The material described by BaUTiO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(6), and three equivalent O(3) atoms. U(1) is bonded to one O(1), one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one U(1)O7 pentagonal bipyramid, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, edges with two equivalent U(1)O7 pentagonal bipyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one U(1) atom. In the second O site, O(2) is bonded to one Ba(1), one U(1), and two equivalent Ti(1) atoms to form distorted edge-sharing OBaUTi2 tetrahedra. In the third O site, O(3) is bonded in a single-bond geometry to three equivalent Ba(1) and one U(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent U(1), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent U(1), and one Ti(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. is represented by the CIF file [CIF]
data_BaUTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.652
_cell_length_b   6.623
_cell_length_c   10.300
_cell_angle_alpha   76.887
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   574.866
_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  0.234  0.465  0.342  1.0
  Ba  Ba1  1  0.766  0.535  0.658  1.0
  Ba  Ba2  1  0.734  0.535  0.158  1.0
  Ba  Ba3  1  0.266  0.465  0.842  1.0
  U  U4  1  0.518  0.977  0.322  1.0
  U  U5  1  0.982  0.977  0.822  1.0
  U  U6  1  0.482  0.023  0.678  1.0
  U  U7  1  0.018  0.023  0.178  1.0
  Ti  Ti8  1  0.151  0.885  0.550  1.0
  Ti  Ti9  1  0.651  0.115  0.950  1.0
  Ti  Ti10  1  0.849  0.115  0.450  1.0
  Ti  Ti11  1  0.349  0.885  0.050  1.0
  O  O12  1  0.010  0.266  0.764  1.0
  O  O13  1  0.562  0.928  0.113  1.0
  O  O14  1  0.045  0.311  0.127  1.0
  O  O15  1  0.545  0.689  0.373  1.0
  O  O16  1  0.286  0.918  0.224  1.0
  O  O17  1  0.990  0.734  0.236  1.0
  O  O18  1  0.150  0.004  0.988  1.0
  O  O19  1  0.650  0.996  0.512  1.0
  O  O20  1  0.214  0.918  0.724  1.0
  O  O21  1  0.062  0.072  0.387  1.0
  O  O22  1  0.850  0.996  0.012  1.0
  O  O23  1  0.938  0.928  0.613  1.0
  O  O24  1  0.659  0.377  0.946  1.0
  O  O25  1  0.955  0.689  0.873  1.0
  O  O26  1  0.841  0.377  0.446  1.0
  O  O27  1  0.341  0.623  0.054  1.0
  O  O28  1  0.159  0.623  0.554  1.0
  O  O29  1  0.350  0.004  0.488  1.0
  O  O30  1  0.714  0.082  0.776  1.0
  O  O31  1  0.455  0.311  0.627  1.0
  O  O32  1  0.438  0.072  0.887  1.0
  O  O33  1  0.786  0.082  0.276  1.0
  O  O34  1  0.510  0.734  0.736  1.0
  O  O35  1  0.490  0.266  0.264  1.0
[/CIF]
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The material described by BaUTiO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(6), and three equivalent O(3) atoms. U(1) is bonded to one O(1), one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Ti(1)O5 trigonal bipyramids,  an edgeedge with one U(1)O7 pentagonal bipyramid, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, edges with two equivalent U(1)O7 pentagonal bipyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one U(1) atom. In the second O site, O(2) is bonded to one Ba(1), one U(1), and two equivalent Ti(1) atoms to form distorted edge-sharing OBaUTi2 tetrahedra. In the third O site, O(3) is bonded in a single-bond geometry to three equivalent Ba(1) and one U(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent U(1), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent U(1), and one Ti(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. is represented by the CIF file [CIF]
data_BaUTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.652
_cell_length_b   6.623
_cell_length_c   10.300
_cell_angle_alpha   76.887
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   574.866
_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  0.234  0.465  0.342  1.0
  Ba  Ba1  1  0.766  0.535  0.658  1.0
  Ba  Ba2  1  0.734  0.535  0.158  1.0
  Ba  Ba3  1  0.266  0.465  0.842  1.0
  U  U4  1  0.518  0.977  0.322  1.0
  U  U5  1  0.982  0.977  0.822  1.0
  U  U6  1  0.482  0.023  0.678  1.0
  U  U7  1  0.018  0.023  0.178  1.0
  Ti  Ti8  1  0.151  0.885  0.550  1.0
  Ti  Ti9  1  0.651  0.115  0.950  1.0
  Ti  Ti10  1  0.849  0.115  0.450  1.0
  Ti  Ti11  1  0.349  0.885  0.050  1.0
  O  O12  1  0.010  0.266  0.764  1.0
  O  O13  1  0.562  0.928  0.113  1.0
  O  O14  1  0.045  0.311  0.127  1.0
  O  O15  1  0.545  0.689  0.373  1.0
  O  O16  1  0.286  0.918  0.224  1.0
  O  O17  1  0.990  0.734  0.236  1.0
  O  O18  1  0.150  0.004  0.988  1.0
  O  O19  1  0.650  0.996  0.512  1.0
  O  O20  1  0.214  0.918  0.724  1.0
  O  O21  1  0.062  0.072  0.387  1.0
  O  O22  1  0.850  0.996  0.012  1.0
  O  O23  1  0.938  0.928  0.613  1.0
  O  O24  1  0.659  0.377  0.946  1.0
  O  O25  1  0.955  0.689  0.873  1.0
  O  O26  1  0.841  0.377  0.446  1.0
  O  O27  1  0.341  0.623  0.054  1.0
  O  O28  1  0.159  0.623  0.554  1.0
  O  O29  1  0.350  0.004  0.488  1.0
  O  O30  1  0.714  0.082  0.776  1.0
  O  O31  1  0.455  0.311  0.627  1.0
  O  O32  1  0.438  0.072  0.887  1.0
  O  O33  1  0.786  0.082  0.276  1.0
  O  O34  1  0.510  0.734  0.736  1.0
  O  O35  1  0.490  0.266  0.264  1.0
[/CIF]
.