The structure described by BaPO3F crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), three equivalent O(4), and two equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(5), two equivalent O(6), three equivalent O(2), and one F(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one F(2) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2) and one P(2) atom. is represented by the CIF file [CIF]
data_BaPO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.844
_cell_length_b   9.375
_cell_length_c   9.409
_cell_angle_alpha   75.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   755.435
_cell_formula_units_Z   8
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  0.179  0.210  0.932  1.0
  Ba  Ba1  1  0.679  0.290  0.068  1.0
  Ba  Ba2  1  0.821  0.790  0.068  1.0
  Ba  Ba3  1  0.321  0.710  0.932  1.0
  Ba  Ba4  1  0.323  0.192  0.472  1.0
  Ba  Ba5  1  0.823  0.308  0.528  1.0
  Ba  Ba6  1  0.677  0.808  0.528  1.0
  Ba  Ba7  1  0.177  0.692  0.472  1.0
  P  P8  1  0.443  0.980  0.223  1.0
  P  P9  1  0.943  0.520  0.777  1.0
  P  P10  1  0.557  0.020  0.777  1.0
  P  P11  1  0.057  0.480  0.223  1.0
  P  P12  1  0.073  0.969  0.722  1.0
  P  P13  1  0.573  0.531  0.278  1.0
  P  P14  1  0.927  0.031  0.278  1.0
  P  P15  1  0.427  0.469  0.722  1.0
  O  O16  1  0.400  0.142  0.166  1.0
  O  O17  1  0.900  0.358  0.834  1.0
  O  O18  1  0.600  0.858  0.834  1.0
  O  O19  1  0.100  0.642  0.166  1.0
  O  O20  1  0.407  0.917  0.385  1.0
  O  O21  1  0.907  0.583  0.615  1.0
  O  O22  1  0.593  0.083  0.615  1.0
  O  O23  1  0.093  0.417  0.385  1.0
  O  O24  1  0.598  0.940  0.175  1.0
  O  O25  1  0.098  0.560  0.825  1.0
  O  O26  1  0.402  0.060  0.825  1.0
  O  O27  1  0.902  0.440  0.175  1.0
  O  O28  1  0.072  0.915  0.889  1.0
  O  O29  1  0.572  0.585  0.111  1.0
  O  O30  1  0.928  0.085  0.111  1.0
  O  O31  1  0.428  0.415  0.889  1.0
  O  O32  1  0.068  0.136  0.666  1.0
  O  O33  1  0.568  0.364  0.334  1.0
  O  O34  1  0.932  0.864  0.334  1.0
  O  O35  1  0.432  0.636  0.666  1.0
  O  O36  1  0.187  0.894  0.645  1.0
  O  O37  1  0.687  0.606  0.355  1.0
  O  O38  1  0.813  0.106  0.355  1.0
  O  O39  1  0.313  0.394  0.645  1.0
  F  F40  1  0.320  0.894  0.142  1.0
  F  F41  1  0.820  0.606  0.858  1.0
  F  F42  1  0.680  0.106  0.858  1.0
  F  F43  1  0.180  0.394  0.142  1.0
  F  F44  1  0.908  0.917  0.673  1.0
  F  F45  1  0.408  0.583  0.327  1.0
  F  F46  1  0.092  0.083  0.327  1.0
  F  F47  1  0.592  0.417  0.673  1.0
[/CIF]
.
The structure described by BaPO3F crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), three equivalent O(4), and two equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(5), two equivalent O(6), three equivalent O(2), and one F(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one F(2) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(2) and one P(2) atom. is represented by the CIF file [CIF]
data_BaPO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.844
_cell_length_b   9.375
_cell_length_c   9.409
_cell_angle_alpha   75.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   755.435
_cell_formula_units_Z   8
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  0.179  0.210  0.932  1.0
  Ba  Ba1  1  0.679  0.290  0.068  1.0
  Ba  Ba2  1  0.821  0.790  0.068  1.0
  Ba  Ba3  1  0.321  0.710  0.932  1.0
  Ba  Ba4  1  0.323  0.192  0.472  1.0
  Ba  Ba5  1  0.823  0.308  0.528  1.0
  Ba  Ba6  1  0.677  0.808  0.528  1.0
  Ba  Ba7  1  0.177  0.692  0.472  1.0
  P  P8  1  0.443  0.980  0.223  1.0
  P  P9  1  0.943  0.520  0.777  1.0
  P  P10  1  0.557  0.020  0.777  1.0
  P  P11  1  0.057  0.480  0.223  1.0
  P  P12  1  0.073  0.969  0.722  1.0
  P  P13  1  0.573  0.531  0.278  1.0
  P  P14  1  0.927  0.031  0.278  1.0
  P  P15  1  0.427  0.469  0.722  1.0
  O  O16  1  0.400  0.142  0.166  1.0
  O  O17  1  0.900  0.358  0.834  1.0
  O  O18  1  0.600  0.858  0.834  1.0
  O  O19  1  0.100  0.642  0.166  1.0
  O  O20  1  0.407  0.917  0.385  1.0
  O  O21  1  0.907  0.583  0.615  1.0
  O  O22  1  0.593  0.083  0.615  1.0
  O  O23  1  0.093  0.417  0.385  1.0
  O  O24  1  0.598  0.940  0.175  1.0
  O  O25  1  0.098  0.560  0.825  1.0
  O  O26  1  0.402  0.060  0.825  1.0
  O  O27  1  0.902  0.440  0.175  1.0
  O  O28  1  0.072  0.915  0.889  1.0
  O  O29  1  0.572  0.585  0.111  1.0
  O  O30  1  0.928  0.085  0.111  1.0
  O  O31  1  0.428  0.415  0.889  1.0
  O  O32  1  0.068  0.136  0.666  1.0
  O  O33  1  0.568  0.364  0.334  1.0
  O  O34  1  0.932  0.864  0.334  1.0
  O  O35  1  0.432  0.636  0.666  1.0
  O  O36  1  0.187  0.894  0.645  1.0
  O  O37  1  0.687  0.606  0.355  1.0
  O  O38  1  0.813  0.106  0.355  1.0
  O  O39  1  0.313  0.394  0.645  1.0
  F  F40  1  0.320  0.894  0.142  1.0
  F  F41  1  0.820  0.606  0.858  1.0
  F  F42  1  0.680  0.106  0.858  1.0
  F  F43  1  0.180  0.394  0.142  1.0
  F  F44  1  0.908  0.917  0.673  1.0
  F  F45  1  0.408  0.583  0.327  1.0
  F  F46  1  0.092  0.083  0.327  1.0
  F  F47  1  0.592  0.417  0.673  1.0
[/CIF]
.