data_KBaW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaW3
_chemical_formula_sum   'K1 Ba1 W3'
_cell_volume   119.74
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.46  0.46  0.46  1.0
  W  W2  1  0.0  0.46  0.0  1.0
  W  W3  1  0.0  0.0  0.46  1.0
  W  W4  1  0.46  0.0  0.0  1.0

data_KBaW3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaW3
_chemical_formula_sum   'K3 Ba3 W9'
_cell_volume   359.22
_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  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.46  1.0
  W  W2  9  0.18  0.36  0.82  1.0

K Ba W W W
K Ba W W W 0 4 - o o 0 4 o o o 0 2 o - o 0 2 o o o 0 3 o o - 0 3 o o o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 4 o o o 1 4 o o + 1 4 o + o 1 4 o + + 
KBaW3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. K(1) is bonded to six equivalent W(1) atoms to form KW6 octahedra that share corners with six equivalent K(1)W6 octahedra and faces with eight equivalent Ba(1)W12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.29 Å) and three longer (2.64 Å) K(1)-W(1) bond lengths. Ba(1) is bonded to twelve equivalent W(1) atoms to form BaW12 cuboctahedra that share corners with twelve equivalent Ba(1)W12 cuboctahedra, faces with six equivalent Ba(1)W12 cuboctahedra, and faces with eight equivalent K(1)W6 octahedra. There are a spread of Ba(1)-W(1) bond distances ranging from 3.24-3.73 Å. W(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and four equivalent Ba(1) atoms.