data_KLiMoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiMoW
_chemical_formula_sum   'K1 Li1 Mo1 W1'
_cell_volume   72.18
_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  0.3  0.3  0.3  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.96  0.96  0.96  1.0
  W  W3  1  0.65  0.65  0.65  1.0

data_KLiMoW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiMoW
_chemical_formula_sum   'K3 Li3 Mo3 W3'
_cell_volume   216.53
_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  0.7  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.04  1.0
  W  W3  3  0.0  0.0  0.35  1.0

K Li Mo W
K Li Mo W 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - - 1 3 o - - 1 3 - o - 1 3 - - o 2 3 + o o 2 3 o + o 2 3 o o + 
KLiWMo crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), four equivalent W(1), and three equivalent Mo(1) atoms. There are three shorter (2.72 Å) and one longer (3.49 Å) K(1)-Li(1) bond length. There are three shorter (2.70 Å) and one longer (3.98 Å) K(1)-W(1) bond length. All K(1)-Mo(1) bond lengths are 2.70 Å. Li(1) is bonded in a single-bond geometry to four equivalent K(1), three equivalent W(1), and one Mo(1) atom. All Li(1)-W(1) bond lengths are 2.70 Å. The Li(1)-Mo(1) bond length is 0.49 Å. W(1) is bonded in a 11-coordinate geometry to four equivalent K(1), three equivalent Li(1), and four equivalent Mo(1) atoms. There are three shorter (2.72 Å) and one longer (3.49 Å) W(1)-Mo(1) bond length. Mo(1) is bonded in a single-bond geometry to three equivalent K(1), one Li(1), and four equivalent W(1) atoms.