The crystal structure described by K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent B(2), and two equivalent H(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one K(2), one B(4), and one H(4) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one H(1) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one K(1) and one H(4) atom. In the fourth B site, B(4) is bonded in a distorted L-shaped geometry to one B(1), one H(4), and one Br(1) atom. There are two inequivalent H sites. In the first H site, H(4) is bonded in a 4-coordinate geometry to one B(1), one B(4), and two equivalent B(3) atoms. In the second H site, H(1) is bonded in an L-shaped geometry to one K(2) and two equivalent B(2) atoms. Br(1) is bonded in a linear geometry to two equivalent B(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3B12H12Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.740
_cell_length_b   8.740
_cell_length_c   8.424
_cell_angle_alpha   88.748
_cell_angle_beta   88.748
_cell_angle_gamma   120.822
_symmetry_Int_Tables_number   1
_cell_volume   552.058
_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  0.000  0.500  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  B  B3  1  0.180  0.180  0.391  1.0
  B  B4  1  0.915  0.794  0.436  1.0
  B  B5  1  0.794  0.915  0.436  1.0
  B  B6  1  0.820  0.820  0.609  1.0
  B  B7  1  0.085  0.206  0.564  1.0
  B  B8  1  0.206  0.085  0.564  1.0
  B  B9  1  0.941  0.137  0.403  1.0
  B  B10  1  0.137  0.941  0.403  1.0
  B  B11  1  0.838  0.838  0.796  1.0
  B  B12  1  0.059  0.863  0.597  1.0
  B  B13  1  0.863  0.059  0.597  1.0
  B  B14  1  0.162  0.162  0.204  1.0
  H  H15  1  0.186  0.186  0.677  1.0
  H  H16  1  0.833  0.490  0.091  1.0
  H  H17  1  0.490  0.833  0.091  1.0
  H  H18  1  0.814  0.814  0.323  1.0
  H  H19  1  0.167  0.510  0.909  1.0
  H  H20  1  0.510  0.167  0.909  1.0
  H  H21  1  0.847  0.411  0.092  1.0
  H  H22  1  0.411  0.847  0.092  1.0
  H  H23  1  0.021  0.021  0.335  1.0
  H  H24  1  0.153  0.589  0.908  1.0
  H  H25  1  0.589  0.153  0.908  1.0
  H  H26  1  0.979  0.979  0.665  1.0
  Br  Br27  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent B(2), and two equivalent H(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one K(2), one B(4), and one H(4) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one H(1) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one K(1) and one H(4) atom. In the fourth B site, B(4) is bonded in a distorted L-shaped geometry to one B(1), one H(4), and one Br(1) atom. There are two inequivalent H sites. In the first H site, H(4) is bonded in a 4-coordinate geometry to one B(1), one B(4), and two equivalent B(3) atoms. In the second H site, H(1) is bonded in an L-shaped geometry to one K(2) and two equivalent B(2) atoms. Br(1) is bonded in a linear geometry to two equivalent B(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3B12H12Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.740
_cell_length_b   8.740
_cell_length_c   8.424
_cell_angle_alpha   88.748
_cell_angle_beta   88.748
_cell_angle_gamma   120.822
_symmetry_Int_Tables_number   1
_cell_volume   552.058
_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  0.000  0.500  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  B  B3  1  0.180  0.180  0.391  1.0
  B  B4  1  0.915  0.794  0.436  1.0
  B  B5  1  0.794  0.915  0.436  1.0
  B  B6  1  0.820  0.820  0.609  1.0
  B  B7  1  0.085  0.206  0.564  1.0
  B  B8  1  0.206  0.085  0.564  1.0
  B  B9  1  0.941  0.137  0.403  1.0
  B  B10  1  0.137  0.941  0.403  1.0
  B  B11  1  0.838  0.838  0.796  1.0
  B  B12  1  0.059  0.863  0.597  1.0
  B  B13  1  0.863  0.059  0.597  1.0
  B  B14  1  0.162  0.162  0.204  1.0
  H  H15  1  0.186  0.186  0.677  1.0
  H  H16  1  0.833  0.490  0.091  1.0
  H  H17  1  0.490  0.833  0.091  1.0
  H  H18  1  0.814  0.814  0.323  1.0
  H  H19  1  0.167  0.510  0.909  1.0
  H  H20  1  0.510  0.167  0.909  1.0
  H  H21  1  0.847  0.411  0.092  1.0
  H  H22  1  0.411  0.847  0.092  1.0
  H  H23  1  0.021  0.021  0.335  1.0
  H  H24  1  0.153  0.589  0.908  1.0
  H  H25  1  0.589  0.153  0.908  1.0
  H  H26  1  0.979  0.979  0.665  1.0
  Br  Br27  1  0.000  0.000  0.000  1.0
[/CIF]
.