The material described by Ca3BCNBr2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent C(1), one Br(2), and three equivalent Br(1) atoms. In the second Ca site, Ca(2) is bonded to one C(1), two equivalent N(1), and three equivalent Br(2) atoms to form distorted edge-sharing CaCBr3N2 octahedra. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to two equivalent C(1), one N(1), one Br(2), and two equivalent Br(1) atoms. B(1) is bonded in a linear geometry to two equivalent Ca(1), one C(1), and one N(1) atom. C(1) is bonded to one Ca(2), two equivalent Ca(1), 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 Br(2)Ca5 trigonal bipyramids, corners with six equivalent Br(1)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent N(1)Ca3B tetrahedra, edges with two equivalent Br(1)Ca5 trigonal bipyramids, and edges with two equivalent Br(2)Ca5 trigonal bipyramids. N(1) is bonded to one Ca(3), two equivalent Ca(2), 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 Br(1)Ca5 trigonal bipyramids, corners with five equivalent Br(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, and  an edgeedge with one Br(2)Ca5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Ca(3) and three equivalent Ca(1) atoms to form distorted BrCa5 trigonal bipyramids that share corners with six equivalent C(1)Ca5B octahedra, corners with two equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Br(2)Ca5 trigonal bipyramid, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent Br(2)Ca5 trigonal bipyramids, and edges with four equivalent Br(1)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-62°. In the second Br site, Br(2) is bonded to one Ca(1), one Ca(3), and three equivalent Ca(2) atoms to form BrCa5 trigonal bipyramids that share corners with three equivalent C(1)Ca5B octahedra, corners with five equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Br(1)Ca5 trigonal bipyramid, corners with two equivalent Br(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra,  an edgeedge with one N(1)Ca3B tetrahedra, edges with two equivalent Br(1)Ca5 trigonal bipyramids, and edges with two equivalent Br(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 18-75°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3BCBr2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.924
_cell_length_b   11.439
_cell_length_c   14.547
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.934
_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  0.250  0.357  0.391  1.0
  Ca  Ca1  1  0.750  0.643  0.609  1.0
  Ca  Ca2  1  0.750  0.857  0.109  1.0
  Ca  Ca3  1  0.250  0.143  0.891  1.0
  Ca  Ca4  1  0.250  0.569  0.143  1.0
  Ca  Ca5  1  0.750  0.431  0.857  1.0
  Ca  Ca6  1  0.750  0.069  0.357  1.0
  Ca  Ca7  1  0.250  0.931  0.643  1.0
  Ca  Ca8  1  0.250  0.200  0.193  1.0
  Ca  Ca9  1  0.750  0.800  0.807  1.0
  Ca  Ca10  1  0.750  0.700  0.307  1.0
  Ca  Ca11  1  0.250  0.300  0.693  1.0
  B  B12  1  0.250  0.899  0.244  1.0
  B  B13  1  0.750  0.101  0.756  1.0
  B  B14  1  0.750  0.399  0.256  1.0
  B  B15  1  0.250  0.601  0.744  1.0
  C  C16  1  0.250  0.780  0.207  1.0
  C  C17  1  0.750  0.220  0.793  1.0
  C  C18  1  0.750  0.280  0.293  1.0
  C  C19  1  0.250  0.720  0.707  1.0
  Br  Br20  1  0.250  0.606  0.444  1.0
  Br  Br21  1  0.750  0.394  0.556  1.0
  Br  Br22  1  0.750  0.106  0.056  1.0
  Br  Br23  1  0.250  0.894  0.944  1.0
  Br  Br24  1  0.250  0.361  0.011  1.0
  Br  Br25  1  0.750  0.639  0.989  1.0
  Br  Br26  1  0.750  0.861  0.489  1.0
  Br  Br27  1  0.250  0.139  0.511  1.0
  N  N28  1  0.250  0.013  0.270  1.0
  N  N29  1  0.750  0.987  0.730  1.0
  N  N30  1  0.750  0.513  0.230  1.0
  N  N31  1  0.250  0.487  0.770  1.0
[/CIF]
.
The material described by Ca3BCNBr2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent C(1), one Br(2), and three equivalent Br(1) atoms. In the second Ca site, Ca(2) is bonded to one C(1), two equivalent N(1), and three equivalent Br(2) atoms to form distorted edge-sharing CaCBr3N2 octahedra. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to two equivalent C(1), one N(1), one Br(2), and two equivalent Br(1) atoms. B(1) is bonded in a linear geometry to two equivalent Ca(1), one C(1), and one N(1) atom. C(1) is bonded to one Ca(2), two equivalent Ca(1), 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 Br(2)Ca5 trigonal bipyramids, corners with six equivalent Br(1)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent N(1)Ca3B tetrahedra, edges with two equivalent Br(1)Ca5 trigonal bipyramids, and edges with two equivalent Br(2)Ca5 trigonal bipyramids. N(1) is bonded to one Ca(3), two equivalent Ca(2), 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 Br(1)Ca5 trigonal bipyramids, corners with five equivalent Br(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra, and  an edgeedge with one Br(2)Ca5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Ca(3) and three equivalent Ca(1) atoms to form distorted BrCa5 trigonal bipyramids that share corners with six equivalent C(1)Ca5B octahedra, corners with two equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Br(2)Ca5 trigonal bipyramid, edges with two equivalent C(1)Ca5B octahedra, edges with two equivalent Br(2)Ca5 trigonal bipyramids, and edges with four equivalent Br(1)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-62°. In the second Br site, Br(2) is bonded to one Ca(1), one Ca(3), and three equivalent Ca(2) atoms to form BrCa5 trigonal bipyramids that share corners with three equivalent C(1)Ca5B octahedra, corners with five equivalent N(1)Ca3B tetrahedra,  a cornercorner with one Br(1)Ca5 trigonal bipyramid, corners with two equivalent Br(2)Ca5 trigonal bipyramids, edges with two equivalent C(1)Ca5B octahedra,  an edgeedge with one N(1)Ca3B tetrahedra, edges with two equivalent Br(1)Ca5 trigonal bipyramids, and edges with two equivalent Br(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 18-75°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3BCBr2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.924
_cell_length_b   11.439
_cell_length_c   14.547
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.934
_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  0.250  0.357  0.391  1.0
  Ca  Ca1  1  0.750  0.643  0.609  1.0
  Ca  Ca2  1  0.750  0.857  0.109  1.0
  Ca  Ca3  1  0.250  0.143  0.891  1.0
  Ca  Ca4  1  0.250  0.569  0.143  1.0
  Ca  Ca5  1  0.750  0.431  0.857  1.0
  Ca  Ca6  1  0.750  0.069  0.357  1.0
  Ca  Ca7  1  0.250  0.931  0.643  1.0
  Ca  Ca8  1  0.250  0.200  0.193  1.0
  Ca  Ca9  1  0.750  0.800  0.807  1.0
  Ca  Ca10  1  0.750  0.700  0.307  1.0
  Ca  Ca11  1  0.250  0.300  0.693  1.0
  B  B12  1  0.250  0.899  0.244  1.0
  B  B13  1  0.750  0.101  0.756  1.0
  B  B14  1  0.750  0.399  0.256  1.0
  B  B15  1  0.250  0.601  0.744  1.0
  C  C16  1  0.250  0.780  0.207  1.0
  C  C17  1  0.750  0.220  0.793  1.0
  C  C18  1  0.750  0.280  0.293  1.0
  C  C19  1  0.250  0.720  0.707  1.0
  Br  Br20  1  0.250  0.606  0.444  1.0
  Br  Br21  1  0.750  0.394  0.556  1.0
  Br  Br22  1  0.750  0.106  0.056  1.0
  Br  Br23  1  0.250  0.894  0.944  1.0
  Br  Br24  1  0.250  0.361  0.011  1.0
  Br  Br25  1  0.750  0.639  0.989  1.0
  Br  Br26  1  0.750  0.861  0.489  1.0
  Br  Br27  1  0.250  0.139  0.511  1.0
  N  N28  1  0.250  0.013  0.270  1.0
  N  N29  1  0.750  0.987  0.730  1.0
  N  N30  1  0.750  0.513  0.230  1.0
  N  N31  1  0.250  0.487  0.770  1.0
[/CIF]
.