The material described by Ba7BrClF12 crystallizes in the hexagonal P-6 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent Br(1), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent F(4) and six equivalent F(2) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to two equivalent Cl(1), one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Br(1) is bonded to six equivalent Ba(1) atoms to form distorted BrBa6 pentagonal pyramids that share corners with six equivalent F(2)Ba5 square pyramids, corners with six equivalent F(3)Ba4 tetrahedra, corners with six equivalent F(4)Ba4 tetrahedra, edges with three equivalent F(3)Ba4 tetrahedra, edges with three equivalent F(4)Ba4 tetrahedra, edges with six equivalent F(1)Ba4 tetrahedra, and faces with two equivalent Br(1)Ba6 pentagonal pyramids. Cl(1) is bonded to six equivalent Ba(3) atoms to form distorted ClBa6 pentagonal pyramids that share corners with six equivalent F(2)Ba5 square pyramids, corners with six equivalent F(1)Ba4 tetrahedra, corners with six equivalent F(4)Ba4 tetrahedra, edges with three equivalent F(2)Ba5 square pyramids, edges with three equivalent F(1)Ba4 tetrahedra, edges with six equivalent F(3)Ba4 tetrahedra, and faces with two equivalent Cl(1)Ba6 pentagonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent Cl(1)Ba6 pentagonal pyramids, corners with four equivalent F(2)Ba5 square pyramids, corners with two equivalent F(4)Ba4 tetrahedra, corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(3)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba6 pentagonal pyramid, edges with two equivalent Br(1)Ba6 pentagonal pyramids,  an edgeedge with one F(2)Ba5 square pyramid, edges with two equivalent F(3)Ba4 tetrahedra, and edges with two equivalent F(4)Ba4 tetrahedra. In the second F site, F(2) is bonded to one Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms to form distorted FBa5 square pyramids that share corners with two equivalent Br(1)Ba6 pentagonal pyramids, corners with two equivalent Cl(1)Ba6 pentagonal pyramids, corners with four equivalent F(2)Ba5 square pyramids, corners with two equivalent F(3)Ba4 tetrahedra, corners with two equivalent F(4)Ba4 tetrahedra, corners with four equivalent F(1)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba6 pentagonal pyramid, edges with four equivalent F(2)Ba5 square pyramids,  an edgeedge with one F(1)Ba4 tetrahedra, edges with two equivalent F(3)Ba4 tetrahedra, and edges with four equivalent F(4)Ba4 tetrahedra. 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 Br(1)Ba6 pentagonal pyramids, corners with two equivalent F(2)Ba5 square pyramids, corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba4 tetrahedra,  an edgeedge with one Br(1)Ba6 pentagonal pyramid, edges with two equivalent Cl(1)Ba6 pentagonal pyramids, edges with two equivalent F(2)Ba5 square pyramids,  an edgeedge with one F(4)Ba4 tetrahedra, and edges with two equivalent F(1)Ba4 tetrahedra. In the fourth F site, F(4) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with two equivalent Br(1)Ba6 pentagonal pyramids, corners with two equivalent Cl(1)Ba6 pentagonal pyramids, corners with two equivalent F(2)Ba5 square pyramids, corners with two equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba4 tetrahedra,  an edgeedge with one Br(1)Ba6 pentagonal pyramid, edges with four equivalent F(2)Ba5 square pyramids,  an edgeedge with one F(3)Ba4 tetrahedra, and edges with two equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba7BrClF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.806
_cell_length_b   10.806
_cell_length_c   4.249
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   429.712
_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  0.288  0.397  0.500  1.0
  Ba  Ba1  1  0.603  0.892  0.500  1.0
  Ba  Ba2  1  0.108  0.712  0.500  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Ba  Ba4  1  0.410  0.107  0.000  1.0
  Ba  Ba5  1  0.893  0.303  0.000  1.0
  Ba  Ba6  1  0.697  0.590  0.000  1.0
  Br  Br7  1  0.333  0.667  0.000  1.0
  Cl  Cl8  1  0.667  0.333  0.500  1.0
  F  F9  1  0.049  0.437  0.500  1.0
  F  F10  1  0.563  0.612  0.500  1.0
  F  F11  1  0.388  0.951  0.500  1.0
  F  F12  1  0.218  0.117  0.500  1.0
  F  F13  1  0.883  0.101  0.500  1.0
  F  F14  1  0.899  0.782  0.500  1.0
  F  F15  1  0.431  0.368  0.000  1.0
  F  F16  1  0.632  0.064  0.000  1.0
  F  F17  1  0.936  0.569  0.000  1.0
  F  F18  1  0.122  0.274  0.000  1.0
  F  F19  1  0.726  0.847  0.000  1.0
  F  F20  1  0.153  0.878  0.000  1.0
[/CIF]
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The material described by Ba7BrClF12 crystallizes in the hexagonal P-6 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent Br(1), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent F(4) and six equivalent F(2) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to two equivalent Cl(1), one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Br(1) is bonded to six equivalent Ba(1) atoms to form distorted BrBa6 pentagonal pyramids that share corners with six equivalent F(2)Ba5 square pyramids, corners with six equivalent F(3)Ba4 tetrahedra, corners with six equivalent F(4)Ba4 tetrahedra, edges with three equivalent F(3)Ba4 tetrahedra, edges with three equivalent F(4)Ba4 tetrahedra, edges with six equivalent F(1)Ba4 tetrahedra, and faces with two equivalent Br(1)Ba6 pentagonal pyramids. Cl(1) is bonded to six equivalent Ba(3) atoms to form distorted ClBa6 pentagonal pyramids that share corners with six equivalent F(2)Ba5 square pyramids, corners with six equivalent F(1)Ba4 tetrahedra, corners with six equivalent F(4)Ba4 tetrahedra, edges with three equivalent F(2)Ba5 square pyramids, edges with three equivalent F(1)Ba4 tetrahedra, edges with six equivalent F(3)Ba4 tetrahedra, and faces with two equivalent Cl(1)Ba6 pentagonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent Cl(1)Ba6 pentagonal pyramids, corners with four equivalent F(2)Ba5 square pyramids, corners with two equivalent F(4)Ba4 tetrahedra, corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(3)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba6 pentagonal pyramid, edges with two equivalent Br(1)Ba6 pentagonal pyramids,  an edgeedge with one F(2)Ba5 square pyramid, edges with two equivalent F(3)Ba4 tetrahedra, and edges with two equivalent F(4)Ba4 tetrahedra. In the second F site, F(2) is bonded to one Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms to form distorted FBa5 square pyramids that share corners with two equivalent Br(1)Ba6 pentagonal pyramids, corners with two equivalent Cl(1)Ba6 pentagonal pyramids, corners with four equivalent F(2)Ba5 square pyramids, corners with two equivalent F(3)Ba4 tetrahedra, corners with two equivalent F(4)Ba4 tetrahedra, corners with four equivalent F(1)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba6 pentagonal pyramid, edges with four equivalent F(2)Ba5 square pyramids,  an edgeedge with one F(1)Ba4 tetrahedra, edges with two equivalent F(3)Ba4 tetrahedra, and edges with four equivalent F(4)Ba4 tetrahedra. 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 Br(1)Ba6 pentagonal pyramids, corners with two equivalent F(2)Ba5 square pyramids, corners with four equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba4 tetrahedra,  an edgeedge with one Br(1)Ba6 pentagonal pyramid, edges with two equivalent Cl(1)Ba6 pentagonal pyramids, edges with two equivalent F(2)Ba5 square pyramids,  an edgeedge with one F(4)Ba4 tetrahedra, and edges with two equivalent F(1)Ba4 tetrahedra. In the fourth F site, F(4) is bonded to one Ba(2), one Ba(3), and two equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with two equivalent Br(1)Ba6 pentagonal pyramids, corners with two equivalent Cl(1)Ba6 pentagonal pyramids, corners with two equivalent F(2)Ba5 square pyramids, corners with two equivalent F(1)Ba4 tetrahedra, corners with four equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba4 tetrahedra,  an edgeedge with one Br(1)Ba6 pentagonal pyramid, edges with four equivalent F(2)Ba5 square pyramids,  an edgeedge with one F(3)Ba4 tetrahedra, and edges with two equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba7BrClF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.806
_cell_length_b   10.806
_cell_length_c   4.249
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   429.712
_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  0.288  0.397  0.500  1.0
  Ba  Ba1  1  0.603  0.892  0.500  1.0
  Ba  Ba2  1  0.108  0.712  0.500  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
  Ba  Ba4  1  0.410  0.107  0.000  1.0
  Ba  Ba5  1  0.893  0.303  0.000  1.0
  Ba  Ba6  1  0.697  0.590  0.000  1.0
  Br  Br7  1  0.333  0.667  0.000  1.0
  Cl  Cl8  1  0.667  0.333  0.500  1.0
  F  F9  1  0.049  0.437  0.500  1.0
  F  F10  1  0.563  0.612  0.500  1.0
  F  F11  1  0.388  0.951  0.500  1.0
  F  F12  1  0.218  0.117  0.500  1.0
  F  F13  1  0.883  0.101  0.500  1.0
  F  F14  1  0.899  0.782  0.500  1.0
  F  F15  1  0.431  0.368  0.000  1.0
  F  F16  1  0.632  0.064  0.000  1.0
  F  F17  1  0.936  0.569  0.000  1.0
  F  F18  1  0.122  0.274  0.000  1.0
  F  F19  1  0.726  0.847  0.000  1.0
  F  F20  1  0.153  0.878  0.000  1.0
[/CIF]
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