The structure described by Ba6MgSc2C2(O3F7)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(3), one F(5), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Sc(1) is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O(2), one F(2), two equivalent F(3), and two equivalent F(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Sc(1) and one C(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Mg(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(2), one Mg(1), and one Sc(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the fourth F site, F(4) is bonded to one Ba(2), two equivalent Ba(1), and one Sc(1) atom to form distorted FBa3Sc trigonal pyramids that share corners with two equivalent F(5)Ba4 trigonal pyramids,  an edgeedge with one F(5)Ba4 trigonal pyramid, and edges with two equivalent F(4)Ba3Sc trigonal pyramids. In the fifth F site, F(5) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted FBa4 trigonal pyramids that share corners with four equivalent F(4)Ba3Sc trigonal pyramids,  an edgeedge with one F(5)Ba4 trigonal pyramid, and edges with two equivalent F(4)Ba3Sc trigonal pyramids. is represented by the CIF file [CIF]
data_Ba6MgSc2C2(O3F7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   9.122
_cell_length_c   9.122
_cell_angle_alpha   97.613
_cell_angle_beta   94.464
_cell_angle_gamma   85.536
_symmetry_Int_Tables_number   1
_cell_volume   526.248
_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  0.250  0.837  0.604  1.0
  Ba  Ba1  1  0.750  0.604  0.837  1.0
  Ba  Ba2  1  0.250  0.396  0.163  1.0
  Ba  Ba3  1  0.880  0.147  0.853  1.0
  Ba  Ba4  1  0.120  0.853  0.147  1.0
  Ba  Ba5  1  0.750  0.163  0.396  1.0
  Mg  Mg6  1  0.500  0.000  0.000  1.0
  Sc  Sc7  1  0.313  0.286  0.714  1.0
  Sc  Sc8  1  0.687  0.714  0.286  1.0
  C  C9  1  0.268  0.480  0.520  1.0
  C  C10  1  0.732  0.520  0.480  1.0
  O  O11  1  0.218  0.573  0.427  1.0
  O  O12  1  0.706  0.663  0.523  1.0
  O  O13  1  0.294  0.523  0.663  1.0
  O  O14  1  0.294  0.337  0.477  1.0
  O  O15  1  0.782  0.427  0.573  1.0
  O  O16  1  0.706  0.477  0.337  1.0
  F  F17  1  0.500  0.163  0.163  1.0
  F  F18  1  0.307  0.125  0.875  1.0
  F  F19  1  0.693  0.875  0.125  1.0
  F  F20  1  0.500  0.837  0.837  1.0
  F  F21  1  0.556  0.128  0.640  1.0
  F  F22  1  0.444  0.640  0.128  1.0
  F  F23  1  0.087  0.397  0.876  1.0
  F  F24  1  0.556  0.360  0.872  1.0
  F  F25  1  0.087  0.124  0.603  1.0
  F  F26  1  0.913  0.876  0.397  1.0
  F  F27  1  0.000  0.848  0.848  1.0
  F  F28  1  0.000  0.152  0.152  1.0
  F  F29  1  0.913  0.603  0.124  1.0
  F  F30  1  0.444  0.872  0.360  1.0
[/CIF]
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The structure described by Ba6MgSc2C2(O3F7)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(3), one F(5), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Sc(1) is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O(2), one F(2), two equivalent F(3), and two equivalent F(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Sc(1) and one C(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Mg(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(2), one Mg(1), and one Sc(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the fourth F site, F(4) is bonded to one Ba(2), two equivalent Ba(1), and one Sc(1) atom to form distorted FBa3Sc trigonal pyramids that share corners with two equivalent F(5)Ba4 trigonal pyramids,  an edgeedge with one F(5)Ba4 trigonal pyramid, and edges with two equivalent F(4)Ba3Sc trigonal pyramids. In the fifth F site, F(5) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted FBa4 trigonal pyramids that share corners with four equivalent F(4)Ba3Sc trigonal pyramids,  an edgeedge with one F(5)Ba4 trigonal pyramid, and edges with two equivalent F(4)Ba3Sc trigonal pyramids. is represented by the CIF file [CIF]
data_Ba6MgSc2C2(O3F7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   9.122
_cell_length_c   9.122
_cell_angle_alpha   97.613
_cell_angle_beta   94.464
_cell_angle_gamma   85.536
_symmetry_Int_Tables_number   1
_cell_volume   526.248
_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  0.250  0.837  0.604  1.0
  Ba  Ba1  1  0.750  0.604  0.837  1.0
  Ba  Ba2  1  0.250  0.396  0.163  1.0
  Ba  Ba3  1  0.880  0.147  0.853  1.0
  Ba  Ba4  1  0.120  0.853  0.147  1.0
  Ba  Ba5  1  0.750  0.163  0.396  1.0
  Mg  Mg6  1  0.500  0.000  0.000  1.0
  Sc  Sc7  1  0.313  0.286  0.714  1.0
  Sc  Sc8  1  0.687  0.714  0.286  1.0
  C  C9  1  0.268  0.480  0.520  1.0
  C  C10  1  0.732  0.520  0.480  1.0
  O  O11  1  0.218  0.573  0.427  1.0
  O  O12  1  0.706  0.663  0.523  1.0
  O  O13  1  0.294  0.523  0.663  1.0
  O  O14  1  0.294  0.337  0.477  1.0
  O  O15  1  0.782  0.427  0.573  1.0
  O  O16  1  0.706  0.477  0.337  1.0
  F  F17  1  0.500  0.163  0.163  1.0
  F  F18  1  0.307  0.125  0.875  1.0
  F  F19  1  0.693  0.875  0.125  1.0
  F  F20  1  0.500  0.837  0.837  1.0
  F  F21  1  0.556  0.128  0.640  1.0
  F  F22  1  0.444  0.640  0.128  1.0
  F  F23  1  0.087  0.397  0.876  1.0
  F  F24  1  0.556  0.360  0.872  1.0
  F  F25  1  0.087  0.124  0.603  1.0
  F  F26  1  0.913  0.876  0.397  1.0
  F  F27  1  0.000  0.848  0.848  1.0
  F  F28  1  0.000  0.152  0.152  1.0
  F  F29  1  0.913  0.603  0.124  1.0
  F  F30  1  0.444  0.872  0.360  1.0
[/CIF]
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