The material structure described by Ba6MgSc2C2(O3F7)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), one F(1), one F(4), one F(5), one F(6), one F(7), and one F(9) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(1), one F(3), one F(4), one F(5), one F(6), one F(9), and two equivalent F(2) atoms. Mg(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(8) atom. Sc(1) is bonded in a distorted pentagonal bipyramidal geometry to one O(2), one O(3), one F(2), one F(4), one F(5), one F(6), and one F(7) atom. C(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Mg(1), one Sc(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Sc(1), and one C(1) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(2) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with four equivalent F(4)Ba3Sc tetrahedra,  an edgeedge with one F(3)Ba4 tetrahedra, edges with two equivalent F(6)Ba3Sc tetrahedra, and edges with two equivalent F(9)Ba4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(3), and one Sc(1) atom. In the third F site, F(3) is bonded to two equivalent Ba(1) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent F(9)Ba4 tetrahedra, corners with four equivalent F(6)Ba3Sc tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with two equivalent F(4)Ba3Sc tetrahedra. In the fourth F site, F(4) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom to form FBa3Sc tetrahedra that share corners with two equivalent F(1)Ba4 tetrahedra, corners with two equivalent F(9)Ba4 tetrahedra,  an edgeedge with one F(3)Ba4 tetrahedra, and edges with two equivalent F(6)Ba3Sc tetrahedra. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom. In the sixth F site, F(6) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom to form FBa3Sc tetrahedra that share corners with two equivalent F(3)Ba4 tetrahedra, corners with two equivalent F(9)Ba4 tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with two equivalent F(4)Ba3Sc tetrahedra. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Mg(1) atom. In the ninth F site, F(9) is bonded to two equivalent Ba(2) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba3Sc tetrahedra, corners with four equivalent F(6)Ba3Sc tetrahedra, and edges with two equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba6MgSc2C2(O3F7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.139
_cell_length_b   8.958
_cell_length_c   8.958
_cell_angle_alpha   96.610
_cell_angle_beta   89.896
_cell_angle_gamma   90.104
_symmetry_Int_Tables_number   1
_cell_volume   489.319
_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  0.309  0.880  0.602  1.0
  Ba  Ba1  1  0.691  0.602  0.880  1.0
  Ba  Ba2  1  0.262  0.403  0.181  1.0
  Ba  Ba3  1  0.762  0.107  0.914  1.0
  Ba  Ba4  1  0.238  0.914  0.107  1.0
  Ba  Ba5  1  0.738  0.181  0.403  1.0
  Mg  Mg6  1  0.000  0.590  0.590  1.0
  Sc  Sc7  1  0.267  0.288  0.716  1.0
  Sc  Sc8  1  0.733  0.716  0.288  1.0
  C  C9  1  0.376  0.493  0.526  1.0
  C  C10  1  0.624  0.526  0.493  1.0
  O  O11  1  0.243  0.584  0.446  1.0
  O  O12  1  0.685  0.682  0.521  1.0
  O  O13  1  0.315  0.521  0.682  1.0
  O  O14  1  0.335  0.339  0.487  1.0
  O  O15  1  0.757  0.446  0.584  1.0
  O  O16  1  0.665  0.487  0.339  1.0
  F  F17  1  0.500  0.151  0.151  1.0
  F  F18  1  0.196  0.094  0.864  1.0
  F  F19  1  0.804  0.864  0.094  1.0
  F  F20  1  0.500  0.860  0.860  1.0
  F  F21  1  0.527  0.132  0.661  1.0
  F  F22  1  0.473  0.661  0.132  1.0
  F  F23  1  0.012  0.372  0.853  1.0
  F  F24  1  0.478  0.346  0.903  1.0
  F  F25  1  0.053  0.138  0.601  1.0
  F  F26  1  0.988  0.853  0.372  1.0
  F  F27  1  0.000  0.754  0.754  1.0
  F  F28  1  0.000  0.170  0.170  1.0
  F  F29  1  0.947  0.601  0.138  1.0
  F  F30  1  0.522  0.903  0.346  1.0
[/CIF]
.
The material structure described by Ba6MgSc2C2(O3F7)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), one F(1), one F(4), one F(5), one F(6), one F(7), and one F(9) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(1), one F(3), one F(4), one F(5), one F(6), one F(9), and two equivalent F(2) atoms. Mg(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(8) atom. Sc(1) is bonded in a distorted pentagonal bipyramidal geometry to one O(2), one O(3), one F(2), one F(4), one F(5), one F(6), and one F(7) atom. C(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Mg(1), one Sc(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Sc(1), and one C(1) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(2) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with four equivalent F(4)Ba3Sc tetrahedra,  an edgeedge with one F(3)Ba4 tetrahedra, edges with two equivalent F(6)Ba3Sc tetrahedra, and edges with two equivalent F(9)Ba4 tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(3), and one Sc(1) atom. In the third F site, F(3) is bonded to two equivalent Ba(1) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent F(9)Ba4 tetrahedra, corners with four equivalent F(6)Ba3Sc tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with two equivalent F(4)Ba3Sc tetrahedra. In the fourth F site, F(4) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom to form FBa3Sc tetrahedra that share corners with two equivalent F(1)Ba4 tetrahedra, corners with two equivalent F(9)Ba4 tetrahedra,  an edgeedge with one F(3)Ba4 tetrahedra, and edges with two equivalent F(6)Ba3Sc tetrahedra. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom. In the sixth F site, F(6) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom to form FBa3Sc tetrahedra that share corners with two equivalent F(3)Ba4 tetrahedra, corners with two equivalent F(9)Ba4 tetrahedra,  an edgeedge with one F(1)Ba4 tetrahedra, and edges with two equivalent F(4)Ba3Sc tetrahedra. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Mg(1) atom. In the ninth F site, F(9) is bonded to two equivalent Ba(2) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba3Sc tetrahedra, corners with four equivalent F(6)Ba3Sc tetrahedra, and edges with two equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba6MgSc2C2(O3F7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.139
_cell_length_b   8.958
_cell_length_c   8.958
_cell_angle_alpha   96.610
_cell_angle_beta   89.896
_cell_angle_gamma   90.104
_symmetry_Int_Tables_number   1
_cell_volume   489.319
_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  0.309  0.880  0.602  1.0
  Ba  Ba1  1  0.691  0.602  0.880  1.0
  Ba  Ba2  1  0.262  0.403  0.181  1.0
  Ba  Ba3  1  0.762  0.107  0.914  1.0
  Ba  Ba4  1  0.238  0.914  0.107  1.0
  Ba  Ba5  1  0.738  0.181  0.403  1.0
  Mg  Mg6  1  0.000  0.590  0.590  1.0
  Sc  Sc7  1  0.267  0.288  0.716  1.0
  Sc  Sc8  1  0.733  0.716  0.288  1.0
  C  C9  1  0.376  0.493  0.526  1.0
  C  C10  1  0.624  0.526  0.493  1.0
  O  O11  1  0.243  0.584  0.446  1.0
  O  O12  1  0.685  0.682  0.521  1.0
  O  O13  1  0.315  0.521  0.682  1.0
  O  O14  1  0.335  0.339  0.487  1.0
  O  O15  1  0.757  0.446  0.584  1.0
  O  O16  1  0.665  0.487  0.339  1.0
  F  F17  1  0.500  0.151  0.151  1.0
  F  F18  1  0.196  0.094  0.864  1.0
  F  F19  1  0.804  0.864  0.094  1.0
  F  F20  1  0.500  0.860  0.860  1.0
  F  F21  1  0.527  0.132  0.661  1.0
  F  F22  1  0.473  0.661  0.132  1.0
  F  F23  1  0.012  0.372  0.853  1.0
  F  F24  1  0.478  0.346  0.903  1.0
  F  F25  1  0.053  0.138  0.601  1.0
  F  F26  1  0.988  0.853  0.372  1.0
  F  F27  1  0.000  0.754  0.754  1.0
  F  F28  1  0.000  0.170  0.170  1.0
  F  F29  1  0.947  0.601  0.138  1.0
  F  F30  1  0.522  0.903  0.346  1.0
[/CIF]
.