The material described by MgBPO6 crystallizes in the trigonal P3_121 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Mg(2)O6 octahedra. In the second Mg site, Mg(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Mg(1)O6 octahedra. B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Mg(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one B(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(2) and one B(1) atom. In the fifth O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one P(1) atom. is represented by the CIF file [CIF]
data_MgBPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.593
_cell_length_b   7.593
_cell_length_c   12.667
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   632.475
_cell_formula_units_Z   6
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
  Mg  Mg0  1  0.000  0.875  0.667  1.0
  Mg  Mg1  1  0.875  0.000  0.333  1.0
  Mg  Mg2  1  0.125  0.125  0.000  1.0
  Mg  Mg3  1  0.000  0.764  0.167  1.0
  Mg  Mg4  1  0.764  0.000  0.833  1.0
  Mg  Mg5  1  0.236  0.236  0.500  1.0
  B  B6  1  0.435  0.752  0.456  1.0
  B  B7  1  0.317  0.565  0.122  1.0
  B  B8  1  0.248  0.683  0.789  1.0
  B  B9  1  0.565  0.317  0.878  1.0
  B  B10  1  0.752  0.435  0.544  1.0
  B  B11  1  0.683  0.248  0.211  1.0
  P  P12  1  0.322  0.254  0.239  1.0
  P  P13  1  0.932  0.678  0.905  1.0
  P  P14  1  0.746  0.068  0.572  1.0
  P  P15  1  0.678  0.932  0.095  1.0
  P  P16  1  0.254  0.322  0.761  1.0
  P  P17  1  0.068  0.746  0.428  1.0
  O  O18  1  0.194  0.640  0.170  1.0
  O  O19  1  0.446  0.806  0.836  1.0
  O  O20  1  0.360  0.554  0.503  1.0
  O  O21  1  0.806  0.446  0.164  1.0
  O  O22  1  0.640  0.194  0.830  1.0
  O  O23  1  0.554  0.360  0.497  1.0
  O  O24  1  0.517  0.248  0.272  1.0
  O  O25  1  0.731  0.483  0.938  1.0
  O  O26  1  0.752  0.269  0.605  1.0
  O  O27  1  0.483  0.731  0.062  1.0
  O  O28  1  0.248  0.517  0.728  1.0
  O  O29  1  0.269  0.752  0.395  1.0
  O  O30  1  0.111  0.906  0.514  1.0
  O  O31  1  0.795  0.889  0.181  1.0
  O  O32  1  0.094  0.205  0.848  1.0
  O  O33  1  0.889  0.795  0.819  1.0
  O  O34  1  0.906  0.111  0.486  1.0
  O  O35  1  0.205  0.094  0.152  1.0
  O  O36  1  0.982  0.789  0.329  1.0
  O  O37  1  0.807  0.018  0.995  1.0
  O  O38  1  0.211  0.193  0.662  1.0
  O  O39  1  0.018  0.807  0.005  1.0
  O  O40  1  0.789  0.982  0.671  1.0
  O  O41  1  0.193  0.211  0.338  1.0
  O  O42  1  0.755  0.588  0.611  1.0
  O  O43  1  0.833  0.245  0.278  1.0
  O  O44  1  0.412  0.167  0.944  1.0
  O  O45  1  0.245  0.833  0.722  1.0
  O  O46  1  0.588  0.755  0.389  1.0
  O  O47  1  0.167  0.412  0.056  1.0
  O  O48  1  0.926  0.526  0.470  1.0
  O  O49  1  0.600  0.074  0.137  1.0
  O  O50  1  0.474  0.400  0.803  1.0
  O  O51  1  0.074  0.600  0.863  1.0
  O  O52  1  0.526  0.926  0.530  1.0
  O  O53  1  0.400  0.474  0.197  1.0
[/CIF]
.
The material described by MgBPO6 crystallizes in the trigonal P3_121 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Mg(2)O6 octahedra. In the second Mg site, Mg(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Mg(1)O6 octahedra. B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Mg(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one B(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(2) and one B(1) atom. In the fifth O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one P(1) atom. is represented by the CIF file [CIF]
data_MgBPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.593
_cell_length_b   7.593
_cell_length_c   12.667
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   632.475
_cell_formula_units_Z   6
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
  Mg  Mg0  1  0.000  0.875  0.667  1.0
  Mg  Mg1  1  0.875  0.000  0.333  1.0
  Mg  Mg2  1  0.125  0.125  0.000  1.0
  Mg  Mg3  1  0.000  0.764  0.167  1.0
  Mg  Mg4  1  0.764  0.000  0.833  1.0
  Mg  Mg5  1  0.236  0.236  0.500  1.0
  B  B6  1  0.435  0.752  0.456  1.0
  B  B7  1  0.317  0.565  0.122  1.0
  B  B8  1  0.248  0.683  0.789  1.0
  B  B9  1  0.565  0.317  0.878  1.0
  B  B10  1  0.752  0.435  0.544  1.0
  B  B11  1  0.683  0.248  0.211  1.0
  P  P12  1  0.322  0.254  0.239  1.0
  P  P13  1  0.932  0.678  0.905  1.0
  P  P14  1  0.746  0.068  0.572  1.0
  P  P15  1  0.678  0.932  0.095  1.0
  P  P16  1  0.254  0.322  0.761  1.0
  P  P17  1  0.068  0.746  0.428  1.0
  O  O18  1  0.194  0.640  0.170  1.0
  O  O19  1  0.446  0.806  0.836  1.0
  O  O20  1  0.360  0.554  0.503  1.0
  O  O21  1  0.806  0.446  0.164  1.0
  O  O22  1  0.640  0.194  0.830  1.0
  O  O23  1  0.554  0.360  0.497  1.0
  O  O24  1  0.517  0.248  0.272  1.0
  O  O25  1  0.731  0.483  0.938  1.0
  O  O26  1  0.752  0.269  0.605  1.0
  O  O27  1  0.483  0.731  0.062  1.0
  O  O28  1  0.248  0.517  0.728  1.0
  O  O29  1  0.269  0.752  0.395  1.0
  O  O30  1  0.111  0.906  0.514  1.0
  O  O31  1  0.795  0.889  0.181  1.0
  O  O32  1  0.094  0.205  0.848  1.0
  O  O33  1  0.889  0.795  0.819  1.0
  O  O34  1  0.906  0.111  0.486  1.0
  O  O35  1  0.205  0.094  0.152  1.0
  O  O36  1  0.982  0.789  0.329  1.0
  O  O37  1  0.807  0.018  0.995  1.0
  O  O38  1  0.211  0.193  0.662  1.0
  O  O39  1  0.018  0.807  0.005  1.0
  O  O40  1  0.789  0.982  0.671  1.0
  O  O41  1  0.193  0.211  0.338  1.0
  O  O42  1  0.755  0.588  0.611  1.0
  O  O43  1  0.833  0.245  0.278  1.0
  O  O44  1  0.412  0.167  0.944  1.0
  O  O45  1  0.245  0.833  0.722  1.0
  O  O46  1  0.588  0.755  0.389  1.0
  O  O47  1  0.167  0.412  0.056  1.0
  O  O48  1  0.926  0.526  0.470  1.0
  O  O49  1  0.600  0.074  0.137  1.0
  O  O50  1  0.474  0.400  0.803  1.0
  O  O51  1  0.074  0.600  0.863  1.0
  O  O52  1  0.526  0.926  0.530  1.0
  O  O53  1  0.400  0.474  0.197  1.0
[/CIF]
.