data_KBSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBSb4
_chemical_formula_sum   'K1 B1 Sb4'
_cell_volume   179.58
_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  K1  1  0.24  0.24  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.33  0.33  0.63  1.0
  Sb  Sb3  1  0.33  0.63  0.33  1.0
  Sb  Sb4  1  0.63  0.33  0.33  1.0
  Sb  Sb5  1  0.63  0.63  0.63  1.0

data_KBSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   15.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBSb4
_chemical_formula_sum   'K3 B3 Sb12'
_cell_volume   538.74
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.76  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  9  0.1  0.2  0.57  1.0
  Sb  Sb3  3  0.0  0.0  0.37  1.0

K B Sb Sb Sb Sb
KBSb4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 9-coordinate geometry to three equivalent Sb(2) and six equivalent Sb(1) atoms. All K(1)-Sb(2) bond lengths are 3.75 Å. There are three shorter (3.13 Å) and three longer (3.40 Å) K(1)-Sb(1) bond lengths. B(1) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. All B(1)-Sb(1) bond lengths are 2.97 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Sb(1) atoms. All Sb(2)-Sb(1) bond lengths are 3.25 Å. In the second Sb site, Sb(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one B(1), one Sb(2), and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 1.88 Å.