The material structure described by Pb2Ba3(BO3)3Br crystallizes in the orthorhombic C222_1 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(3), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one Br(1) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(4) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), one O(5), and one Br(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one B(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one B(1), and one Pb(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one B(2), and one Pb(1) atom. Br(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Pb(1) atoms to form distorted corner-sharing BrBa3Pb2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba3B3Pb2BrO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.864
_cell_length_b   8.864
_cell_length_c   8.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.517
_symmetry_Int_Tables_number   1
_cell_volume   613.981
_cell_formula_units_Z   2
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  0.761  0.761  0.000  1.0
  Ba  Ba1  1  0.239  0.239  0.500  1.0
  Ba  Ba2  1  0.649  0.351  0.250  1.0
  Ba  Ba3  1  0.351  0.649  0.750  1.0
  Ba  Ba4  1  0.652  0.348  0.750  1.0
  Ba  Ba5  1  0.348  0.652  0.250  1.0
  B  B6  1  0.380  0.380  0.000  1.0
  B  B7  1  0.620  0.620  0.500  1.0
  B  B8  1  0.430  0.994  0.457  1.0
  B  B9  1  0.994  0.430  0.543  1.0
  B  B10  1  0.570  0.006  0.957  1.0
  B  B11  1  0.006  0.570  0.043  1.0
  Pb  Pb12  1  0.270  0.033  0.084  1.0
  Pb  Pb13  1  0.033  0.270  0.916  1.0
  Pb  Pb14  1  0.730  0.967  0.584  1.0
  Pb  Pb15  1  0.967  0.730  0.416  1.0
  Br  Br16  1  0.085  0.915  0.750  1.0
  Br  Br17  1  0.915  0.085  0.250  1.0
  O  O18  1  0.532  0.139  0.011  1.0
  O  O19  1  0.139  0.532  0.989  1.0
  O  O20  1  0.468  0.861  0.511  1.0
  O  O21  1  0.861  0.468  0.489  1.0
  O  O22  1  0.859  0.480  0.995  1.0
  O  O23  1  0.480  0.859  0.005  1.0
  O  O24  1  0.141  0.520  0.495  1.0
  O  O25  1  0.520  0.141  0.505  1.0
  O  O26  1  0.510  0.510  0.000  1.0
  O  O27  1  0.490  0.490  0.500  1.0
  O  O28  1  0.323  0.310  0.150  1.0
  O  O29  1  0.310  0.323  0.850  1.0
  O  O30  1  0.677  0.690  0.650  1.0
  O  O31  1  0.690  0.677  0.350  1.0
  O  O32  1  0.301  0.975  0.355  1.0
  O  O33  1  0.975  0.301  0.645  1.0
  O  O34  1  0.699  0.025  0.855  1.0
  O  O35  1  0.025  0.699  0.145  1.0
[/CIF]
.
The material structure described by Pb2Ba3(BO3)3Br crystallizes in the orthorhombic C222_1 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(3), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one Br(1) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(4) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), one O(5), and one Br(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one B(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one B(1), and one Pb(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one B(2), and one Pb(1) atom. Br(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Pb(1) atoms to form distorted corner-sharing BrBa3Pb2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba3B3Pb2BrO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.864
_cell_length_b   8.864
_cell_length_c   8.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.517
_symmetry_Int_Tables_number   1
_cell_volume   613.981
_cell_formula_units_Z   2
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  0.761  0.761  0.000  1.0
  Ba  Ba1  1  0.239  0.239  0.500  1.0
  Ba  Ba2  1  0.649  0.351  0.250  1.0
  Ba  Ba3  1  0.351  0.649  0.750  1.0
  Ba  Ba4  1  0.652  0.348  0.750  1.0
  Ba  Ba5  1  0.348  0.652  0.250  1.0
  B  B6  1  0.380  0.380  0.000  1.0
  B  B7  1  0.620  0.620  0.500  1.0
  B  B8  1  0.430  0.994  0.457  1.0
  B  B9  1  0.994  0.430  0.543  1.0
  B  B10  1  0.570  0.006  0.957  1.0
  B  B11  1  0.006  0.570  0.043  1.0
  Pb  Pb12  1  0.270  0.033  0.084  1.0
  Pb  Pb13  1  0.033  0.270  0.916  1.0
  Pb  Pb14  1  0.730  0.967  0.584  1.0
  Pb  Pb15  1  0.967  0.730  0.416  1.0
  Br  Br16  1  0.085  0.915  0.750  1.0
  Br  Br17  1  0.915  0.085  0.250  1.0
  O  O18  1  0.532  0.139  0.011  1.0
  O  O19  1  0.139  0.532  0.989  1.0
  O  O20  1  0.468  0.861  0.511  1.0
  O  O21  1  0.861  0.468  0.489  1.0
  O  O22  1  0.859  0.480  0.995  1.0
  O  O23  1  0.480  0.859  0.005  1.0
  O  O24  1  0.141  0.520  0.495  1.0
  O  O25  1  0.520  0.141  0.505  1.0
  O  O26  1  0.510  0.510  0.000  1.0
  O  O27  1  0.490  0.490  0.500  1.0
  O  O28  1  0.323  0.310  0.150  1.0
  O  O29  1  0.310  0.323  0.850  1.0
  O  O30  1  0.677  0.690  0.650  1.0
  O  O31  1  0.690  0.677  0.350  1.0
  O  O32  1  0.301  0.975  0.355  1.0
  O  O33  1  0.975  0.301  0.645  1.0
  O  O34  1  0.699  0.025  0.855  1.0
  O  O35  1  0.025  0.699  0.145  1.0
[/CIF]
.