The structure described by Ba5P3O12Br crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), four equivalent O(1), and two equivalent Br(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. Br(1) is bonded to six equivalent Ba(2) atoms to form face-sharing BrBa6 octahedra. is represented by the CIF file [CIF]
data_Ba5P3BrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.523
_cell_length_b   10.523
_cell_length_c   7.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   744.686
_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  0.667  0.333  0.500  1.0
  Ba  Ba1  1  0.012  0.266  0.250  1.0
  Ba  Ba2  1  0.266  0.254  0.750  1.0
  Ba  Ba3  1  0.734  0.746  0.250  1.0
  Ba  Ba4  1  0.333  0.667  0.000  1.0
  Ba  Ba5  1  0.988  0.734  0.750  1.0
  Ba  Ba6  1  0.746  0.012  0.750  1.0
  Ba  Ba7  1  0.254  0.988  0.250  1.0
  Ba  Ba8  1  0.333  0.667  0.500  1.0
  Ba  Ba9  1  0.667  0.333  1.000  1.0
  P  P10  1  0.629  0.037  0.250  1.0
  P  P11  1  0.371  0.963  0.750  1.0
  P  P12  1  0.592  0.629  0.750  1.0
  P  P13  1  0.037  0.408  0.750  1.0
  P  P14  1  0.963  0.592  0.250  1.0
  P  P15  1  0.408  0.371  0.250  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  0.359  0.272  0.087  1.0
  O  O19  1  0.654  0.522  0.750  1.0
  O  O20  1  0.346  0.478  0.250  1.0
  O  O21  1  0.580  0.460  0.250  1.0
  O  O22  1  0.728  0.087  0.413  1.0
  O  O23  1  0.359  0.272  0.413  1.0
  O  O24  1  0.540  0.120  0.250  1.0
  O  O25  1  0.272  0.913  0.913  1.0
  O  O26  1  0.522  0.868  0.250  1.0
  O  O27  1  0.087  0.359  0.587  1.0
  O  O28  1  0.272  0.913  0.587  1.0
  O  O29  1  0.132  0.654  0.250  1.0
  O  O30  1  0.913  0.641  0.413  1.0
  O  O31  1  0.880  0.420  0.250  1.0
  O  O32  1  0.120  0.580  0.750  1.0
  O  O33  1  0.641  0.728  0.913  1.0
  O  O34  1  0.420  0.540  0.750  1.0
  O  O35  1  0.087  0.359  0.913  1.0
  O  O36  1  0.460  0.880  0.750  1.0
  O  O37  1  0.641  0.728  0.587  1.0
  O  O38  1  0.868  0.346  0.750  1.0
  O  O39  1  0.728  0.087  0.087  1.0
  O  O40  1  0.478  0.132  0.750  1.0
  O  O41  1  0.913  0.641  0.087  1.0
[/CIF]
.
The structure described by Ba5P3O12Br crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), four equivalent O(1), and two equivalent Br(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. Br(1) is bonded to six equivalent Ba(2) atoms to form face-sharing BrBa6 octahedra. is represented by the CIF file [CIF]
data_Ba5P3BrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.523
_cell_length_b   10.523
_cell_length_c   7.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   744.686
_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  0.667  0.333  0.500  1.0
  Ba  Ba1  1  0.012  0.266  0.250  1.0
  Ba  Ba2  1  0.266  0.254  0.750  1.0
  Ba  Ba3  1  0.734  0.746  0.250  1.0
  Ba  Ba4  1  0.333  0.667  0.000  1.0
  Ba  Ba5  1  0.988  0.734  0.750  1.0
  Ba  Ba6  1  0.746  0.012  0.750  1.0
  Ba  Ba7  1  0.254  0.988  0.250  1.0
  Ba  Ba8  1  0.333  0.667  0.500  1.0
  Ba  Ba9  1  0.667  0.333  1.000  1.0
  P  P10  1  0.629  0.037  0.250  1.0
  P  P11  1  0.371  0.963  0.750  1.0
  P  P12  1  0.592  0.629  0.750  1.0
  P  P13  1  0.037  0.408  0.750  1.0
  P  P14  1  0.963  0.592  0.250  1.0
  P  P15  1  0.408  0.371  0.250  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  0.359  0.272  0.087  1.0
  O  O19  1  0.654  0.522  0.750  1.0
  O  O20  1  0.346  0.478  0.250  1.0
  O  O21  1  0.580  0.460  0.250  1.0
  O  O22  1  0.728  0.087  0.413  1.0
  O  O23  1  0.359  0.272  0.413  1.0
  O  O24  1  0.540  0.120  0.250  1.0
  O  O25  1  0.272  0.913  0.913  1.0
  O  O26  1  0.522  0.868  0.250  1.0
  O  O27  1  0.087  0.359  0.587  1.0
  O  O28  1  0.272  0.913  0.587  1.0
  O  O29  1  0.132  0.654  0.250  1.0
  O  O30  1  0.913  0.641  0.413  1.0
  O  O31  1  0.880  0.420  0.250  1.0
  O  O32  1  0.120  0.580  0.750  1.0
  O  O33  1  0.641  0.728  0.913  1.0
  O  O34  1  0.420  0.540  0.750  1.0
  O  O35  1  0.087  0.359  0.913  1.0
  O  O36  1  0.460  0.880  0.750  1.0
  O  O37  1  0.641  0.728  0.587  1.0
  O  O38  1  0.868  0.346  0.750  1.0
  O  O39  1  0.728  0.087  0.087  1.0
  O  O40  1  0.478  0.132  0.750  1.0
  O  O41  1  0.913  0.641  0.087  1.0
[/CIF]
.