The material structure described by Pb5(PO4)3Br crystallizes in the hexagonal P6_3 space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent Br(1) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Pb(2), one Pb(3), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), one Pb(3), 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   10.203
_cell_length_b   10.203
_cell_length_c   7.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   670.180
_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  0.965  0.590  0.750  1.0
  P  P1  1  0.410  0.375  0.750  1.0
  P  P2  1  0.625  0.035  0.750  1.0
  P  P3  1  0.035  0.410  0.250  1.0
  P  P4  1  0.590  0.625  0.250  1.0
  P  P5  1  0.375  0.965  0.250  1.0
  Pb  Pb6  1  0.746  0.738  0.749  1.0
  Pb  Pb7  1  0.262  0.008  0.749  1.0
  Pb  Pb8  1  0.992  0.254  0.749  1.0
  Pb  Pb9  1  0.254  0.262  0.249  1.0
  Pb  Pb10  1  0.738  0.992  0.249  1.0
  Pb  Pb11  1  0.008  0.746  0.249  1.0
  Pb  Pb12  1  0.333  0.667  0.504  1.0
  Pb  Pb13  1  0.667  0.333  0.004  1.0
  Pb  Pb14  1  0.667  0.333  0.496  1.0
  Pb  Pb15  1  0.333  0.667  0.996  1.0
  Br  Br16  1  0.000  0.000  0.990  1.0
  Br  Br17  1  0.000  0.000  0.490  1.0
  O  O18  1  0.909  0.638  0.581  1.0
  O  O19  1  0.362  0.271  0.581  1.0
  O  O20  1  0.729  0.091  0.581  1.0
  O  O21  1  0.091  0.362  0.081  1.0
  O  O22  1  0.638  0.729  0.081  1.0
  O  O23  1  0.271  0.909  0.081  1.0
  O  O24  1  0.092  0.363  0.419  1.0
  O  O25  1  0.637  0.729  0.419  1.0
  O  O26  1  0.271  0.908  0.419  1.0
  O  O27  1  0.908  0.637  0.919  1.0
  O  O28  1  0.363  0.271  0.919  1.0
  O  O29  1  0.729  0.092  0.919  1.0
  O  O30  1  0.879  0.410  0.750  1.0
  O  O31  1  0.590  0.468  0.750  1.0
  O  O32  1  0.532  0.121  0.750  1.0
  O  O33  1  0.121  0.590  0.250  1.0
  O  O34  1  0.410  0.532  0.250  1.0
  O  O35  1  0.468  0.879  0.250  1.0
  O  O36  1  0.138  0.654  0.750  1.0
  O  O37  1  0.346  0.484  0.750  1.0
  O  O38  1  0.516  0.862  0.750  1.0
  O  O39  1  0.862  0.346  0.250  1.0
  O  O40  1  0.654  0.516  0.250  1.0
  O  O41  1  0.484  0.138  0.250  1.0
[/CIF]
.
The material structure described by Pb5(PO4)3Br crystallizes in the hexagonal P6_3 space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent Br(1) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Pb(2), one Pb(3), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), one Pb(3), 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   10.203
_cell_length_b   10.203
_cell_length_c   7.434
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   670.180
_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  0.965  0.590  0.750  1.0
  P  P1  1  0.410  0.375  0.750  1.0
  P  P2  1  0.625  0.035  0.750  1.0
  P  P3  1  0.035  0.410  0.250  1.0
  P  P4  1  0.590  0.625  0.250  1.0
  P  P5  1  0.375  0.965  0.250  1.0
  Pb  Pb6  1  0.746  0.738  0.749  1.0
  Pb  Pb7  1  0.262  0.008  0.749  1.0
  Pb  Pb8  1  0.992  0.254  0.749  1.0
  Pb  Pb9  1  0.254  0.262  0.249  1.0
  Pb  Pb10  1  0.738  0.992  0.249  1.0
  Pb  Pb11  1  0.008  0.746  0.249  1.0
  Pb  Pb12  1  0.333  0.667  0.504  1.0
  Pb  Pb13  1  0.667  0.333  0.004  1.0
  Pb  Pb14  1  0.667  0.333  0.496  1.0
  Pb  Pb15  1  0.333  0.667  0.996  1.0
  Br  Br16  1  0.000  0.000  0.990  1.0
  Br  Br17  1  0.000  0.000  0.490  1.0
  O  O18  1  0.909  0.638  0.581  1.0
  O  O19  1  0.362  0.271  0.581  1.0
  O  O20  1  0.729  0.091  0.581  1.0
  O  O21  1  0.091  0.362  0.081  1.0
  O  O22  1  0.638  0.729  0.081  1.0
  O  O23  1  0.271  0.909  0.081  1.0
  O  O24  1  0.092  0.363  0.419  1.0
  O  O25  1  0.637  0.729  0.419  1.0
  O  O26  1  0.271  0.908  0.419  1.0
  O  O27  1  0.908  0.637  0.919  1.0
  O  O28  1  0.363  0.271  0.919  1.0
  O  O29  1  0.729  0.092  0.919  1.0
  O  O30  1  0.879  0.410  0.750  1.0
  O  O31  1  0.590  0.468  0.750  1.0
  O  O32  1  0.532  0.121  0.750  1.0
  O  O33  1  0.121  0.590  0.250  1.0
  O  O34  1  0.410  0.532  0.250  1.0
  O  O35  1  0.468  0.879  0.250  1.0
  O  O36  1  0.138  0.654  0.750  1.0
  O  O37  1  0.346  0.484  0.750  1.0
  O  O38  1  0.516  0.862  0.750  1.0
  O  O39  1  0.862  0.346  0.250  1.0
  O  O40  1  0.654  0.516  0.250  1.0
  O  O41  1  0.484  0.138  0.250  1.0
[/CIF]
.