The material described by Ba5(PO4)3Cl 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 Cl(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. Cl(1) is bonded to six equivalent Ba(2) atoms to form face-sharing ClBa6 octahedra. is represented by the CIF card [CIF]
data_Ba5P3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.439
_cell_length_b   10.439
_cell_length_c   7.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   731.140
_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  0.000  1.0
  Ba  Ba1  1  0.753  0.740  0.750  1.0
  Ba  Ba2  1  0.247  0.260  0.250  1.0
  Ba  Ba3  1  0.260  0.013  0.750  1.0
  Ba  Ba4  1  0.013  0.753  0.250  1.0
  Ba  Ba5  1  0.333  0.667  0.500  1.0
  Ba  Ba6  1  0.667  0.333  0.500  1.0
  Ba  Ba7  1  0.987  0.247  0.750  1.0
  Ba  Ba8  1  0.740  0.987  0.250  1.0
  Ba  Ba9  1  0.333  0.667  1.000  1.0
  P  P10  1  0.594  0.965  0.750  1.0
  P  P11  1  0.372  0.406  0.750  1.0
  P  P12  1  0.628  0.594  0.250  1.0
  P  P13  1  0.406  0.035  0.250  1.0
  P  P14  1  0.965  0.372  0.250  1.0
  P  P15  1  0.035  0.628  0.750  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.085  0.729  0.587  1.0
  O  O19  1  0.356  0.085  0.087  1.0
  O  O20  1  0.522  0.659  0.250  1.0
  O  O21  1  0.478  0.341  0.750  1.0
  O  O22  1  0.915  0.271  0.413  1.0
  O  O23  1  0.341  0.864  0.250  1.0
  O  O24  1  0.463  0.580  0.750  1.0
  O  O25  1  0.271  0.356  0.587  1.0
  O  O26  1  0.864  0.522  0.750  1.0
  O  O27  1  0.729  0.644  0.087  1.0
  O  O28  1  0.420  0.883  0.750  1.0
  O  O29  1  0.915  0.271  0.087  1.0
  O  O30  1  0.644  0.915  0.913  1.0
  O  O31  1  0.580  0.117  0.250  1.0
  O  O32  1  0.537  0.420  0.250  1.0
  O  O33  1  0.883  0.463  0.250  1.0
  O  O34  1  0.644  0.915  0.587  1.0
  O  O35  1  0.356  0.085  0.413  1.0
  O  O36  1  0.659  0.136  0.750  1.0
  O  O37  1  0.117  0.537  0.750  1.0
  O  O38  1  0.271  0.356  0.913  1.0
  O  O39  1  0.729  0.644  0.413  1.0
  O  O40  1  0.085  0.729  0.913  1.0
  O  O41  1  0.136  0.478  0.250  1.0
[/CIF]
.
The material described by Ba5(PO4)3Cl 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 Cl(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. Cl(1) is bonded to six equivalent Ba(2) atoms to form face-sharing ClBa6 octahedra. is represented by the CIF card [CIF]
data_Ba5P3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.439
_cell_length_b   10.439
_cell_length_c   7.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   731.140
_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  0.000  1.0
  Ba  Ba1  1  0.753  0.740  0.750  1.0
  Ba  Ba2  1  0.247  0.260  0.250  1.0
  Ba  Ba3  1  0.260  0.013  0.750  1.0
  Ba  Ba4  1  0.013  0.753  0.250  1.0
  Ba  Ba5  1  0.333  0.667  0.500  1.0
  Ba  Ba6  1  0.667  0.333  0.500  1.0
  Ba  Ba7  1  0.987  0.247  0.750  1.0
  Ba  Ba8  1  0.740  0.987  0.250  1.0
  Ba  Ba9  1  0.333  0.667  1.000  1.0
  P  P10  1  0.594  0.965  0.750  1.0
  P  P11  1  0.372  0.406  0.750  1.0
  P  P12  1  0.628  0.594  0.250  1.0
  P  P13  1  0.406  0.035  0.250  1.0
  P  P14  1  0.965  0.372  0.250  1.0
  P  P15  1  0.035  0.628  0.750  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.085  0.729  0.587  1.0
  O  O19  1  0.356  0.085  0.087  1.0
  O  O20  1  0.522  0.659  0.250  1.0
  O  O21  1  0.478  0.341  0.750  1.0
  O  O22  1  0.915  0.271  0.413  1.0
  O  O23  1  0.341  0.864  0.250  1.0
  O  O24  1  0.463  0.580  0.750  1.0
  O  O25  1  0.271  0.356  0.587  1.0
  O  O26  1  0.864  0.522  0.750  1.0
  O  O27  1  0.729  0.644  0.087  1.0
  O  O28  1  0.420  0.883  0.750  1.0
  O  O29  1  0.915  0.271  0.087  1.0
  O  O30  1  0.644  0.915  0.913  1.0
  O  O31  1  0.580  0.117  0.250  1.0
  O  O32  1  0.537  0.420  0.250  1.0
  O  O33  1  0.883  0.463  0.250  1.0
  O  O34  1  0.644  0.915  0.587  1.0
  O  O35  1  0.356  0.085  0.413  1.0
  O  O36  1  0.659  0.136  0.750  1.0
  O  O37  1  0.117  0.537  0.750  1.0
  O  O38  1  0.271  0.356  0.913  1.0
  O  O39  1  0.729  0.644  0.413  1.0
  O  O40  1  0.085  0.729  0.913  1.0
  O  O41  1  0.136  0.478  0.250  1.0
[/CIF]
.