The material described by Ba5P3O13 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(1), 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 five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the second O site, O(5) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the fourth 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 fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Ba5P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.341
_cell_length_b   10.341
_cell_length_c   7.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   723.040
_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  0.760  0.742  0.755  1.0
  Ba  Ba1  1  0.982  0.240  0.755  1.0
  Ba  Ba2  1  0.258  0.018  0.755  1.0
  Ba  Ba3  1  0.240  0.258  0.255  1.0
  Ba  Ba4  1  0.018  0.760  0.255  1.0
  Ba  Ba5  1  0.742  0.982  0.255  1.0
  Ba  Ba6  1  0.667  0.333  0.501  1.0
  Ba  Ba7  1  0.333  0.667  0.001  1.0
  Ba  Ba8  1  0.667  0.333  0.002  1.0
  Ba  Ba9  1  0.333  0.667  0.502  1.0
  P  P10  1  0.598  0.968  0.749  1.0
  P  P11  1  0.370  0.402  0.749  1.0
  P  P12  1  0.032  0.630  0.749  1.0
  P  P13  1  0.402  0.032  0.249  1.0
  P  P14  1  0.630  0.598  0.249  1.0
  P  P15  1  0.968  0.370  0.249  1.0
  O  O16  1  0.458  0.576  0.757  1.0
  O  O17  1  0.118  0.542  0.757  1.0
  O  O18  1  0.424  0.882  0.757  1.0
  O  O19  1  0.542  0.424  0.257  1.0
  O  O20  1  0.882  0.458  0.257  1.0
  O  O21  1  0.576  0.118  0.257  1.0
  O  O22  1  0.925  0.265  0.409  1.0
  O  O23  1  0.340  0.075  0.409  1.0
  O  O24  1  0.735  0.660  0.409  1.0
  O  O25  1  0.075  0.735  0.909  1.0
  O  O26  1  0.660  0.925  0.909  1.0
  O  O27  1  0.265  0.340  0.909  1.0
  O  O28  1  0.353  0.084  0.086  1.0
  O  O29  1  0.731  0.647  0.086  1.0
  O  O30  1  0.916  0.269  0.086  1.0
  O  O31  1  0.647  0.916  0.586  1.0
  O  O32  1  0.269  0.353  0.586  1.0
  O  O33  1  0.084  0.731  0.586  1.0
  O  O34  1  0.480  0.341  0.746  1.0
  O  O35  1  0.861  0.520  0.746  1.0
  O  O36  1  0.659  0.139  0.746  1.0
  O  O37  1  0.520  0.659  0.246  1.0
  O  O38  1  0.139  0.480  0.246  1.0
  O  O39  1  0.341  0.861  0.246  1.0
  O  O40  1  0.000  0.000  0.654  1.0
  O  O41  1  0.000  0.000  0.154  1.0
[/CIF]
.
The material described by Ba5P3O13 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to three equivalent O(1), 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 five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the second O site, O(5) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(1) atom. In the fourth 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 fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Ba5P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.341
_cell_length_b   10.341
_cell_length_c   7.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   723.040
_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  0.760  0.742  0.755  1.0
  Ba  Ba1  1  0.982  0.240  0.755  1.0
  Ba  Ba2  1  0.258  0.018  0.755  1.0
  Ba  Ba3  1  0.240  0.258  0.255  1.0
  Ba  Ba4  1  0.018  0.760  0.255  1.0
  Ba  Ba5  1  0.742  0.982  0.255  1.0
  Ba  Ba6  1  0.667  0.333  0.501  1.0
  Ba  Ba7  1  0.333  0.667  0.001  1.0
  Ba  Ba8  1  0.667  0.333  0.002  1.0
  Ba  Ba9  1  0.333  0.667  0.502  1.0
  P  P10  1  0.598  0.968  0.749  1.0
  P  P11  1  0.370  0.402  0.749  1.0
  P  P12  1  0.032  0.630  0.749  1.0
  P  P13  1  0.402  0.032  0.249  1.0
  P  P14  1  0.630  0.598  0.249  1.0
  P  P15  1  0.968  0.370  0.249  1.0
  O  O16  1  0.458  0.576  0.757  1.0
  O  O17  1  0.118  0.542  0.757  1.0
  O  O18  1  0.424  0.882  0.757  1.0
  O  O19  1  0.542  0.424  0.257  1.0
  O  O20  1  0.882  0.458  0.257  1.0
  O  O21  1  0.576  0.118  0.257  1.0
  O  O22  1  0.925  0.265  0.409  1.0
  O  O23  1  0.340  0.075  0.409  1.0
  O  O24  1  0.735  0.660  0.409  1.0
  O  O25  1  0.075  0.735  0.909  1.0
  O  O26  1  0.660  0.925  0.909  1.0
  O  O27  1  0.265  0.340  0.909  1.0
  O  O28  1  0.353  0.084  0.086  1.0
  O  O29  1  0.731  0.647  0.086  1.0
  O  O30  1  0.916  0.269  0.086  1.0
  O  O31  1  0.647  0.916  0.586  1.0
  O  O32  1  0.269  0.353  0.586  1.0
  O  O33  1  0.084  0.731  0.586  1.0
  O  O34  1  0.480  0.341  0.746  1.0
  O  O35  1  0.861  0.520  0.746  1.0
  O  O36  1  0.659  0.139  0.746  1.0
  O  O37  1  0.520  0.659  0.246  1.0
  O  O38  1  0.139  0.480  0.246  1.0
  O  O39  1  0.341  0.861  0.246  1.0
  O  O40  1  0.000  0.000  0.654  1.0
  O  O41  1  0.000  0.000  0.154  1.0
[/CIF]
.