The material described by Ba3Sc3In(CuO4)3 crystallizes in the orthorhombic I222 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sc(1)O6 octahedra, faces with two equivalent Sc(2)O6 octahedra, faces with two equivalent Sc(3)O6 octahedra, and faces with two equivalent In(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cu(1), one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the third Sc site, Sc(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are three inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. In the second Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(5) atoms. In the third Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), one O(3), one O(4), one O(5), and one O(6) atom. In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form InO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(3), one Cu(1), one Cu(2), and one In(1) atom. In the second O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(2), and one In(1) atom. In the third O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(1), and one Sc(3) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(1), one Cu(1), and one In(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(2), one Sc(3), and one Cu(1) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(1), one Sc(2), one Cu(1), and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba3Sc3In(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.528
_cell_length_b   9.563
_cell_length_c   9.563
_cell_angle_alpha   101.232
_cell_angle_beta   116.481
_cell_angle_gamma   63.519
_symmetry_Int_Tables_number   1
_cell_volume   624.749
_cell_formula_units_Z   2
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  0.502  0.000  0.000  1.0
  Ba  Ba1  1  0.998  0.000  0.000  1.0
  Ba  Ba2  1  0.278  0.501  0.057  1.0
  Ba  Ba3  1  0.722  0.499  0.943  1.0
  Ba  Ba4  1  0.222  0.057  0.501  1.0
  Ba  Ba5  1  0.778  0.943  0.499  1.0
  Sc  Sc6  1  0.250  0.240  0.240  1.0
  Sc  Sc7  1  0.250  0.760  0.760  1.0
  Sc  Sc8  1  0.993  0.757  0.243  1.0
  Sc  Sc9  1  0.507  0.243  0.757  1.0
  Sc  Sc10  1  0.490  0.760  0.240  1.0
  Sc  Sc11  1  0.010  0.240  0.760  1.0
  In  In12  1  0.750  0.242  0.242  1.0
  In  In13  1  0.750  0.758  0.758  1.0
  Cu  Cu14  1  0.108  0.497  0.709  1.0
  Cu  Cu15  1  0.896  0.503  0.291  1.0
  Cu  Cu16  1  0.392  0.709  0.497  1.0
  Cu  Cu17  1  0.604  0.291  0.503  1.0
  Cu  Cu18  1  0.750  0.500  0.500  1.0
  Cu  Cu19  1  0.250  0.500  0.500  1.0
  O  O20  1  0.881  0.992  0.257  1.0
  O  O21  1  0.616  0.008  0.743  1.0
  O  O22  1  0.123  0.254  1.000  1.0
  O  O23  1  0.378  0.746  0.000  1.0
  O  O24  1  0.884  0.743  0.008  1.0
  O  O25  1  0.619  0.257  0.992  1.0
  O  O26  1  0.377  1.000  0.254  1.0
  O  O27  1  0.122  0.000  0.746  1.0
  O  O28  1  0.008  0.732  0.739  1.0
  O  O29  1  0.001  0.268  0.261  1.0
  O  O30  1  0.492  0.739  0.732  1.0
  O  O31  1  0.499  0.261  0.268  1.0
  O  O32  1  0.739  0.262  0.736  1.0
  O  O33  1  0.264  0.738  0.264  1.0
  O  O34  1  0.236  0.264  0.738  1.0
  O  O35  1  0.761  0.736  0.262  1.0
  O  O36  1  0.347  0.500  0.730  1.0
  O  O37  1  0.117  0.500  0.270  1.0
  O  O38  1  0.611  0.730  0.498  1.0
  O  O39  1  0.843  0.270  0.502  1.0
  O  O40  1  0.657  0.502  0.270  1.0
  O  O41  1  0.889  0.498  0.730  1.0
  O  O42  1  0.383  0.270  0.500  1.0
  O  O43  1  0.153  0.730  0.500  1.0
[/CIF]
.
The material described by Ba3Sc3In(CuO4)3 crystallizes in the orthorhombic I222 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sc(1)O6 octahedra, faces with two equivalent Sc(2)O6 octahedra, faces with two equivalent Sc(3)O6 octahedra, and faces with two equivalent In(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cu(1), one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the third Sc site, Sc(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are three inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. In the second Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(5) atoms. In the third Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), one O(3), one O(4), one O(5), and one O(6) atom. In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form InO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(3), one Cu(1), one Cu(2), and one In(1) atom. In the second O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(2), and one In(1) atom. In the third O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(1), and one Sc(3) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(1), one Cu(1), and one In(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(2), one Sc(3), and one Cu(1) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(1), one Sc(2), one Cu(1), and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba3Sc3In(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.528
_cell_length_b   9.563
_cell_length_c   9.563
_cell_angle_alpha   101.232
_cell_angle_beta   116.481
_cell_angle_gamma   63.519
_symmetry_Int_Tables_number   1
_cell_volume   624.749
_cell_formula_units_Z   2
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  0.502  0.000  0.000  1.0
  Ba  Ba1  1  0.998  0.000  0.000  1.0
  Ba  Ba2  1  0.278  0.501  0.057  1.0
  Ba  Ba3  1  0.722  0.499  0.943  1.0
  Ba  Ba4  1  0.222  0.057  0.501  1.0
  Ba  Ba5  1  0.778  0.943  0.499  1.0
  Sc  Sc6  1  0.250  0.240  0.240  1.0
  Sc  Sc7  1  0.250  0.760  0.760  1.0
  Sc  Sc8  1  0.993  0.757  0.243  1.0
  Sc  Sc9  1  0.507  0.243  0.757  1.0
  Sc  Sc10  1  0.490  0.760  0.240  1.0
  Sc  Sc11  1  0.010  0.240  0.760  1.0
  In  In12  1  0.750  0.242  0.242  1.0
  In  In13  1  0.750  0.758  0.758  1.0
  Cu  Cu14  1  0.108  0.497  0.709  1.0
  Cu  Cu15  1  0.896  0.503  0.291  1.0
  Cu  Cu16  1  0.392  0.709  0.497  1.0
  Cu  Cu17  1  0.604  0.291  0.503  1.0
  Cu  Cu18  1  0.750  0.500  0.500  1.0
  Cu  Cu19  1  0.250  0.500  0.500  1.0
  O  O20  1  0.881  0.992  0.257  1.0
  O  O21  1  0.616  0.008  0.743  1.0
  O  O22  1  0.123  0.254  1.000  1.0
  O  O23  1  0.378  0.746  0.000  1.0
  O  O24  1  0.884  0.743  0.008  1.0
  O  O25  1  0.619  0.257  0.992  1.0
  O  O26  1  0.377  1.000  0.254  1.0
  O  O27  1  0.122  0.000  0.746  1.0
  O  O28  1  0.008  0.732  0.739  1.0
  O  O29  1  0.001  0.268  0.261  1.0
  O  O30  1  0.492  0.739  0.732  1.0
  O  O31  1  0.499  0.261  0.268  1.0
  O  O32  1  0.739  0.262  0.736  1.0
  O  O33  1  0.264  0.738  0.264  1.0
  O  O34  1  0.236  0.264  0.738  1.0
  O  O35  1  0.761  0.736  0.262  1.0
  O  O36  1  0.347  0.500  0.730  1.0
  O  O37  1  0.117  0.500  0.270  1.0
  O  O38  1  0.611  0.730  0.498  1.0
  O  O39  1  0.843  0.270  0.502  1.0
  O  O40  1  0.657  0.502  0.270  1.0
  O  O41  1  0.889  0.498  0.730  1.0
  O  O42  1  0.383  0.270  0.500  1.0
  O  O43  1  0.153  0.730  0.500  1.0
[/CIF]
.