data_K2BaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaSb
_chemical_formula_sum   'K2 Ba1 Sb1'
_cell_volume   163.39
_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  0.51  0.51  0.51  1.0
  K  K2  1  0.17  0.17  0.17  1.0
  Ba  Ba0  1  0.34  0.34  0.34  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_K2BaSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2BaSb
_chemical_formula_sum   'K6 Ba3 Sb3'
_cell_volume   490.17
_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  0.49  1.0
  K  K1  3  0.0  0.0  0.83  1.0
  Ba  Ba2  3  0.0  0.0  0.66  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

K K Ba Sb
K2BaSb crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. The K(1)-Ba(1) bond length is 2.55 Å. In the second K site, K(2) is bonded in a distorted linear geometry to one Ba(1) and one Sb(1) atom. The K(2)-Ba(1) bond length is 2.55 Å. The K(2)-Sb(1) bond length is 2.55 Å. Ba(1) is bonded to one K(1), one K(2), and three equivalent Sb(1) atoms to form BaK2Sb3 trigonal bipyramids that share corners with six equivalent Ba(1)K2Sb3 trigonal bipyramids and  a cornercorner with one Sb(1)KBa3 trigonal pyramid. All Ba(1)-Sb(1) bond lengths are 3.54 Å. Sb(1) is bonded to one K(2) and three equivalent Ba(1) atoms to form distorted SbKBa3 trigonal pyramids that share  a cornercorner with one Ba(1)K2Sb3 trigonal bipyramid and corners with six equivalent Sb(1)KBa3 trigonal pyramids.