The material described by K5C4Br is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to five equivalent C(1) and one Br(1) atom to form KC5Br octahedra that share  a cornercorner with one K(2)C4Br2 octahedra; corners with five K(1,1)C5Br octahedra; edges with three equivalent K(2)C4Br2 octahedra; and edges with nine K(1,1)C5Br octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second K site, K(1) is bonded to five equivalent C(1) and one Br(1) atom to form KC5Br octahedra that share  a cornercorner with one K(2)C4Br2 octahedra; corners with five K(1,1)C5Br octahedra; edges with three equivalent K(2)C4Br2 octahedra; and edges with nine K(1,1)C5Br octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third K site, K(2) is bonded to four equivalent C(1) and two equivalent Br(1) atoms to form KC4Br2 octahedra that share corners with two equivalent K(2)C4Br2 octahedra; corners with four K(1,1)C5Br octahedra; and edges with twelve K(1,1)C5Br octahedra. The corner-sharing octahedral tilt angles range from 0-4°. C(1) is bonded to one K(2) and five K(1,1) atoms to form CK6 octahedra that share  a cornercorner with one Br(1)K6 octahedra, corners with five equivalent C(1)K6 octahedra, edges with three equivalent Br(1)K6 octahedra, and edges with nine equivalent C(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Br(1) is bonded to two equivalent K(2) and four K(1,1) atoms to form BrK6 octahedra that share corners with two equivalent Br(1)K6 octahedra, corners with four equivalent C(1)K6 octahedra, and edges with twelve equivalent C(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5C4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   7.695
_cell_length_c   7.695
_cell_angle_alpha   99.766
_cell_angle_beta   99.766
_cell_angle_gamma   131.358
_symmetry_Int_Tables_number   1
_cell_volume   311.686
_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  0.186  0.609  0.795  1.0
  K  K1  1  0.391  0.186  0.576  1.0
  K  K2  1  0.609  0.814  0.424  1.0
  K  K3  1  0.814  0.391  0.205  1.0
  K  K4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.696  0.103  0.799  1.0
  C  C6  1  0.897  0.696  0.593  1.0
  C  C7  1  0.103  0.304  0.407  1.0
  C  C8  1  0.304  0.897  0.201  1.0
  Br  Br9  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by K5C4Br is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to five equivalent C(1) and one Br(1) atom to form KC5Br octahedra that share  a cornercorner with one K(2)C4Br2 octahedra; corners with five K(1,1)C5Br octahedra; edges with three equivalent K(2)C4Br2 octahedra; and edges with nine K(1,1)C5Br octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second K site, K(1) is bonded to five equivalent C(1) and one Br(1) atom to form KC5Br octahedra that share  a cornercorner with one K(2)C4Br2 octahedra; corners with five K(1,1)C5Br octahedra; edges with three equivalent K(2)C4Br2 octahedra; and edges with nine K(1,1)C5Br octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third K site, K(2) is bonded to four equivalent C(1) and two equivalent Br(1) atoms to form KC4Br2 octahedra that share corners with two equivalent K(2)C4Br2 octahedra; corners with four K(1,1)C5Br octahedra; and edges with twelve K(1,1)C5Br octahedra. The corner-sharing octahedral tilt angles range from 0-4°. C(1) is bonded to one K(2) and five K(1,1) atoms to form CK6 octahedra that share  a cornercorner with one Br(1)K6 octahedra, corners with five equivalent C(1)K6 octahedra, edges with three equivalent Br(1)K6 octahedra, and edges with nine equivalent C(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Br(1) is bonded to two equivalent K(2) and four K(1,1) atoms to form BrK6 octahedra that share corners with two equivalent Br(1)K6 octahedra, corners with four equivalent C(1)K6 octahedra, and edges with twelve equivalent C(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K5C4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   7.695
_cell_length_c   7.695
_cell_angle_alpha   99.766
_cell_angle_beta   99.766
_cell_angle_gamma   131.358
_symmetry_Int_Tables_number   1
_cell_volume   311.686
_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  0.186  0.609  0.795  1.0
  K  K1  1  0.391  0.186  0.576  1.0
  K  K2  1  0.609  0.814  0.424  1.0
  K  K3  1  0.814  0.391  0.205  1.0
  K  K4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.696  0.103  0.799  1.0
  C  C6  1  0.897  0.696  0.593  1.0
  C  C7  1  0.103  0.304  0.407  1.0
  C  C8  1  0.304  0.897  0.201  1.0
  Br  Br9  1  0.500  0.500  0.000  1.0
[/CIF]
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