The material described by Pb7F12Br2 crystallizes in the hexagonal P-6 space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent Br(2), one F(3), one F(4), and two equivalent F(1) atoms. In the second Pb site, Pb(2) is bonded in a 9-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 third Pb site, Pb(3) is bonded in a distorted trigonal planar geometry to three equivalent F(4) and six equivalent F(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to six equivalent Pb(2) atoms to form distorted BrPb6 pentagonal pyramids that share corners with six equivalent F(4)Pb4 tetrahedra, edges with three equivalent F(4)Pb4 tetrahedra, edges with six equivalent F(1)Pb4 tetrahedra, and faces with two equivalent Br(1)Pb6 pentagonal pyramids. In the second Br site, Br(2) is bonded to six equivalent Pb(1) atoms to form distorted BrPb6 pentagonal pyramids that share corners with six equivalent F(1)Pb4 tetrahedra, corners with six equivalent F(4)Pb4 tetrahedra, edges with three equivalent F(1)Pb4 tetrahedra, and faces with two equivalent Br(2)Pb6 pentagonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form distorted FPb4 tetrahedra that share corners with two equivalent Br(2)Pb6 pentagonal pyramids, corners with two equivalent F(4)Pb4 tetrahedra, corners with four equivalent F(1)Pb4 tetrahedra,  an edgeedge with one Br(2)Pb6 pentagonal pyramid, edges with two equivalent Br(1)Pb6 pentagonal pyramids, and edges with two equivalent F(4)Pb4 tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Pb(1) and two equivalent Pb(2) atoms. In the fourth F site, F(4) is bonded to one Pb(1), one Pb(3), and two equivalent Pb(2) atoms to form FPb4 tetrahedra that share corners with two equivalent Br(1)Pb6 pentagonal pyramids, corners with two equivalent Br(2)Pb6 pentagonal pyramids, corners with two equivalent F(1)Pb4 tetrahedra, corners with four equivalent F(4)Pb4 tetrahedra,  an edgeedge with one Br(1)Pb6 pentagonal pyramid, and edges with two equivalent F(1)Pb4 tetrahedra. is represented by the CIF file [CIF]
data_Pb7(BrF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.339
_cell_length_b   10.339
_cell_length_c   4.006
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   370.827
_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
  Pb  Pb0  1  0.590  0.691  0.000  1.0
  Pb  Pb1  1  0.713  0.106  0.500  1.0
  Pb  Pb2  1  0.894  0.607  0.500  1.0
  Pb  Pb3  1  0.393  0.287  0.500  1.0
  Pb  Pb4  1  0.101  0.410  0.000  1.0
  Pb  Pb5  1  0.309  0.899  1.000  1.0
  Pb  Pb6  1  0.000  0.000  1.000  1.0
  Br  Br7  1  0.667  0.333  0.000  1.0
  Br  Br8  1  0.333  0.667  0.500  1.0
  F  F9  1  0.426  0.040  0.500  1.0
  F  F10  1  0.614  0.574  0.500  1.0
  F  F11  1  0.960  0.386  0.500  1.0
  F  F12  1  0.126  0.206  0.500  1.0
  F  F13  1  0.080  0.874  0.500  1.0
  F  F14  1  0.794  0.920  0.500  1.0
  F  F15  1  0.567  0.950  1.000  1.0
  F  F16  1  0.050  0.617  0.000  1.0
  F  F17  1  0.383  0.433  1.000  1.0
  F  F18  1  0.276  0.116  0.000  1.0
  F  F19  1  0.840  0.724  1.000  1.0
  F  F20  1  0.884  0.160  1.000  1.0
[/CIF]
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The material described by Pb7F12Br2 crystallizes in the hexagonal P-6 space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent Br(2), one F(3), one F(4), and two equivalent F(1) atoms. In the second Pb site, Pb(2) is bonded in a 9-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 third Pb site, Pb(3) is bonded in a distorted trigonal planar geometry to three equivalent F(4) and six equivalent F(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to six equivalent Pb(2) atoms to form distorted BrPb6 pentagonal pyramids that share corners with six equivalent F(4)Pb4 tetrahedra, edges with three equivalent F(4)Pb4 tetrahedra, edges with six equivalent F(1)Pb4 tetrahedra, and faces with two equivalent Br(1)Pb6 pentagonal pyramids. In the second Br site, Br(2) is bonded to six equivalent Pb(1) atoms to form distorted BrPb6 pentagonal pyramids that share corners with six equivalent F(1)Pb4 tetrahedra, corners with six equivalent F(4)Pb4 tetrahedra, edges with three equivalent F(1)Pb4 tetrahedra, and faces with two equivalent Br(2)Pb6 pentagonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form distorted FPb4 tetrahedra that share corners with two equivalent Br(2)Pb6 pentagonal pyramids, corners with two equivalent F(4)Pb4 tetrahedra, corners with four equivalent F(1)Pb4 tetrahedra,  an edgeedge with one Br(2)Pb6 pentagonal pyramid, edges with two equivalent Br(1)Pb6 pentagonal pyramids, and edges with two equivalent F(4)Pb4 tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Pb(1) and two equivalent Pb(2) atoms. In the fourth F site, F(4) is bonded to one Pb(1), one Pb(3), and two equivalent Pb(2) atoms to form FPb4 tetrahedra that share corners with two equivalent Br(1)Pb6 pentagonal pyramids, corners with two equivalent Br(2)Pb6 pentagonal pyramids, corners with two equivalent F(1)Pb4 tetrahedra, corners with four equivalent F(4)Pb4 tetrahedra,  an edgeedge with one Br(1)Pb6 pentagonal pyramid, and edges with two equivalent F(1)Pb4 tetrahedra. is represented by the CIF file [CIF]
data_Pb7(BrF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.339
_cell_length_b   10.339
_cell_length_c   4.006
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   370.827
_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
  Pb  Pb0  1  0.590  0.691  0.000  1.0
  Pb  Pb1  1  0.713  0.106  0.500  1.0
  Pb  Pb2  1  0.894  0.607  0.500  1.0
  Pb  Pb3  1  0.393  0.287  0.500  1.0
  Pb  Pb4  1  0.101  0.410  0.000  1.0
  Pb  Pb5  1  0.309  0.899  1.000  1.0
  Pb  Pb6  1  0.000  0.000  1.000  1.0
  Br  Br7  1  0.667  0.333  0.000  1.0
  Br  Br8  1  0.333  0.667  0.500  1.0
  F  F9  1  0.426  0.040  0.500  1.0
  F  F10  1  0.614  0.574  0.500  1.0
  F  F11  1  0.960  0.386  0.500  1.0
  F  F12  1  0.126  0.206  0.500  1.0
  F  F13  1  0.080  0.874  0.500  1.0
  F  F14  1  0.794  0.920  0.500  1.0
  F  F15  1  0.567  0.950  1.000  1.0
  F  F16  1  0.050  0.617  0.000  1.0
  F  F17  1  0.383  0.433  1.000  1.0
  F  F18  1  0.276  0.116  0.000  1.0
  F  F19  1  0.840  0.724  1.000  1.0
  F  F20  1  0.884  0.160  1.000  1.0
[/CIF]
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