The material structure described by K3B12H12Br crystallizes in the trigonal R-3m space group. K(1) is bonded in a 12-coordinate geometry to four equivalent H(1), six equivalent H(2), and two equivalent Br(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent K(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent K(1) and one B(2) atom. Br(1) is bonded to six equivalent K(1) atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_K3B12H12Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.956
_cell_length_c   6.956
_cell_angle_alpha   94.266
_cell_angle_beta   94.266
_cell_angle_gamma   94.266
_symmetry_Int_Tables_number   1
_cell_volume   333.657
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.000  0.500  0.500  1.0
  B  B3  1  0.763  0.937  0.937  1.0
  B  B4  1  0.937  0.937  0.763  1.0
  B  B5  1  0.937  0.763  0.937  1.0
  B  B6  1  0.063  0.237  0.063  1.0
  B  B7  1  0.237  0.063  0.063  1.0
  B  B8  1  0.063  0.063  0.237  1.0
  B  B9  1  0.841  0.123  0.123  1.0
  B  B10  1  0.123  0.123  0.841  1.0
  B  B11  1  0.123  0.841  0.123  1.0
  B  B12  1  0.877  0.159  0.877  1.0
  B  B13  1  0.159  0.877  0.877  1.0
  B  B14  1  0.877  0.877  0.159  1.0
  H  H15  1  0.405  0.108  0.108  1.0
  H  H16  1  0.108  0.108  0.405  1.0
  H  H17  1  0.108  0.405  0.108  1.0
  H  H18  1  0.892  0.595  0.892  1.0
  H  H19  1  0.595  0.892  0.892  1.0
  H  H20  1  0.892  0.892  0.595  1.0
  H  H21  1  0.729  0.212  0.212  1.0
  H  H22  1  0.212  0.212  0.729  1.0
  H  H23  1  0.212  0.729  0.212  1.0
  H  H24  1  0.788  0.271  0.788  1.0
  H  H25  1  0.271  0.788  0.788  1.0
  H  H26  1  0.788  0.788  0.271  1.0
  Br  Br27  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by K3B12H12Br crystallizes in the trigonal R-3m space group. K(1) is bonded in a 12-coordinate geometry to four equivalent H(1), six equivalent H(2), and two equivalent Br(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent K(1) and one B(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent K(1) and one B(2) atom. Br(1) is bonded to six equivalent K(1) atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_K3B12H12Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.956
_cell_length_c   6.956
_cell_angle_alpha   94.266
_cell_angle_beta   94.266
_cell_angle_gamma   94.266
_symmetry_Int_Tables_number   1
_cell_volume   333.657
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.000  0.500  0.500  1.0
  B  B3  1  0.763  0.937  0.937  1.0
  B  B4  1  0.937  0.937  0.763  1.0
  B  B5  1  0.937  0.763  0.937  1.0
  B  B6  1  0.063  0.237  0.063  1.0
  B  B7  1  0.237  0.063  0.063  1.0
  B  B8  1  0.063  0.063  0.237  1.0
  B  B9  1  0.841  0.123  0.123  1.0
  B  B10  1  0.123  0.123  0.841  1.0
  B  B11  1  0.123  0.841  0.123  1.0
  B  B12  1  0.877  0.159  0.877  1.0
  B  B13  1  0.159  0.877  0.877  1.0
  B  B14  1  0.877  0.877  0.159  1.0
  H  H15  1  0.405  0.108  0.108  1.0
  H  H16  1  0.108  0.108  0.405  1.0
  H  H17  1  0.108  0.405  0.108  1.0
  H  H18  1  0.892  0.595  0.892  1.0
  H  H19  1  0.595  0.892  0.892  1.0
  H  H20  1  0.892  0.892  0.595  1.0
  H  H21  1  0.729  0.212  0.212  1.0
  H  H22  1  0.212  0.212  0.729  1.0
  H  H23  1  0.212  0.729  0.212  1.0
  H  H24  1  0.788  0.271  0.788  1.0
  H  H25  1  0.271  0.788  0.788  1.0
  H  H26  1  0.788  0.788  0.271  1.0
  Br  Br27  1  0.500  0.500  0.500  1.0
[/CIF]
.