The structure described by Ca6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent N(1) and three equivalent Cl(1) atoms to form distorted CaN3Cl3 octahedra that share corners with three equivalent Ca(3)Br3N3 octahedra, corners with three equivalent Ca(1)N3Cl3 octahedra, edges with three equivalent Ca(3)Br3N3 octahedra, and edges with nine equivalent Ca(1)N3Cl3 octahedra. The corner-sharing octahedra are not tilted. In the second Ca site, Ca(2) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the third Ca site, Ca(3) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form distorted CaBr3N3 octahedra that share corners with three equivalent Ca(2)Br3N3 octahedra, corners with three equivalent Ca(1)N3Cl3 octahedra, edges with three equivalent Ca(2)Br3N3 octahedra, edges with three equivalent Ca(1)N3Cl3 octahedra, and edges with six equivalent Ca(3)Br3N3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ca(1) and three equivalent Ca(3) atoms to form NCa6 octahedra that share corners with three equivalent Cl(1)Ca6 octahedra, edges with three equivalent Cl(1)Ca6 octahedra, and edges with six equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N site, N(2) is bonded to six equivalent Ca(2) atoms to form edge-sharing NCa6 octahedra. Br(1) is bonded in a 6-coordinate geometry to three equivalent Ca(2) and three equivalent Ca(3) atoms. Cl(1) is bonded to six equivalent Ca(1) atoms to form distorted ClCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent Cl(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 15°. is represented by the CIF card [CIF]
data_Ca6Br2N3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.701
_cell_length_b   3.701
_cell_length_c   20.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.319
_cell_formula_units_Z   1
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  0.667  0.333  0.103  1.0
  Ca  Ca1  1  0.333  0.667  0.441  1.0
  Ca  Ca2  1  0.000  0.000  0.778  1.0
  Ca  Ca3  1  0.000  0.000  0.222  1.0
  Ca  Ca4  1  0.667  0.333  0.559  1.0
  Ca  Ca5  1  0.333  0.667  0.897  1.0
  Br  Br6  1  0.667  0.333  0.332  1.0
  Br  Br7  1  0.333  0.667  0.668  1.0
  N  N8  1  0.333  0.667  0.163  1.0
  N  N9  1  0.000  0.000  0.500  1.0
  N  N10  1  0.667  0.333  0.837  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Ca6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent N(1) and three equivalent Cl(1) atoms to form distorted CaN3Cl3 octahedra that share corners with three equivalent Ca(3)Br3N3 octahedra, corners with three equivalent Ca(1)N3Cl3 octahedra, edges with three equivalent Ca(3)Br3N3 octahedra, and edges with nine equivalent Ca(1)N3Cl3 octahedra. The corner-sharing octahedra are not tilted. In the second Ca site, Ca(2) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the third Ca site, Ca(3) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form distorted CaBr3N3 octahedra that share corners with three equivalent Ca(2)Br3N3 octahedra, corners with three equivalent Ca(1)N3Cl3 octahedra, edges with three equivalent Ca(2)Br3N3 octahedra, edges with three equivalent Ca(1)N3Cl3 octahedra, and edges with six equivalent Ca(3)Br3N3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ca(1) and three equivalent Ca(3) atoms to form NCa6 octahedra that share corners with three equivalent Cl(1)Ca6 octahedra, edges with three equivalent Cl(1)Ca6 octahedra, and edges with six equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N site, N(2) is bonded to six equivalent Ca(2) atoms to form edge-sharing NCa6 octahedra. Br(1) is bonded in a 6-coordinate geometry to three equivalent Ca(2) and three equivalent Ca(3) atoms. Cl(1) is bonded to six equivalent Ca(1) atoms to form distorted ClCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra, edges with six equivalent N(1)Ca6 octahedra, and edges with six equivalent Cl(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 15°. is represented by the CIF card [CIF]
data_Ca6Br2N3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.701
_cell_length_b   3.701
_cell_length_c   20.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   243.319
_cell_formula_units_Z   1
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  0.667  0.333  0.103  1.0
  Ca  Ca1  1  0.333  0.667  0.441  1.0
  Ca  Ca2  1  0.000  0.000  0.778  1.0
  Ca  Ca3  1  0.000  0.000  0.222  1.0
  Ca  Ca4  1  0.667  0.333  0.559  1.0
  Ca  Ca5  1  0.333  0.667  0.897  1.0
  Br  Br6  1  0.667  0.333  0.332  1.0
  Br  Br7  1  0.333  0.667  0.668  1.0
  N  N8  1  0.333  0.667  0.163  1.0
  N  N9  1  0.000  0.000  0.500  1.0
  N  N10  1  0.667  0.333  0.837  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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