data_KMoW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoW3
_chemical_formula_sum   'K1 Mo1 W3'
_cell_volume   116.41
_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  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.44  0.44  0.44  1.0
  W  W2  1  0.44  0.0  0.44  1.0
  W  W3  1  0.44  0.44  0.0  1.0
  W  W4  1  0.0  0.44  0.44  1.0

data_KMoW3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMoW3
_chemical_formula_sum   'K3 Mo3 W9'
_cell_volume   349.24
_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
  Mo  Mo1  3  0.0  0.0  0.44  1.0
  W  W2  9  0.04  0.52  0.96  1.0

K Mo W W W
K Mo W W W 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 0 1 o o o 1 4 o o o 1 2 o o o 1 3 o o o 
KW3Mo crystallizes in the trigonal R3m space group. K(1) is bonded to twelve equivalent W(1) atoms to form distorted KW12 cuboctahedra that share corners with twelve equivalent K(1)W12 cuboctahedra, faces with six equivalent K(1)W12 cuboctahedra, and faces with eight equivalent Mo(1)W6 octahedra. There are a spread of K(1)-W(1) bond distances ranging from 3.05-3.86 Å. W(1) is bonded in a 6-coordinate geometry to four equivalent K(1) and two equivalent Mo(1) atoms. There is one shorter (2.16 Å) and one longer (2.73 Å) W(1)-Mo(1) bond length. Mo(1) is bonded to six equivalent W(1) atoms to form MoW6 octahedra that share corners with six equivalent Mo(1)W6 octahedra and faces with eight equivalent K(1)W12 cuboctahedra. The corner-sharing octahedra are not tilted.