The material described by Pb5As3O12Br 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 5-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. As(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 As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Pb(1), two equivalent Pb(2), and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one As(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_As3Pb5BrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.577
_cell_length_b   10.577
_cell_length_c   7.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   725.165
_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
  As  As0  1  0.030  0.409  0.250  1.0
  As  As1  1  0.970  0.591  0.750  1.0
  As  As2  1  0.591  0.621  0.250  1.0
  As  As3  1  0.409  0.379  0.750  1.0
  As  As4  1  0.379  0.970  0.250  1.0
  As  As5  1  0.621  0.030  0.750  1.0
  Pb  Pb6  1  0.245  0.263  0.250  1.0
  Pb  Pb7  1  0.755  0.737  0.750  1.0
  Pb  Pb8  1  0.737  0.982  0.250  1.0
  Pb  Pb9  1  0.263  0.018  0.750  1.0
  Pb  Pb10  1  0.018  0.755  0.250  1.0
  Pb  Pb11  1  0.982  0.245  0.750  1.0
  Pb  Pb12  1  0.333  0.667  0.995  1.0
  Pb  Pb13  1  0.667  0.333  0.005  1.0
  Pb  Pb14  1  0.667  0.333  0.495  1.0
  Pb  Pb15  1  0.333  0.667  0.505  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.495  0.156  0.250  1.0
  O  O19  1  0.505  0.844  0.750  1.0
  O  O20  1  0.844  0.340  0.250  1.0
  O  O21  1  0.156  0.660  0.750  1.0
  O  O22  1  0.660  0.505  0.250  1.0
  O  O23  1  0.340  0.495  0.750  1.0
  O  O24  1  0.125  0.600  0.250  1.0
  O  O25  1  0.875  0.400  0.750  1.0
  O  O26  1  0.400  0.526  0.250  1.0
  O  O27  1  0.600  0.474  0.750  1.0
  O  O28  1  0.474  0.875  0.250  1.0
  O  O29  1  0.526  0.125  0.750  1.0
  O  O30  1  0.094  0.358  0.067  1.0
  O  O31  1  0.906  0.642  0.933  1.0
  O  O32  1  0.642  0.736  0.067  1.0
  O  O33  1  0.906  0.642  0.567  1.0
  O  O34  1  0.358  0.264  0.933  1.0
  O  O35  1  0.094  0.358  0.433  1.0
  O  O36  1  0.264  0.906  0.067  1.0
  O  O37  1  0.358  0.264  0.567  1.0
  O  O38  1  0.736  0.094  0.933  1.0
  O  O39  1  0.642  0.736  0.433  1.0
  O  O40  1  0.736  0.094  0.567  1.0
  O  O41  1  0.264  0.906  0.433  1.0
[/CIF]
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The material described by Pb5As3O12Br 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 5-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. As(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 As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Pb(1), two equivalent Pb(2), and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one As(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_As3Pb5BrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.577
_cell_length_b   10.577
_cell_length_c   7.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   725.165
_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
  As  As0  1  0.030  0.409  0.250  1.0
  As  As1  1  0.970  0.591  0.750  1.0
  As  As2  1  0.591  0.621  0.250  1.0
  As  As3  1  0.409  0.379  0.750  1.0
  As  As4  1  0.379  0.970  0.250  1.0
  As  As5  1  0.621  0.030  0.750  1.0
  Pb  Pb6  1  0.245  0.263  0.250  1.0
  Pb  Pb7  1  0.755  0.737  0.750  1.0
  Pb  Pb8  1  0.737  0.982  0.250  1.0
  Pb  Pb9  1  0.263  0.018  0.750  1.0
  Pb  Pb10  1  0.018  0.755  0.250  1.0
  Pb  Pb11  1  0.982  0.245  0.750  1.0
  Pb  Pb12  1  0.333  0.667  0.995  1.0
  Pb  Pb13  1  0.667  0.333  0.005  1.0
  Pb  Pb14  1  0.667  0.333  0.495  1.0
  Pb  Pb15  1  0.333  0.667  0.505  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.495  0.156  0.250  1.0
  O  O19  1  0.505  0.844  0.750  1.0
  O  O20  1  0.844  0.340  0.250  1.0
  O  O21  1  0.156  0.660  0.750  1.0
  O  O22  1  0.660  0.505  0.250  1.0
  O  O23  1  0.340  0.495  0.750  1.0
  O  O24  1  0.125  0.600  0.250  1.0
  O  O25  1  0.875  0.400  0.750  1.0
  O  O26  1  0.400  0.526  0.250  1.0
  O  O27  1  0.600  0.474  0.750  1.0
  O  O28  1  0.474  0.875  0.250  1.0
  O  O29  1  0.526  0.125  0.750  1.0
  O  O30  1  0.094  0.358  0.067  1.0
  O  O31  1  0.906  0.642  0.933  1.0
  O  O32  1  0.642  0.736  0.067  1.0
  O  O33  1  0.906  0.642  0.567  1.0
  O  O34  1  0.358  0.264  0.933  1.0
  O  O35  1  0.094  0.358  0.433  1.0
  O  O36  1  0.264  0.906  0.067  1.0
  O  O37  1  0.358  0.264  0.567  1.0
  O  O38  1  0.736  0.094  0.933  1.0
  O  O39  1  0.642  0.736  0.433  1.0
  O  O40  1  0.736  0.094  0.567  1.0
  O  O41  1  0.264  0.906  0.433  1.0
[/CIF]
.