data_Ba2VW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VW
_chemical_formula_sum   'Ba2 V1 W1'
_cell_volume   105.0
_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  Ba0  1  0.54  0.54  0.32  1.0
  Ba  Ba1  1  0.54  0.54  0.8  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.56  1.0

data_Ba2VW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2VW
_chemical_formula_sum   'Ba4 V2 W2'
_cell_volume   210.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ba0  2  0.04  0.5  0.32  1.0
  Ba  Ba1  2  0.04  0.5  0.8  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  W  W3  2  0.0  0.0  0.56  1.0

Ba Ba V W
Ba Ba V W 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
Ba2VW crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent V(1), and four equivalent W(1) atoms. All Ba(1)-Ba(1) bond lengths are 3.07 Å. There are a spread of Ba(1)-V(1) bond distances ranging from 4.09-4.25 Å. There are a spread of Ba(1)-W(1) bond distances ranging from 3.35-3.55 Å. In the second Ba site, Ba(2) is bonded to four equivalent Ba(2), four equivalent V(1), and four equivalent W(1) atoms to form distorted BaBa4V4W4 cuboctahedra that share corners with four equivalent Ba(2)Ba4V4W4 cuboctahedra, edges with eight equivalent W(1)Ba8W4 cuboctahedra, faces with four equivalent W(1)Ba8W4 cuboctahedra, and faces with eight equivalent Ba(2)Ba4V4W4 cuboctahedra. All Ba(2)-Ba(2) bond lengths are 3.07 Å. There are a spread of Ba(2)-V(1) bond distances ranging from 2.99-3.21 Å. There are a spread of Ba(2)-W(1) bond distances ranging from 3.35-3.55 Å. V(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent Ba(2), and four equivalent V(1) atoms. All V(1)-V(1) bond lengths are 3.07 Å. W(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent W(1) atoms to form WBa8W4 cuboctahedra that share corners with four equivalent W(1)Ba8W4 cuboctahedra, edges with eight equivalent Ba(2)Ba4V4W4 cuboctahedra, faces with four equivalent Ba(2)Ba4V4W4 cuboctahedra, and faces with eight equivalent W(1)Ba8W4 cuboctahedra. All W(1)-W(1) bond lengths are 3.07 Å.