The material structure described by Ca3BCNCl2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one C(1), two equivalent N(1), and three equivalent Cl(2) atoms to form distorted edge-sharing CaCN2Cl3 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent C(1), one N(1), one Cl(2), and two equivalent Cl(1) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent C(1), one Cl(2), and three equivalent Cl(1) atoms. B(1) is bonded in a linear geometry to two equivalent Ca(3), one C(1), and one N(1) atom. C(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one B(1) atom to form distorted CCa5B octahedra that share  a cornercorner with one N(1)Ca3B tetrahedra, corners with three equivalent Cl(2)Ca5 trigonal bipyramids, corners with six equivalent Cl(1)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent N(1)Ca3B tetrahedra, edges with two equivalent Cl(1)Ca5 trigonal bipyramids, and edges with two equivalent Cl(2)Ca5 trigonal bipyramids. N(1) is bonded to one Ca(2), two equivalent Ca(1), and one B(1) atom to form distorted NCa3B tetrahedra that share  a cornercorner with one C(1)Ca5B octahedra, corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent Cl(1)Ca5 trigonal bipyramids, corners with five equivalent Cl(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, and  an edgeedge with one Cl(2)Ca5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent C(1)Ca5B octahedra, corners with two equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Cl(2)Ca5 trigonal bipyramid, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent Cl(2)Ca5 trigonal bipyramids, and edges with four equivalent Cl(1)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-60°. In the second Cl site, Cl(2) is bonded to one Ca(2), one Ca(3), and three equivalent Ca(1) atoms to form ClCa5 trigonal bipyramids that share corners with three equivalent C(1)Ca5B octahedra, corners with five equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Cl(1)Ca5 trigonal bipyramid, corners with two equivalent Cl(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra,  an edgeedge with one N(1)Ca3B tetrahedra, edges with two equivalent Cl(1)Ca5 trigonal bipyramids, and edges with two equivalent Cl(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-75°. is represented by the CIF card [CIF]
data_Ca3BCNCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.851
_cell_length_b   11.236
_cell_length_c   13.903
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   601.628
_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  0.750  0.068  0.363  1.0
  Ca  Ca1  1  0.750  0.799  0.813  1.0
  Ca  Ca2  1  0.250  0.201  0.187  1.0
  Ca  Ca3  1  0.250  0.299  0.687  1.0
  Ca  Ca4  1  0.750  0.701  0.313  1.0
  Ca  Ca5  1  0.250  0.568  0.137  1.0
  Ca  Ca6  1  0.250  0.138  0.896  1.0
  Ca  Ca7  1  0.250  0.932  0.637  1.0
  Ca  Ca8  1  0.750  0.432  0.863  1.0
  Ca  Ca9  1  0.750  0.862  0.104  1.0
  Ca  Ca10  1  0.250  0.362  0.396  1.0
  Ca  Ca11  1  0.750  0.638  0.604  1.0
  B  B12  1  0.250  0.897  0.244  1.0
  B  B13  1  0.750  0.397  0.256  1.0
  B  B14  1  0.250  0.603  0.744  1.0
  B  B15  1  0.750  0.103  0.756  1.0
  C  C16  1  0.750  0.277  0.294  1.0
  C  C17  1  0.750  0.223  0.794  1.0
  C  C18  1  0.250  0.777  0.206  1.0
  C  C19  1  0.250  0.723  0.706  1.0
  N  N20  1  0.250  0.486  0.770  1.0
  N  N21  1  0.750  0.986  0.730  1.0
  N  N22  1  0.250  0.014  0.270  1.0
  N  N23  1  0.750  0.514  0.230  1.0
  Cl  Cl24  1  0.250  0.606  0.447  1.0
  Cl  Cl25  1  0.750  0.106  0.053  1.0
  Cl  Cl26  1  0.250  0.360  0.012  1.0
  Cl  Cl27  1  0.250  0.894  0.947  1.0
  Cl  Cl28  1  0.750  0.640  0.988  1.0
  Cl  Cl29  1  0.750  0.860  0.488  1.0
  Cl  Cl30  1  0.750  0.394  0.553  1.0
  Cl  Cl31  1  0.250  0.140  0.512  1.0
[/CIF]
.
The material structure described by Ca3BCNCl2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one C(1), two equivalent N(1), and three equivalent Cl(2) atoms to form distorted edge-sharing CaCN2Cl3 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent C(1), one N(1), one Cl(2), and two equivalent Cl(1) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent C(1), one Cl(2), and three equivalent Cl(1) atoms. B(1) is bonded in a linear geometry to two equivalent Ca(3), one C(1), and one N(1) atom. C(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one B(1) atom to form distorted CCa5B octahedra that share  a cornercorner with one N(1)Ca3B tetrahedra, corners with three equivalent Cl(2)Ca5 trigonal bipyramids, corners with six equivalent Cl(1)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent N(1)Ca3B tetrahedra, edges with two equivalent Cl(1)Ca5 trigonal bipyramids, and edges with two equivalent Cl(2)Ca5 trigonal bipyramids. N(1) is bonded to one Ca(2), two equivalent Ca(1), and one B(1) atom to form distorted NCa3B tetrahedra that share  a cornercorner with one C(1)Ca5B octahedra, corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent Cl(1)Ca5 trigonal bipyramids, corners with five equivalent Cl(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, and  an edgeedge with one Cl(2)Ca5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent C(1)Ca5B octahedra, corners with two equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Cl(2)Ca5 trigonal bipyramid, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent Cl(2)Ca5 trigonal bipyramids, and edges with four equivalent Cl(1)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-60°. In the second Cl site, Cl(2) is bonded to one Ca(2), one Ca(3), and three equivalent Ca(1) atoms to form ClCa5 trigonal bipyramids that share corners with three equivalent C(1)Ca5B octahedra, corners with five equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Cl(1)Ca5 trigonal bipyramid, corners with two equivalent Cl(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra,  an edgeedge with one N(1)Ca3B tetrahedra, edges with two equivalent Cl(1)Ca5 trigonal bipyramids, and edges with two equivalent Cl(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-75°. is represented by the CIF card [CIF]
data_Ca3BCNCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.851
_cell_length_b   11.236
_cell_length_c   13.903
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   601.628
_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  0.750  0.068  0.363  1.0
  Ca  Ca1  1  0.750  0.799  0.813  1.0
  Ca  Ca2  1  0.250  0.201  0.187  1.0
  Ca  Ca3  1  0.250  0.299  0.687  1.0
  Ca  Ca4  1  0.750  0.701  0.313  1.0
  Ca  Ca5  1  0.250  0.568  0.137  1.0
  Ca  Ca6  1  0.250  0.138  0.896  1.0
  Ca  Ca7  1  0.250  0.932  0.637  1.0
  Ca  Ca8  1  0.750  0.432  0.863  1.0
  Ca  Ca9  1  0.750  0.862  0.104  1.0
  Ca  Ca10  1  0.250  0.362  0.396  1.0
  Ca  Ca11  1  0.750  0.638  0.604  1.0
  B  B12  1  0.250  0.897  0.244  1.0
  B  B13  1  0.750  0.397  0.256  1.0
  B  B14  1  0.250  0.603  0.744  1.0
  B  B15  1  0.750  0.103  0.756  1.0
  C  C16  1  0.750  0.277  0.294  1.0
  C  C17  1  0.750  0.223  0.794  1.0
  C  C18  1  0.250  0.777  0.206  1.0
  C  C19  1  0.250  0.723  0.706  1.0
  N  N20  1  0.250  0.486  0.770  1.0
  N  N21  1  0.750  0.986  0.730  1.0
  N  N22  1  0.250  0.014  0.270  1.0
  N  N23  1  0.750  0.514  0.230  1.0
  Cl  Cl24  1  0.250  0.606  0.447  1.0
  Cl  Cl25  1  0.750  0.106  0.053  1.0
  Cl  Cl26  1  0.250  0.360  0.012  1.0
  Cl  Cl27  1  0.250  0.894  0.947  1.0
  Cl  Cl28  1  0.750  0.640  0.988  1.0
  Cl  Cl29  1  0.750  0.860  0.488  1.0
  Cl  Cl30  1  0.750  0.394  0.553  1.0
  Cl  Cl31  1  0.250  0.140  0.512  1.0
[/CIF]
.