The material described by Pb5(PO4)3Br crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Br(1) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(1), two equivalent Pb(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. Br(1) is bonded to six equivalent Pb(1) atoms to form face-sharing BrPb6 octahedra. is represented by the CIF file [CIF]
data_P3Pb5BrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.248
_cell_length_b   10.248
_cell_length_c   7.361
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   669.541
_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
  P  P0  1  0.034  0.409  0.750  1.0
  P  P1  1  0.966  0.591  0.250  1.0
  P  P2  1  0.591  0.625  0.750  1.0
  P  P3  1  0.409  0.375  0.250  1.0
  P  P4  1  0.375  0.966  0.750  1.0
  P  P5  1  0.625  0.034  0.250  1.0
  Pb  Pb6  1  0.253  0.262  0.750  1.0
  Pb  Pb7  1  0.747  0.738  0.250  1.0
  Pb  Pb8  1  0.738  0.991  0.750  1.0
  Pb  Pb9  1  0.262  0.009  0.250  1.0
  Pb  Pb10  1  0.009  0.747  0.750  1.0
  Pb  Pb11  1  0.991  0.253  0.250  1.0
  Pb  Pb12  1  0.333  0.667  0.497  1.0
  Pb  Pb13  1  0.667  0.333  0.503  1.0
  Pb  Pb14  1  0.667  0.333  0.997  1.0
  Pb  Pb15  1  0.333  0.667  0.003  1.0
  Br  Br16  1  0.000  0.000  0.500  1.0
  Br  Br17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.482  0.139  0.750  1.0
  O  O19  1  0.518  0.861  0.250  1.0
  O  O20  1  0.861  0.342  0.750  1.0
  O  O21  1  0.139  0.658  0.250  1.0
  O  O22  1  0.658  0.518  0.750  1.0
  O  O23  1  0.342  0.482  0.250  1.0
  O  O24  1  0.119  0.587  0.750  1.0
  O  O25  1  0.881  0.413  0.250  1.0
  O  O26  1  0.413  0.532  0.750  1.0
  O  O27  1  0.587  0.468  0.250  1.0
  O  O28  1  0.468  0.881  0.750  1.0
  O  O29  1  0.532  0.119  0.250  1.0
  O  O30  1  0.091  0.362  0.579  1.0
  O  O31  1  0.909  0.638  0.421  1.0
  O  O32  1  0.638  0.729  0.579  1.0
  O  O33  1  0.909  0.638  0.079  1.0
  O  O34  1  0.362  0.271  0.421  1.0
  O  O35  1  0.091  0.362  0.921  1.0
  O  O36  1  0.271  0.909  0.579  1.0
  O  O37  1  0.362  0.271  0.079  1.0
  O  O38  1  0.729  0.091  0.421  1.0
  O  O39  1  0.638  0.729  0.921  1.0
  O  O40  1  0.729  0.091  0.079  1.0
  O  O41  1  0.271  0.909  0.921  1.0
[/CIF]
.
The material described by Pb5(PO4)3Br crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Br(1) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(1), two equivalent Pb(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. Br(1) is bonded to six equivalent Pb(1) atoms to form face-sharing BrPb6 octahedra. is represented by the CIF file [CIF]
data_P3Pb5BrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.248
_cell_length_b   10.248
_cell_length_c   7.361
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   669.541
_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
  P  P0  1  0.034  0.409  0.750  1.0
  P  P1  1  0.966  0.591  0.250  1.0
  P  P2  1  0.591  0.625  0.750  1.0
  P  P3  1  0.409  0.375  0.250  1.0
  P  P4  1  0.375  0.966  0.750  1.0
  P  P5  1  0.625  0.034  0.250  1.0
  Pb  Pb6  1  0.253  0.262  0.750  1.0
  Pb  Pb7  1  0.747  0.738  0.250  1.0
  Pb  Pb8  1  0.738  0.991  0.750  1.0
  Pb  Pb9  1  0.262  0.009  0.250  1.0
  Pb  Pb10  1  0.009  0.747  0.750  1.0
  Pb  Pb11  1  0.991  0.253  0.250  1.0
  Pb  Pb12  1  0.333  0.667  0.497  1.0
  Pb  Pb13  1  0.667  0.333  0.503  1.0
  Pb  Pb14  1  0.667  0.333  0.997  1.0
  Pb  Pb15  1  0.333  0.667  0.003  1.0
  Br  Br16  1  0.000  0.000  0.500  1.0
  Br  Br17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.482  0.139  0.750  1.0
  O  O19  1  0.518  0.861  0.250  1.0
  O  O20  1  0.861  0.342  0.750  1.0
  O  O21  1  0.139  0.658  0.250  1.0
  O  O22  1  0.658  0.518  0.750  1.0
  O  O23  1  0.342  0.482  0.250  1.0
  O  O24  1  0.119  0.587  0.750  1.0
  O  O25  1  0.881  0.413  0.250  1.0
  O  O26  1  0.413  0.532  0.750  1.0
  O  O27  1  0.587  0.468  0.250  1.0
  O  O28  1  0.468  0.881  0.750  1.0
  O  O29  1  0.532  0.119  0.250  1.0
  O  O30  1  0.091  0.362  0.579  1.0
  O  O31  1  0.909  0.638  0.421  1.0
  O  O32  1  0.638  0.729  0.579  1.0
  O  O33  1  0.909  0.638  0.079  1.0
  O  O34  1  0.362  0.271  0.421  1.0
  O  O35  1  0.091  0.362  0.921  1.0
  O  O36  1  0.271  0.909  0.579  1.0
  O  O37  1  0.362  0.271  0.079  1.0
  O  O38  1  0.729  0.091  0.421  1.0
  O  O39  1  0.638  0.729  0.921  1.0
  O  O40  1  0.729  0.091  0.079  1.0
  O  O41  1  0.271  0.909  0.921  1.0
[/CIF]
.