data_YBiW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiW3
_chemical_formula_sum   'Y1 Bi1 W3'
_cell_volume   120.76
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.47  0.47  0.47  1.0
  W  W2  1  0.0  0.47  0.0  1.0
  W  W3  1  0.0  0.0  0.47  1.0
  W  W4  1  0.47  0.0  0.0  1.0

data_YBiW3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YBiW3
_chemical_formula_sum   'Y3 Bi3 W9'
_cell_volume   362.29
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.47  1.0
  W  W2  9  0.18  0.35  0.82  1.0

Y Bi W W W
Y Bi 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 + + 
YW3Bi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to six equivalent W(1) atoms to form YW6 octahedra that share corners with six equivalent Y(1)W6 octahedra and faces with eight equivalent Bi(1)W12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.33 Å) and three longer (2.61 Å) Y(1)-W(1) bond lengths. W(1) is bonded in a distorted linear geometry to two equivalent Y(1) and four equivalent Bi(1) atoms. There are a spread of W(1)-Bi(1) bond distances ranging from 3.30-3.69 Å. Bi(1) is bonded to twelve equivalent W(1) atoms to form BiW12 cuboctahedra that share corners with twelve equivalent Bi(1)W12 cuboctahedra, faces with six equivalent Bi(1)W12 cuboctahedra, and faces with eight equivalent Y(1)W6 octahedra.