The material described by NH4BPO4F crystallizes in the cubic P2_13 space group. The structure consists of four ammonium molecules inside a BPO4F framework. In the BPO4F framework, B(1) is bonded to three equivalent O(1) and one F(1) atom to form BO3F tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent B(1)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one P(1) atom. F(1) is bonded in a single-bond geometry to one B(1) atom. is represented by the CIF file [CIF]
data_BPH4NO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.708
_cell_length_b   7.708
_cell_length_c   7.708
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.888
_cell_formula_units_Z   4
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
  B  B0  1  0.134  0.634  0.866  1.0
  B  B1  1  0.634  0.866  0.134  1.0
  B  B2  1  0.866  0.134  0.634  1.0
  B  B3  1  0.366  0.366  0.366  1.0
  P  P4  1  0.902  0.902  0.902  1.0
  P  P5  1  0.098  0.402  0.598  1.0
  P  P6  1  0.402  0.598  0.098  1.0
  P  P7  1  0.598  0.098  0.402  1.0
  H  H8  1  0.084  0.750  0.394  1.0
  H  H9  1  0.606  0.584  0.750  1.0
  H  H10  1  0.250  0.106  0.916  1.0
  H  H11  1  0.584  0.750  0.606  1.0
  H  H12  1  0.106  0.916  0.250  1.0
  H  H13  1  0.750  0.394  0.084  1.0
  H  H14  1  0.916  0.250  0.106  1.0
  H  H15  1  0.394  0.084  0.750  1.0
  H  H16  1  0.750  0.606  0.584  1.0
  H  H17  1  0.416  0.250  0.894  1.0
  H  H18  1  0.894  0.416  0.250  1.0
  H  H19  1  0.250  0.894  0.416  1.0
  H  H20  1  0.045  0.955  0.455  1.0
  H  H21  1  0.545  0.545  0.545  1.0
  H  H22  1  0.455  0.045  0.955  1.0
  H  H23  1  0.955  0.455  0.045  1.0
  N  N24  1  0.122  0.878  0.378  1.0
  N  N25  1  0.622  0.622  0.622  1.0
  N  N26  1  0.378  0.122  0.878  1.0
  N  N27  1  0.878  0.378  0.122  1.0
  O  O28  1  0.959  0.707  0.889  1.0
  O  O29  1  0.111  0.459  0.793  1.0
  O  O30  1  0.207  0.611  0.041  1.0
  O  O31  1  0.459  0.793  0.111  1.0
  O  O32  1  0.611  0.041  0.207  1.0
  O  O33  1  0.707  0.889  0.959  1.0
  O  O34  1  0.041  0.207  0.611  1.0
  O  O35  1  0.889  0.959  0.707  1.0
  O  O36  1  0.793  0.111  0.459  1.0
  O  O37  1  0.541  0.293  0.389  1.0
  O  O38  1  0.389  0.541  0.293  1.0
  O  O39  1  0.293  0.389  0.541  1.0
  O  O40  1  0.015  0.015  0.015  1.0
  O  O41  1  0.985  0.515  0.485  1.0
  O  O42  1  0.515  0.485  0.985  1.0
  O  O43  1  0.485  0.985  0.515  1.0
  F  F44  1  0.240  0.740  0.760  1.0
  F  F45  1  0.740  0.760  0.240  1.0
  F  F46  1  0.760  0.240  0.740  1.0
  F  F47  1  0.260  0.260  0.260  1.0
[/CIF]
.
The material described by NH4BPO4F crystallizes in the cubic P2_13 space group. The structure consists of four ammonium molecules inside a BPO4F framework. In the BPO4F framework, B(1) is bonded to three equivalent O(1) and one F(1) atom to form BO3F tetrahedra that share corners with three equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent B(1)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one P(1) atom. F(1) is bonded in a single-bond geometry to one B(1) atom. is represented by the CIF file [CIF]
data_BPH4NO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.708
_cell_length_b   7.708
_cell_length_c   7.708
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.888
_cell_formula_units_Z   4
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
  B  B0  1  0.134  0.634  0.866  1.0
  B  B1  1  0.634  0.866  0.134  1.0
  B  B2  1  0.866  0.134  0.634  1.0
  B  B3  1  0.366  0.366  0.366  1.0
  P  P4  1  0.902  0.902  0.902  1.0
  P  P5  1  0.098  0.402  0.598  1.0
  P  P6  1  0.402  0.598  0.098  1.0
  P  P7  1  0.598  0.098  0.402  1.0
  H  H8  1  0.084  0.750  0.394  1.0
  H  H9  1  0.606  0.584  0.750  1.0
  H  H10  1  0.250  0.106  0.916  1.0
  H  H11  1  0.584  0.750  0.606  1.0
  H  H12  1  0.106  0.916  0.250  1.0
  H  H13  1  0.750  0.394  0.084  1.0
  H  H14  1  0.916  0.250  0.106  1.0
  H  H15  1  0.394  0.084  0.750  1.0
  H  H16  1  0.750  0.606  0.584  1.0
  H  H17  1  0.416  0.250  0.894  1.0
  H  H18  1  0.894  0.416  0.250  1.0
  H  H19  1  0.250  0.894  0.416  1.0
  H  H20  1  0.045  0.955  0.455  1.0
  H  H21  1  0.545  0.545  0.545  1.0
  H  H22  1  0.455  0.045  0.955  1.0
  H  H23  1  0.955  0.455  0.045  1.0
  N  N24  1  0.122  0.878  0.378  1.0
  N  N25  1  0.622  0.622  0.622  1.0
  N  N26  1  0.378  0.122  0.878  1.0
  N  N27  1  0.878  0.378  0.122  1.0
  O  O28  1  0.959  0.707  0.889  1.0
  O  O29  1  0.111  0.459  0.793  1.0
  O  O30  1  0.207  0.611  0.041  1.0
  O  O31  1  0.459  0.793  0.111  1.0
  O  O32  1  0.611  0.041  0.207  1.0
  O  O33  1  0.707  0.889  0.959  1.0
  O  O34  1  0.041  0.207  0.611  1.0
  O  O35  1  0.889  0.959  0.707  1.0
  O  O36  1  0.793  0.111  0.459  1.0
  O  O37  1  0.541  0.293  0.389  1.0
  O  O38  1  0.389  0.541  0.293  1.0
  O  O39  1  0.293  0.389  0.541  1.0
  O  O40  1  0.015  0.015  0.015  1.0
  O  O41  1  0.985  0.515  0.485  1.0
  O  O42  1  0.515  0.485  0.985  1.0
  O  O43  1  0.485  0.985  0.515  1.0
  F  F44  1  0.240  0.740  0.760  1.0
  F  F45  1  0.740  0.760  0.240  1.0
  F  F46  1  0.760  0.240  0.740  1.0
  F  F47  1  0.260  0.260  0.260  1.0
[/CIF]
.