The material structure described by K5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to five equivalent Br(1) and one Cl(1) atom to form KBr5Cl octahedra that share  a cornercorner with one K(2)Br4Cl2 octahedra, corners with five equivalent K(1)Br5Cl octahedra, edges with three equivalent K(2)Br4Cl2 octahedra, and edges with nine equivalent K(1)Br5Cl octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second K site, K(2) is bonded to four equivalent Br(1) and two equivalent Cl(1) atoms to form KBr4Cl2 octahedra that share corners with two equivalent K(2)Br4Cl2 octahedra, corners with four equivalent K(1)Br5Cl octahedra, and edges with twelve equivalent K(1)Br5Cl octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Br(1) is bonded to one K(2) and five equivalent K(1) atoms to form BrK6 octahedra that share  a cornercorner with one Cl(1)K6 octahedra, corners with five equivalent Br(1)K6 octahedra, edges with three equivalent Cl(1)K6 octahedra, and edges with nine equivalent Br(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Cl(1) is bonded to two equivalent K(2) and four equivalent K(1) atoms to form ClK6 octahedra that share corners with two equivalent Cl(1)K6 octahedra, corners with four equivalent Br(1)K6 octahedra, and edges with twelve equivalent Br(1)K6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_K5Br4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.023
_cell_length_b   8.023
_cell_length_c   8.023
_cell_angle_alpha   99.648
_cell_angle_beta   99.648
_cell_angle_gamma   131.667
_symmetry_Int_Tables_number   1
_cell_volume   351.988
_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
  K  K0  1  0.597  0.207  0.805  1.0
  K  K1  1  0.403  0.793  0.195  1.0
  K  K2  1  0.793  0.597  0.390  1.0
  K  K3  1  0.000  0.000  0.000  1.0
  K  K4  1  0.207  0.403  0.610  1.0
  Br  Br5  1  0.901  0.300  0.201  1.0
  Br  Br6  1  0.300  0.099  0.399  1.0
  Br  Br7  1  0.700  0.901  0.601  1.0
  Br  Br8  1  0.099  0.700  0.799  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by K5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to five equivalent Br(1) and one Cl(1) atom to form KBr5Cl octahedra that share  a cornercorner with one K(2)Br4Cl2 octahedra, corners with five equivalent K(1)Br5Cl octahedra, edges with three equivalent K(2)Br4Cl2 octahedra, and edges with nine equivalent K(1)Br5Cl octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second K site, K(2) is bonded to four equivalent Br(1) and two equivalent Cl(1) atoms to form KBr4Cl2 octahedra that share corners with two equivalent K(2)Br4Cl2 octahedra, corners with four equivalent K(1)Br5Cl octahedra, and edges with twelve equivalent K(1)Br5Cl octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Br(1) is bonded to one K(2) and five equivalent K(1) atoms to form BrK6 octahedra that share  a cornercorner with one Cl(1)K6 octahedra, corners with five equivalent Br(1)K6 octahedra, edges with three equivalent Cl(1)K6 octahedra, and edges with nine equivalent Br(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Cl(1) is bonded to two equivalent K(2) and four equivalent K(1) atoms to form ClK6 octahedra that share corners with two equivalent Cl(1)K6 octahedra, corners with four equivalent Br(1)K6 octahedra, and edges with twelve equivalent Br(1)K6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_K5Br4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.023
_cell_length_b   8.023
_cell_length_c   8.023
_cell_angle_alpha   99.648
_cell_angle_beta   99.648
_cell_angle_gamma   131.667
_symmetry_Int_Tables_number   1
_cell_volume   351.988
_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
  K  K0  1  0.597  0.207  0.805  1.0
  K  K1  1  0.403  0.793  0.195  1.0
  K  K2  1  0.793  0.597  0.390  1.0
  K  K3  1  0.000  0.000  0.000  1.0
  K  K4  1  0.207  0.403  0.610  1.0
  Br  Br5  1  0.901  0.300  0.201  1.0
  Br  Br6  1  0.300  0.099  0.399  1.0
  Br  Br7  1  0.700  0.901  0.601  1.0
  Br  Br8  1  0.099  0.700  0.799  1.0
  Cl  Cl9  1  0.500  0.500  0.000  1.0
[/CIF]
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