The structure described by Mg3BO3F3 crystallizes in the hexagonal P6_3/m space group. Mg(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of edge and corner-sharing MgO3F3 octahedra. The corner-sharing octahedral tilt angles are 56°. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded to three equivalent Mg(1) and one B(1) atom to form a mixture of distorted edge and corner-sharing OMg3B trigonal pyramids. F(1) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_Mg3B(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.794
_cell_length_b   8.794
_cell_length_c   3.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   206.857
_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
  Mg  Mg0  1  0.367  0.031  0.250  1.0
  Mg  Mg1  1  0.031  0.663  0.750  1.0
  Mg  Mg2  1  0.633  0.969  0.750  1.0
  Mg  Mg3  1  0.663  0.633  0.250  1.0
  Mg  Mg4  1  0.969  0.337  0.250  1.0
  Mg  Mg5  1  0.337  0.367  0.750  1.0
  B  B6  1  0.333  0.667  0.250  1.0
  B  B7  1  0.667  0.333  0.750  1.0
  O  O8  1  0.450  0.846  0.250  1.0
  O  O9  1  0.846  0.396  0.750  1.0
  O  O10  1  0.396  0.550  0.250  1.0
  O  O11  1  0.604  0.450  0.750  1.0
  O  O12  1  0.550  0.154  0.750  1.0
  O  O13  1  0.154  0.604  0.250  1.0
  F  F14  1  0.700  0.790  0.750  1.0
  F  F15  1  0.210  0.910  0.750  1.0
  F  F16  1  0.300  0.210  0.250  1.0
  F  F17  1  0.910  0.700  0.250  1.0
  F  F18  1  0.790  0.090  0.250  1.0
  F  F19  1  0.090  0.300  0.750  1.0
[/CIF]
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The structure described by Mg3BO3F3 crystallizes in the hexagonal P6_3/m space group. Mg(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of edge and corner-sharing MgO3F3 octahedra. The corner-sharing octahedral tilt angles are 56°. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded to three equivalent Mg(1) and one B(1) atom to form a mixture of distorted edge and corner-sharing OMg3B trigonal pyramids. F(1) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_Mg3B(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.794
_cell_length_b   8.794
_cell_length_c   3.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   206.857
_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
  Mg  Mg0  1  0.367  0.031  0.250  1.0
  Mg  Mg1  1  0.031  0.663  0.750  1.0
  Mg  Mg2  1  0.633  0.969  0.750  1.0
  Mg  Mg3  1  0.663  0.633  0.250  1.0
  Mg  Mg4  1  0.969  0.337  0.250  1.0
  Mg  Mg5  1  0.337  0.367  0.750  1.0
  B  B6  1  0.333  0.667  0.250  1.0
  B  B7  1  0.667  0.333  0.750  1.0
  O  O8  1  0.450  0.846  0.250  1.0
  O  O9  1  0.846  0.396  0.750  1.0
  O  O10  1  0.396  0.550  0.250  1.0
  O  O11  1  0.604  0.450  0.750  1.0
  O  O12  1  0.550  0.154  0.750  1.0
  O  O13  1  0.154  0.604  0.250  1.0
  F  F14  1  0.700  0.790  0.750  1.0
  F  F15  1  0.210  0.910  0.750  1.0
  F  F16  1  0.300  0.210  0.250  1.0
  F  F17  1  0.910  0.700  0.250  1.0
  F  F18  1  0.790  0.090  0.250  1.0
  F  F19  1  0.090  0.300  0.750  1.0
[/CIF]
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