data_CsK3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsK3Al
_chemical_formula_sum   'Cs1 K3 Al1'
_cell_volume   338.49
_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
  Cs  Cs0  1  0.48  0.48  0.48  1.0
  K  K1  1  0.0  0.48  0.0  1.0
  K  K2  1  0.0  0.0  0.48  1.0
  K  K3  1  0.48  0.0  0.0  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0

data_CsK3Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.86
_cell_length_b   9.86
_cell_length_c   12.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsK3Al
_chemical_formula_sum   'Cs3 K9 Al3'
_cell_volume   1015.46
_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
  Cs  Cs0  3  0.0  0.0  0.48  1.0
  K  K1  9  0.17  0.34  0.83  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0

Cs K K K Al
Cs K K K Al 0 4 o o o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
CsK3Al is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded to twelve equivalent K(1) atoms to form CsK12 cuboctahedra that share corners with twelve equivalent Cs(1)K12 cuboctahedra, faces with six equivalent Cs(1)K12 cuboctahedra, and faces with eight equivalent Al(1)K6 octahedra. There are a spread of Cs(1)-K(1) bond distances ranging from 4.78-5.08 Å. K(1) is bonded in a linear geometry to four equivalent Cs(1) and two equivalent Al(1) atoms. There is one shorter (3.38 Å) and one longer (3.59 Å) K(1)-Al(1) bond length. Al(1) is bonded to six equivalent K(1) atoms to form AlK6 octahedra that share corners with six equivalent Al(1)K6 octahedra and faces with eight equivalent Cs(1)K12 cuboctahedra. The corner-sharing octahedra are not tilted.