The material structure described by Pb7F12Cl2 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 5-coordinate geometry to two equivalent Cl(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to two equivalent Cl(2), one F(1), two equivalent F(2), 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(3) and six equivalent F(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to six equivalent Pb(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(3) atoms. In the second F site, F(2) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F(3) is bonded to one Pb(1), one Pb(3), and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. is represented by the CIF file [CIF]
data_Pb7(ClF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.240
_cell_length_b   10.240
_cell_length_c   3.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   359.685
_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  0.972  0.225  0.500  1.0
  Pb  Pb1  1  0.775  0.747  0.500  1.0
  Pb  Pb2  1  0.253  0.028  0.500  1.0
  Pb  Pb3  1  0.067  0.621  1.000  1.0
  Pb  Pb4  1  0.554  0.933  1.000  1.0
  Pb  Pb5  1  0.379  0.446  0.000  1.0
  Pb  Pb6  1  0.667  0.333  0.500  1.0
  Cl  Cl7  1  1.000  1.000  1.000  1.0
  Cl  Cl8  1  0.333  0.667  0.500  1.0
  F  F9  1  0.747  0.204  1.000  1.0
  F  F10  1  0.717  0.951  0.500  1.0
  F  F11  1  0.796  0.543  0.000  1.0
  F  F12  1  0.235  0.283  0.500  1.0
  F  F13  1  0.944  0.448  0.500  1.0
  F  F14  1  0.049  0.765  0.500  1.0
  F  F15  1  0.278  0.907  0.000  1.0
  F  F16  1  0.457  0.253  0.000  1.0
  F  F17  1  0.093  0.371  1.000  1.0
  F  F18  1  0.503  0.056  0.500  1.0
  F  F19  1  0.629  0.722  1.000  1.0
  F  F20  1  0.552  0.497  0.500  1.0
[/CIF]
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The material structure described by Pb7F12Cl2 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 5-coordinate geometry to two equivalent Cl(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to two equivalent Cl(2), one F(1), two equivalent F(2), 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(3) and six equivalent F(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to six equivalent Pb(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(3) atoms. In the second F site, F(2) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F(3) is bonded to one Pb(1), one Pb(3), and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. is represented by the CIF file [CIF]
data_Pb7(ClF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.240
_cell_length_b   10.240
_cell_length_c   3.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   359.685
_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  0.972  0.225  0.500  1.0
  Pb  Pb1  1  0.775  0.747  0.500  1.0
  Pb  Pb2  1  0.253  0.028  0.500  1.0
  Pb  Pb3  1  0.067  0.621  1.000  1.0
  Pb  Pb4  1  0.554  0.933  1.000  1.0
  Pb  Pb5  1  0.379  0.446  0.000  1.0
  Pb  Pb6  1  0.667  0.333  0.500  1.0
  Cl  Cl7  1  1.000  1.000  1.000  1.0
  Cl  Cl8  1  0.333  0.667  0.500  1.0
  F  F9  1  0.747  0.204  1.000  1.0
  F  F10  1  0.717  0.951  0.500  1.0
  F  F11  1  0.796  0.543  0.000  1.0
  F  F12  1  0.235  0.283  0.500  1.0
  F  F13  1  0.944  0.448  0.500  1.0
  F  F14  1  0.049  0.765  0.500  1.0
  F  F15  1  0.278  0.907  0.000  1.0
  F  F16  1  0.457  0.253  0.000  1.0
  F  F17  1  0.093  0.371  1.000  1.0
  F  F18  1  0.503  0.056  0.500  1.0
  F  F19  1  0.629  0.722  1.000  1.0
  F  F20  1  0.552  0.497  0.500  1.0
[/CIF]
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