393  1.0
  N  N12  1  0.007  0.822  0.882  1.0
  N  N13  1  0.993  0.178  0.118  1.0
  N  N14  1  0.736  0.553  0.882  1.0
  N  N15  1  0.264  0.447  0.118  1.0
  N  N16  1  0.562  0.742  0.397  1.0
  N  N17  1  0.438  0.258  0.603  1.0
[/CIF]
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The crystal structure described by Ca4N4S crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(3), two equivalent Ca(4), and one S(1) atom to form distorted NCa4S trigonal bipyramids that share  a cornercorner with one N(2)Ca5S octahedra,  a cornercorner with one N(3)Ca5S octahedra, corners with four equivalent N(4)Ca5 square pyramids,  an edgeedge with one N(2)Ca5S octahedra,  an edgeedge with one N(3)Ca5S octahedra, edges with two equivalent N(4)Ca5 square pyramids, and edges with two equivalent N(1)Ca4S trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-63°. In the second N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one S(1) atom to form distorted NCa5S octahedra that share corners with three equivalent N(3)Ca5S octahedra, corners with four equivalent N(4)Ca5 square pyramids,  a cornercorner with one N(1)Ca4S trigonal bipyramid, edges with two equivalent N(2)Ca5S octahedra,  an edgeedge with one N(1)Ca4S trigonal bipyramid, and faces with two equivalent N(3)Ca5S octahedra. The corner-sharing octahedral tilt angles range from 27-58°. In the third N site, N(3) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one S(1) atom to form distorted NCa5S octahedra that share corners with three equivalent N(2)Ca5S octahedra, corners with four equivalent N(4)Ca5 square pyramids,  a cornercorner with one N(1)Ca4S trigonal bipyramid, edges with two equivalent N(3)Ca5S octahedra,  an edgeedge with one N(1)Ca4S trigonal bipyramid, and faces with two equivalent N(2)Ca5S octahedra. The corner-sharing octahedral tilt angles range from 27-58°. In the fourth N site, N(4) is bonded to one Ca(1), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa5 square pyramids that share corners with four equivalent N(2)Ca5S octahedra, corners with four equivalent N(3)Ca5S octahedra, corners with four equivalent N(1)Ca4S trigonal bipyramids, edges with two equivalent N(4)Ca5 square pyramids, and edges with two equivalent N(1)Ca4S trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-70°. S(1) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. is represented by the CIF file [CIF]
data_Ca4SN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.227
_cell_length_b   6.207
_cell_length_c   8.635
_cell_angle_alpha   83.247
_cell_angle_beta   69.696
_cell_angle_gamma   73.428
_symmetry_Int_Tables_number   1
_cell_volume   299.949
_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  0.822  0.601  0.158  1.0
  Ca  Ca1  1  0.178  0.399  0.842  1.0
  Ca  Ca2  1  0.695  0.195  0.001  1.0
  Ca  Ca3  1  0.305  0.805  0.999  1.0
  Ca  Ca4  1  0.712  0.490  0.579  1.0
  Ca  Ca5  1  0.288  0.510  0.421  1.0
  Ca  Ca6  1  0.234  0.988  0.573  1.0
  Ca  Ca7  1  0.766  0.012  0.427  1.0
  S  S8  1  0.814  0.787  0.802  1.0
  S  S9  1  0.186  0.213  0.198  1.0
  N  N10  1  0.942  0.756  0.607  1.0
  N  N11  1  0.058  0.244  0.393  1.0
  N  N12  1  0.007  0.822  0.882  1.0
  N  N13  1  0.993  0.178  0.118  1.0
  N  N14  1  0.736  0.553  0.882  1.0
  N  N15  1  0.264  0.447  0.118  1.0
  N  N16  1  0.562  0.742  0.397  1.0
  N  N17  1  0.438  0.258  0.603  1.0
[/CIF]
.