data_BaMo3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo3W
_chemical_formula_sum   'Ba1 Mo3 W1'
_cell_volume   121.31
_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
  Ba  Ba3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.48  0.0  0.48  1.0
  Mo  Mo1  1  0.48  0.48  0.0  1.0
  Mo  Mo2  1  0.0  0.48  0.48  1.0
  W  W4  1  0.48  0.48  0.48  1.0

data_BaMo3W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMo3W
_chemical_formula_sum   'Ba3 Mo9 W3'
_cell_volume   363.94
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  9  0.02  0.51  0.98  1.0
  W  W2  3  0.0  0.0  0.48  1.0

Ba Mo Mo Mo W
Ba Mo Mo Mo W 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o - o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 
BaWMo3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent Mo(1) atoms to form BaMo12 cuboctahedra that share corners with twelve equivalent Ba(1)Mo12 cuboctahedra, faces with six equivalent Ba(1)Mo12 cuboctahedra, and faces with eight equivalent W(1)Mo6 octahedra. There are a spread of Ba(1)-Mo(1) bond distances ranging from 3.33-3.67 Å. W(1) is bonded to six equivalent Mo(1) atoms to form WMo6 octahedra that share corners with six equivalent W(1)Mo6 octahedra and faces with eight equivalent Ba(1)Mo12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.35 Å) and three longer (2.60 Å) W(1)-Mo(1) bond lengths. Mo(1) is bonded to four equivalent Ba(1) and two equivalent W(1) atoms to form a mixture of distorted corner, edge, and face-sharing MoBa4W2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°.