data_Ba2WO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   10.03
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   119.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2WO6
_chemical_formula_sum   'Ba8 W4 O24'
_cell_volume   637.31
_cell_formula_units_Z   4
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  0.73  0.54  0.55  1.0
  Ba  Ba1  1  0.0  0.51  0.46  1.0
  Ba  Ba2  1  0.5  0.49  0.62  1.0
  Ba  Ba3  1  0.23  0.52  0.71  1.0
  Ba  Ba4  1  0.97  0.95  0.28  1.0
  Ba  Ba5  1  0.7  0.1  0.37  1.0
  Ba  Ba6  1  0.26  0.08  0.89  1.0
  Ba  Ba7  1  0.53  0.93  0.8  1.0
  W  W8  1  0.52  0.91  0.54  1.0
  W  W9  1  0.25  0.13  0.62  1.0
  W  W10  1  0.71  0.12  0.63  1.0
  W  W11  1  0.98  0.9  0.55  1.0
  O  O12  1  0.67  0.19  0.04  1.0
  O  O13  1  0.94  0.83  0.95  1.0
  O  O14  1  0.56  0.84  0.13  1.0
  O  O15  1  0.29  0.2  0.22  1.0
  O  O16  1  0.68  0.4  0.62  1.0
  O  O17  1  0.41  0.64  0.7  1.0
  O  O18  1  0.55  0.63  0.55  1.0
  O  O19  1  0.82  0.39  0.47  1.0
  O  O20  1  0.87  0.06  0.17  1.0
  O  O21  1  0.6  0.96  0.26  1.0
  O  O22  1  0.36  0.97  1.0  1.0
  O  O23  1  0.63  0.07  0.91  1.0
  O  O24  1  0.22  0.34  0.47  1.0
  O  O25  1  0.95  0.71  0.55  1.0
  O  O26  1  0.01  0.69  0.7  1.0
  O  O27  1  0.29  0.32  0.62  1.0
  O  O28  1  0.16  0.69  0.5  1.0
  O  O29  1  0.88  0.33  0.59  1.0
  O  O30  1  0.08  0.35  0.67  1.0
  O  O31  1  0.35  0.7  0.58  1.0
  O  O32  1  0.9  0.09  0.65  1.0
  O  O33  1  0.63  0.96  0.73  1.0
  O  O34  1  0.33  0.94  0.52  1.0
  O  O35  1  0.6  0.07  0.44  1.0

data_Ba2WO6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.78
_cell_length_b   8.79
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2WO6
_chemical_formula_sum   'Ba8 W4 O24'
_cell_volume   637.31
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.62  0.51  1.0
  Ba  Ba1  2  0.16  0.8  0.07  1.0
  Ba  Ba2  2  0.2  0.28  0.08  1.0
  Ba  Ba3  2  0.35  0.46  0.52  1.0
  W  W4  2  0.1  0.46  0.88  1.0
  W  W5  2  0.46  0.55  0.1  1.0
  O  O6  2  0.1  0.05  0.83  1.0
  O  O7  2  0.12  0.58  0.33  1.0
  O  O8  2  0.14  0.47  0.69  1.0
  O  O9  2  0.17  0.91  0.96  1.0
  O  O10  2  0.18  0.38  0.37  1.0
  O  O11  2  0.19  0.17  0.94  1.0
  O  O12  2  0.22  0.62  0.68  1.0
  O  O13  2  0.23  0.5  0.31  1.0
  O  O14  2  0.27  0.56  0.07  1.0
  O  O15  2  0.37  0.35  0.06  1.0
  O  O16  2  0.46  0.13  0.19  1.0
  O  O17  2  0.46  0.53  0.39  1.0

Ba Ba Ba Ba Ba Ba Ba Ba W W W W O O O O O O O O O O O O O O O O O O O O O O O O
Ba2WO6 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(4), one O(7), one O(8), and two equivalent O(3) atoms. The Ba(1)-O(4) bond length is 1.94 Å. The Ba(1)-O(7) bond length is 2.51 Å. The Ba(1)-O(8) bond length is 2.39 Å. There is one shorter (1.59 Å) and one longer (1.70 Å) Ba(1)-O(3) bond length. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Ba(2), one O(4), one O(7), one O(8), and two equivalent O(9) atoms. The Ba(2)-Ba(2) bond length is 2.14 Å. The Ba(2)-O(4) bond length is 1.87 Å. The Ba(2)-O(7) bond length is 2.39 Å. The Ba(2)-O(8) bond length is 2.31 Å. There is one shorter (2.08 Å) and one longer (2.38 Å) Ba(2)-O(9) bond length. In the third Ba site, Ba(3) is bonded in a distorted single-bond geometry to one W(2), one O(1), one O(2), one O(5), and one O(9) atom. The Ba(3)-W(2) bond length is 2.51 Å. The Ba(3)-O(1) bond length is 2.98 Å. The Ba(3)-O(2) bond length is 3.22 Å. The Ba(3)-O(5) bond length is 1.44 Å. The Ba(3)-O(9) bond length is 3.23 Å. In the fourth Ba site, Ba(4) is bonded in a distorted L-shaped geometry to one O(1), one O(12), one O(2), and one O(6) atom. The Ba(4)-O(1) bond length is 3.11 Å. The Ba(4)-O(12) bond length is 1.26 Å. The Ba(4)-O(2) bond length is 2.98 Å. The Ba(4)-O(6) bond length is 1.68 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 3-coordinate geometry to one O(11) and two equivalent O(12) atoms. The W(1)-O(11) bond length is 1.50 Å. There is one shorter (1.66 Å) and one longer (2.08 Å) W(1)-O(12) bond length. In the second W site, W(2) is bonded in a 3-coordinate geometry to one Ba(3), one O(11), one O(7), one O(8), and one O(9) atom. The W(2)-O(11) bond length is 2.33 Å. The W(2)-O(7) bond length is 2.43 Å. The W(2)-O(8) bond length is 1.92 Å. The W(2)-O(9) bond length is 2.67 Å. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a 1-coordinate geometry to one W(1) and one W(2) atom. In the second O site, O(12) is bonded in a distorted single-bond geometry to one Ba(4) and two equivalent W(1) atoms. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one O(5), and one O(6) atom. The O(1)-O(5) bond length is 1.97 Å. The O(1)-O(6) bond length is 1.57 Å. In the fourth O site, O(2) is bonded in an L-shaped geometry to one Ba(3) and one Ba(4) atom. In the fifth O site, O(3) is bonded in a distorted L-shaped geometry to two equivalent Ba(1) atoms. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one O(10) atom. The O(4)-O(10) bond length is 1.13 Å. In the seventh O site, O(5) is bonded in a single-bond geometry to one Ba(3) and one O(1) atom. In the eighth O site, O(6) is bonded in a single-bond geometry to one Ba(4) and one O(1) atom. In the ninth O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one W(2), and one O(8) atom. The O(7)-O(8) bond length is 1.21 Å. In the tenth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one W(2), one O(7), and one O(9) atom. The O(8)-O(9) bond length is 1.94 Å. In the eleventh O site, O(9) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(2), one W(2), one O(10), and one O(8) atom. The O(9)-O(10) bond length is 1.32 Å. In the twelfth O site, O(10) is bonded in a 2-coordinate geometry to one O(4) and one O(9) atom.