The structure described by BaSrSmSeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P222 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(5), and four equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(6) atoms. Sm(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SmO6 octahedra that share corners with six equivalent Se(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and  a faceface with one Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. Se(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SeO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and  a faceface with one Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), one Sr(1), one Sr(3), one Sm(1), and one Se(1) atom. In the second O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Sr(1), one Sr(4), one Sm(1), and one Se(1) atom. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), one Sr(4), one Sm(1), and one Se(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Sr(2), one Sm(1), and one Se(1) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Sr(3), one Sm(1), and one Se(1) atom. In the sixth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Sr(2), one Sm(1), and one Se(1) atom. is represented by the CIF card [CIF]
data_BaSrSmSeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.431
_cell_length_b   8.424
_cell_length_c   8.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.537
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Sr  Sr4  1  0.000  0.500  0.500  1.0
  Sr  Sr5  1  0.500  0.000  0.000  1.0
  Sr  Sr6  1  0.000  0.500  0.000  1.0
  Sr  Sr7  1  0.000  0.000  0.500  1.0
  Sm  Sm8  1  0.248  0.250  0.249  1.0
  Sm  Sm9  1  0.752  0.750  0.249  1.0
  Sm  Sm10  1  0.752  0.250  0.751  1.0
  Sm  Sm11  1  0.248  0.750  0.751  1.0
  Se  Se12  1  0.756  0.752  0.747  1.0
  Se  Se13  1  0.244  0.248  0.747  1.0
  Se  Se14  1  0.244  0.752  0.253  1.0
  Se  Se15  1  0.756  0.248  0.253  1.0
  O  O16  1  0.980  0.221  0.275  1.0
  O  O17  1  0.020  0.779  0.275  1.0
  O  O18  1  0.020  0.221  0.725  1.0
  O  O19  1  0.980  0.779  0.725  1.0
  O  O20  1  0.272  0.981  0.223  1.0
  O  O21  1  0.272  0.019  0.777  1.0
  O  O22  1  0.728  0.019  0.223  1.0
  O  O23  1  0.728  0.981  0.777  1.0
  O  O24  1  0.221  0.277  0.982  1.0
  O  O25  1  0.779  0.277  0.018  1.0
  O  O26  1  0.221  0.723  0.018  1.0
  O  O27  1  0.779  0.723  0.982  1.0
  O  O28  1  0.517  0.269  0.234  1.0
  O  O29  1  0.483  0.731  0.234  1.0
  O  O30  1  0.483  0.269  0.766  1.0
  O  O31  1  0.517  0.731  0.766  1.0
  O  O32  1  0.220  0.519  0.276  1.0
  O  O33  1  0.220  0.481  0.724  1.0
  O  O34  1  0.780  0.481  0.276  1.0
  O  O35  1  0.780  0.519  0.724  1.0
  O  O36  1  0.262  0.228  0.520  1.0
  O  O37  1  0.738  0.228  0.480  1.0
  O  O38  1  0.262  0.772  0.480  1.0
  O  O39  1  0.738  0.772  0.520  1.0
[/CIF]
.
The structure described by BaSrSmSeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P222 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Sm(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(5), and four equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(6) atoms. Sm(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SmO6 octahedra that share corners with six equivalent Se(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and  a faceface with one Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. Se(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SeO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and  a faceface with one Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), one Sr(1), one Sr(3), one Sm(1), and one Se(1) atom. In the second O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Sr(1), one Sr(4), one Sm(1), and one Se(1) atom. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), one Sr(4), one Sm(1), and one Se(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Sr(2), one Sm(1), and one Se(1) atom. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Sr(3), one Sm(1), and one Se(1) atom. In the sixth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Sr(2), one Sm(1), and one Se(1) atom. is represented by the CIF card [CIF]
data_BaSrSmSeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.431
_cell_length_b   8.424
_cell_length_c   8.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.537
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Sr  Sr4  1  0.000  0.500  0.500  1.0
  Sr  Sr5  1  0.500  0.000  0.000  1.0
  Sr  Sr6  1  0.000  0.500  0.000  1.0
  Sr  Sr7  1  0.000  0.000  0.500  1.0
  Sm  Sm8  1  0.248  0.250  0.249  1.0
  Sm  Sm9  1  0.752  0.750  0.249  1.0
  Sm  Sm10  1  0.752  0.250  0.751  1.0
  Sm  Sm11  1  0.248  0.750  0.751  1.0
  Se  Se12  1  0.756  0.752  0.747  1.0
  Se  Se13  1  0.244  0.248  0.747  1.0
  Se  Se14  1  0.244  0.752  0.253  1.0
  Se  Se15  1  0.756  0.248  0.253  1.0
  O  O16  1  0.980  0.221  0.275  1.0
  O  O17  1  0.020  0.779  0.275  1.0
  O  O18  1  0.020  0.221  0.725  1.0
  O  O19  1  0.980  0.779  0.725  1.0
  O  O20  1  0.272  0.981  0.223  1.0
  O  O21  1  0.272  0.019  0.777  1.0
  O  O22  1  0.728  0.019  0.223  1.0
  O  O23  1  0.728  0.981  0.777  1.0
  O  O24  1  0.221  0.277  0.982  1.0
  O  O25  1  0.779  0.277  0.018  1.0
  O  O26  1  0.221  0.723  0.018  1.0
  O  O27  1  0.779  0.723  0.982  1.0
  O  O28  1  0.517  0.269  0.234  1.0
  O  O29  1  0.483  0.731  0.234  1.0
  O  O30  1  0.483  0.269  0.766  1.0
  O  O31  1  0.517  0.731  0.766  1.0
  O  O32  1  0.220  0.519  0.276  1.0
  O  O33  1  0.220  0.481  0.724  1.0
  O  O34  1  0.780  0.481  0.276  1.0
  O  O35  1  0.780  0.519  0.724  1.0
  O  O36  1  0.262  0.228  0.520  1.0
  O  O37  1  0.738  0.228  0.480  1.0
  O  O38  1  0.262  0.772  0.480  1.0
  O  O39  1  0.738  0.772  0.520  1.0
[/CIF]
.