The material structure described by Ba4Nb2WO12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nb(2)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent W(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent W(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Nb site, Nb(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. W(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form WO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one W(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), two equivalent Ba(3), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(4), and one W(1) atom. is represented by the CIF file [CIF]
data_Ba4Nb2WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.123
_cell_length_b   10.123
_cell_length_c   10.123
_cell_angle_alpha   33.722
_cell_angle_beta   33.722
_cell_angle_gamma   33.722
_symmetry_Int_Tables_number   1
_cell_volume   284.851
_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  0.289  0.289  0.289  1.0
  Ba  Ba1  1  0.712  0.712  0.712  1.0
  Ba  Ba2  1  0.135  0.135  0.135  1.0
  Ba  Ba3  1  0.865  0.865  0.865  1.0
  Nb  Nb4  1  0.001  0.001  0.001  1.0
  Nb  Nb5  1  0.424  0.424  0.424  1.0
  W  W6  1  0.580  0.580  0.580  1.0
  O  O7  1  0.297  0.789  0.789  1.0
  O  O8  1  0.789  0.789  0.297  1.0
  O  O9  1  0.789  0.297  0.789  1.0
  O  O10  1  0.713  0.202  0.202  1.0
  O  O11  1  0.202  0.202  0.713  1.0
  O  O12  1  0.202  0.713  0.202  1.0
  O  O13  1  0.126  0.618  0.618  1.0
  O  O14  1  0.618  0.618  0.126  1.0
  O  O15  1  0.618  0.126  0.618  1.0
  O  O16  1  0.865  0.389  0.389  1.0
  O  O17  1  0.389  0.389  0.865  1.0
  O  O18  1  0.389  0.865  0.389  1.0
[/CIF]
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The material structure described by Ba4Nb2WO12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nb(2)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent W(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with three equivalent W(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Nb site, Nb(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. W(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form WO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one W(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), two equivalent Ba(3), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(4), and one W(1) atom. is represented by the CIF file [CIF]
data_Ba4Nb2WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.123
_cell_length_b   10.123
_cell_length_c   10.123
_cell_angle_alpha   33.722
_cell_angle_beta   33.722
_cell_angle_gamma   33.722
_symmetry_Int_Tables_number   1
_cell_volume   284.851
_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  0.289  0.289  0.289  1.0
  Ba  Ba1  1  0.712  0.712  0.712  1.0
  Ba  Ba2  1  0.135  0.135  0.135  1.0
  Ba  Ba3  1  0.865  0.865  0.865  1.0
  Nb  Nb4  1  0.001  0.001  0.001  1.0
  Nb  Nb5  1  0.424  0.424  0.424  1.0
  W  W6  1  0.580  0.580  0.580  1.0
  O  O7  1  0.297  0.789  0.789  1.0
  O  O8  1  0.789  0.789  0.297  1.0
  O  O9  1  0.789  0.297  0.789  1.0
  O  O10  1  0.713  0.202  0.202  1.0
  O  O11  1  0.202  0.202  0.713  1.0
  O  O12  1  0.202  0.713  0.202  1.0
  O  O13  1  0.126  0.618  0.618  1.0
  O  O14  1  0.618  0.618  0.126  1.0
  O  O15  1  0.618  0.126  0.618  1.0
  O  O16  1  0.865  0.389  0.389  1.0
  O  O17  1  0.389  0.389  0.865  1.0
  O  O18  1  0.389  0.865  0.389  1.0
[/CIF]
.