The compound described by KBS2 crystallizes in the trigonal R-3c space group. K(1) is bonded to two equivalent S(1) and five equivalent S(2) atoms to form a mixture of distorted corner, edge, and face-sharing KS7 pentagonal bipyramids. B(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent B(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to five equivalent K(1) and one B(1) atom. is represented by the CIF card [CIF]
data_KBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.453
_cell_length_b   9.453
_cell_length_c   9.453
_cell_angle_alpha   111.412
_cell_angle_beta   111.412
_cell_angle_gamma   111.412
_symmetry_Int_Tables_number   1
_cell_volume   598.955
_cell_formula_units_Z   6
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  0.250  0.702  0.798  1.0
  K  K1  1  0.798  0.250  0.702  1.0
  K  K2  1  0.702  0.798  0.250  1.0
  K  K3  1  0.750  0.298  0.202  1.0
  K  K4  1  0.202  0.750  0.298  1.0
  K  K5  1  0.298  0.202  0.750  1.0
  B  B6  1  0.250  0.365  0.135  1.0
  B  B7  1  0.135  0.250  0.365  1.0
  B  B8  1  0.365  0.135  0.250  1.0
  B  B9  1  0.750  0.635  0.865  1.0
  B  B10  1  0.865  0.750  0.635  1.0
  B  B11  1  0.635  0.865  0.750  1.0
  S  S12  1  0.869  0.631  0.750  1.0
  S  S13  1  0.631  0.750  0.869  1.0
  S  S14  1  0.750  0.869  0.631  1.0
  S  S15  1  0.131  0.369  0.250  1.0
  S  S16  1  0.369  0.250  0.131  1.0
  S  S17  1  0.250  0.131  0.369  1.0
  S  S18  1  0.522  0.978  0.750  1.0
  S  S19  1  0.978  0.750  0.522  1.0
  S  S20  1  0.750  0.522  0.978  1.0
  S  S21  1  0.478  0.022  0.250  1.0
  S  S22  1  0.022  0.250  0.478  1.0
  S  S23  1  0.250  0.478  0.022  1.0
[/CIF]
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The compound described by KBS2 crystallizes in the trigonal R-3c space group. K(1) is bonded to two equivalent S(1) and five equivalent S(2) atoms to form a mixture of distorted corner, edge, and face-sharing KS7 pentagonal bipyramids. B(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent B(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to five equivalent K(1) and one B(1) atom. is represented by the CIF card [CIF]
data_KBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.453
_cell_length_b   9.453
_cell_length_c   9.453
_cell_angle_alpha   111.412
_cell_angle_beta   111.412
_cell_angle_gamma   111.412
_symmetry_Int_Tables_number   1
_cell_volume   598.955
_cell_formula_units_Z   6
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  0.250  0.702  0.798  1.0
  K  K1  1  0.798  0.250  0.702  1.0
  K  K2  1  0.702  0.798  0.250  1.0
  K  K3  1  0.750  0.298  0.202  1.0
  K  K4  1  0.202  0.750  0.298  1.0
  K  K5  1  0.298  0.202  0.750  1.0
  B  B6  1  0.250  0.365  0.135  1.0
  B  B7  1  0.135  0.250  0.365  1.0
  B  B8  1  0.365  0.135  0.250  1.0
  B  B9  1  0.750  0.635  0.865  1.0
  B  B10  1  0.865  0.750  0.635  1.0
  B  B11  1  0.635  0.865  0.750  1.0
  S  S12  1  0.869  0.631  0.750  1.0
  S  S13  1  0.631  0.750  0.869  1.0
  S  S14  1  0.750  0.869  0.631  1.0
  S  S15  1  0.131  0.369  0.250  1.0
  S  S16  1  0.369  0.250  0.131  1.0
  S  S17  1  0.250  0.131  0.369  1.0
  S  S18  1  0.522  0.978  0.750  1.0
  S  S19  1  0.978  0.750  0.522  1.0
  S  S20  1  0.750  0.522  0.978  1.0
  S  S21  1  0.478  0.022  0.250  1.0
  S  S22  1  0.022  0.250  0.478  1.0
  S  S23  1  0.250  0.478  0.022  1.0
[/CIF]
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