The material described by Pb12O8BrCl7 crystallizes in the monoclinic Pm space group. There are twelve inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to two equivalent O(3), one Cl(1), and one Cl(2) atom. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to two equivalent O(4), one Cl(1), and one Cl(2) atom. In the third Pb site, Pb(3) is bonded in a 2-coordinate geometry to two equivalent O(1), two equivalent Br(1), one Cl(3), and one Cl(4) atom. In the fourth Pb site, Pb(4) is bonded in a 2-coordinate geometry to two equivalent O(2), one Cl(3), and one Cl(4) atom. In the fifth Pb site, Pb(5) is bonded in a distorted L-shaped geometry to two equivalent O(1), one Br(1), and one Cl(1) atom. In the sixth Pb site, Pb(6) is bonded in a 2-coordinate geometry to two equivalent O(2), one Cl(2), and one Cl(5) atom. In the seventh Pb site, Pb(7) is bonded in a 2-coordinate geometry to two equivalent O(3), one Cl(3), and one Cl(6) atom. In the eighth Pb site, Pb(8) is bonded in a 2-coordinate geometry to two equivalent O(4), one Cl(4), and one Cl(7) atom. In the ninth Pb site, Pb(9) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the tenth Pb site, Pb(10) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. In the eleventh Pb site, Pb(11) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the twelfth Pb site, Pb(12) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Pb(11), one Pb(3), one Pb(5), and one Pb(9) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O site, O(2) is bonded to one Pb(10), one Pb(12), one Pb(4), and one Pb(6) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O site, O(3) is bonded to one Pb(1), one Pb(11), one Pb(7), and one Pb(9) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O site, O(4) is bonded to one Pb(10), one Pb(12), one Pb(2), and one Pb(8) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. Br(1) is bonded in a 3-coordinate geometry to one Pb(5) and two equivalent Pb(3) atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one Pb(5) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Pb(6) atom. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Pb(3), one Pb(4), and one Pb(7) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Pb(3), one Pb(4), and one Pb(8) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Pb(6) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Pb(7) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Pb(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pb12BrCl7O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   9.796
_cell_length_c   12.098
_cell_angle_alpha   89.904
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   703.785
_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  0.500  0.293  0.936  1.0
  Pb  Pb1  1  0.500  0.207  0.438  1.0
  Pb  Pb2  1  0.000  0.708  0.061  1.0
  Pb  Pb3  1  0.000  0.793  0.562  1.0
  Pb  Pb4  1  0.500  0.873  0.218  1.0
  Pb  Pb5  1  0.500  0.634  0.717  1.0
  Pb  Pb6  1  0.000  0.134  0.783  1.0
  Pb  Pb7  1  0.000  0.366  0.284  1.0
  Pb  Pb8  1  0.500  0.920  0.920  1.0
  Pb  Pb9  1  0.500  0.580  0.420  1.0
  Pb  Pb10  1  0.000  0.081  0.080  1.0
  Pb  Pb11  1  0.000  0.420  0.581  1.0
  Br  Br12  1  0.500  0.572  0.132  1.0
  Cl  Cl13  1  0.500  0.190  0.191  1.0
  Cl  Cl14  1  0.500  0.308  0.690  1.0
  Cl  Cl15  1  0.000  0.808  0.809  1.0
  Cl  Cl16  1  0.000  0.692  0.310  1.0
  Cl  Cl17  1  0.500  0.916  0.635  1.0
  Cl  Cl18  1  0.000  0.417  0.865  1.0
  Cl  Cl19  1  0.000  0.083  0.365  1.0
  O  O20  1  0.246  0.889  0.081  1.0
  O  O21  1  0.755  0.613  0.580  1.0
  O  O22  1  0.745  0.112  0.920  1.0
  O  O23  1  0.255  0.387  0.421  1.0
  O  O24  1  0.255  0.112  0.920  1.0
  O  O25  1  0.745  0.387  0.421  1.0
  O  O26  1  0.754  0.889  0.081  1.0
  O  O27  1  0.245  0.613  0.580  1.0
[/CIF]
.
The material described by Pb12O8BrCl7 crystallizes in the monoclinic Pm space group. There are twelve inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to two equivalent O(3), one Cl(1), and one Cl(2) atom. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to two equivalent O(4), one Cl(1), and one Cl(2) atom. In the third Pb site, Pb(3) is bonded in a 2-coordinate geometry to two equivalent O(1), two equivalent Br(1), one Cl(3), and one Cl(4) atom. In the fourth Pb site, Pb(4) is bonded in a 2-coordinate geometry to two equivalent O(2), one Cl(3), and one Cl(4) atom. In the fifth Pb site, Pb(5) is bonded in a distorted L-shaped geometry to two equivalent O(1), one Br(1), and one Cl(1) atom. In the sixth Pb site, Pb(6) is bonded in a 2-coordinate geometry to two equivalent O(2), one Cl(2), and one Cl(5) atom. In the seventh Pb site, Pb(7) is bonded in a 2-coordinate geometry to two equivalent O(3), one Cl(3), and one Cl(6) atom. In the eighth Pb site, Pb(8) is bonded in a 2-coordinate geometry to two equivalent O(4), one Cl(4), and one Cl(7) atom. In the ninth Pb site, Pb(9) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the tenth Pb site, Pb(10) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. In the eleventh Pb site, Pb(11) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the twelfth Pb site, Pb(12) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Pb(11), one Pb(3), one Pb(5), and one Pb(9) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O site, O(2) is bonded to one Pb(10), one Pb(12), one Pb(4), and one Pb(6) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O site, O(3) is bonded to one Pb(1), one Pb(11), one Pb(7), and one Pb(9) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O site, O(4) is bonded to one Pb(10), one Pb(12), one Pb(2), and one Pb(8) atom to form a mixture of corner and edge-sharing OPb4 tetrahedra. Br(1) is bonded in a 3-coordinate geometry to one Pb(5) and two equivalent Pb(3) atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one Pb(5) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Pb(6) atom. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Pb(3), one Pb(4), and one Pb(7) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Pb(3), one Pb(4), and one Pb(8) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Pb(6) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Pb(7) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Pb(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pb12BrCl7O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   9.796
_cell_length_c   12.098
_cell_angle_alpha   89.904
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   703.785
_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  0.500  0.293  0.936  1.0
  Pb  Pb1  1  0.500  0.207  0.438  1.0
  Pb  Pb2  1  0.000  0.708  0.061  1.0
  Pb  Pb3  1  0.000  0.793  0.562  1.0
  Pb  Pb4  1  0.500  0.873  0.218  1.0
  Pb  Pb5  1  0.500  0.634  0.717  1.0
  Pb  Pb6  1  0.000  0.134  0.783  1.0
  Pb  Pb7  1  0.000  0.366  0.284  1.0
  Pb  Pb8  1  0.500  0.920  0.920  1.0
  Pb  Pb9  1  0.500  0.580  0.420  1.0
  Pb  Pb10  1  0.000  0.081  0.080  1.0
  Pb  Pb11  1  0.000  0.420  0.581  1.0
  Br  Br12  1  0.500  0.572  0.132  1.0
  Cl  Cl13  1  0.500  0.190  0.191  1.0
  Cl  Cl14  1  0.500  0.308  0.690  1.0
  Cl  Cl15  1  0.000  0.808  0.809  1.0
  Cl  Cl16  1  0.000  0.692  0.310  1.0
  Cl  Cl17  1  0.500  0.916  0.635  1.0
  Cl  Cl18  1  0.000  0.417  0.865  1.0
  Cl  Cl19  1  0.000  0.083  0.365  1.0
  O  O20  1  0.246  0.889  0.081  1.0
  O  O21  1  0.755  0.613  0.580  1.0
  O  O22  1  0.745  0.112  0.920  1.0
  O  O23  1  0.255  0.387  0.421  1.0
  O  O24  1  0.255  0.112  0.920  1.0
  O  O25  1  0.745  0.387  0.421  1.0
  O  O26  1  0.754  0.889  0.081  1.0
  O  O27  1  0.245  0.613  0.580  1.0
[/CIF]
.