data_Ba2ScUO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScUO6
_chemical_formula_sum   'Ba2 Sc1 U1 O6'
_cell_volume   157.44
_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  0.43  0.43  0.43  1.0
  Ba  Ba1  1  0.14  0.14  0.14  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  U  U3  1  0.29  0.29  0.29  1.0
  O  O4  1  0.44  0.29  0.29  1.0
  O  O5  1  0.13  0.29  0.29  1.0
  O  O6  1  0.29  0.44  0.29  1.0
  O  O7  1  0.29  0.13  0.29  1.0
  O  O8  1  0.29  0.29  0.44  1.0
  O  O9  1  0.29  0.29  0.13  1.0

data_Ba2ScUO6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   14.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2ScUO6
_chemical_formula_sum   'Ba6 Sc3 U3 O18'
_cell_volume   472.33
_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  0.57  1.0
  Ba  Ba1  3  0.0  0.0  0.86  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  U  U3  3  0.0  0.0  0.71  1.0
  O  O4  9  0.05  0.1  0.66  1.0
  O  O5  9  0.1  0.05  0.77  1.0

Ba Ba Sc U O O O O O O
Ba Ba Sc U O O O O O O 0 8 o o o 0 4 o o o 0 6 o o o 1 7 o o o 1 9 o o o 1 5 o o o 1 2 o o o 3 7 o o o 3 5 o o o 3 9 o o o 3 8 o o o 3 6 o o o 3 4 o o o 4 8 o o o 4 6 o o o 5 7 o o o 5 9 o o o 6 8 o o o 7 9 o o o 
Ba2ScUO6 is Ullmanite-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. All Ba(1)-O(1) bond lengths are 1.46 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent O(2) atoms. The Ba(2)-Sc(1) bond length is 2.12 Å. All Ba(2)-O(2) bond lengths are 1.46 Å. U(1) is bonded in a hexagonal planar geometry to three equivalent O(1) and three equivalent O(2) atoms. All U(1)-O(1) bond lengths are 0.95 Å. All U(1)-O(2) bond lengths are 0.95 Å. Sc(1) is bonded in a trigonal pyramidal geometry to one Ba(2) and three equivalent O(1) atoms. All Sc(1)-O(1) bond lengths are 2.95 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1), one U(1), and one Sc(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(2) and one U(1) atom.