data_KTiW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiW4
_chemical_formula_sum   'K1 Ti1 W4'
_cell_volume   114.89
_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
  Ti  Ti1  1  0.93  0.93  0.93  1.0
  W  W2  1  0.89  0.89  0.83  1.0
  W  W3  1  0.89  0.83  0.89  1.0
  W  W4  1  0.83  0.89  0.89  1.0
  W  W5  1  0.83  0.83  0.83  1.0

data_KTiW4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTiW4
_chemical_formula_sum   'K3 Ti3 W12'
_cell_volume   344.67
_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
  Ti  Ti1  3  0.0  0.0  0.07  1.0
  W  W2  9  0.04  0.02  0.13  1.0
  W  W3  3  0.0  0.0  0.17  1.0

K Ti W W W W
K Ti W W W W 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KTiW4 crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent W(2) atoms. The K(1)-Ti(1) bond length is 0.95 Å. All K(1)-W(2) bond lengths are 3.83 Å. Ti(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent W(1) atoms. All Ti(1)-W(1) bond lengths are 0.84 Å. There are two inequivalent W sites. In the first W site, W(2) is bonded to three equivalent K(1) and three equivalent W(1) atoms to form distorted corner-sharing WK3W3 pentagonal pyramids. All W(2)-W(1) bond lengths are 0.56 Å. In the second W site, W(1) is bonded in a 2-coordinate geometry to one Ti(1), one W(2), and two equivalent W(1) atoms. Both W(1)-W(1) bond lengths are 0.32 Å.