data_Mg3B(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75
_cell_length_b   8.75
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3B(OF)3
_chemical_formula_sum   'Mg6 B2 O6 F6'
_cell_volume   202.43
_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  Mg8  1  0.08  0.22  0.76  1.0
  Mg  Mg9  1  0.01  0.55  0.76  1.0
  Mg  Mg10  1  0.03  0.8  0.76  1.0
  Mg  Mg11  1  0.34  0.78  0.29  1.0
  Mg  Mg12  1  0.36  0.02  0.29  1.0
  Mg  Mg13  1  0.3  0.35  0.29  1.0
  B  B0  1  0.0  0.05  0.76  1.0
  B  B1  1  0.37  0.52  0.29  1.0
  O  O14  1  0.06  0.16  0.76  1.0
  O  O15  1  0.7  0.57  0.76  1.0
  O  O16  1  0.24  0.41  0.76  1.0
  O  O17  1  0.14  0.16  0.29  1.0
  O  O18  1  0.67  0.0  0.29  1.0
  O  O19  1  0.31  0.41  0.29  1.0
  F  F2  1  0.53  0.68  0.76  1.0
  F  F3  1  0.69  0.58  0.76  1.0
  F  F4  1  0.9  0.32  0.76  1.0
  F  F5  1  0.48  0.26  0.29  1.0
  F  F6  1  0.68  0.99  0.29  1.0
  F  F7  1  0.84  0.9  0.29  1.0

data_Mg3B(OF)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.06
_cell_length_b   8.75
_cell_length_c   8.75
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3B(OF)3
_chemical_formula_sum   'Mg6 B2 O6 F6'
_cell_volume   202.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.26  0.11  0.06  1.0
  Mg  Mg1  2  0.26  0.16  0.49  1.0
  Mg  Mg2  2  0.26  0.17  0.74  1.0
  B  B3  2  0.26  0.19  0.24  1.0
  O  O4  2  0.26  0.12  0.12  1.0
  O  O5  2  0.26  0.49  0.72  1.0
  O  O6  2  0.26  0.95  0.87  1.0
  F  F7  2  0.26  0.29  0.97  1.0
  F  F8  2  0.26  0.49  0.71  1.0
  F  F9  2  0.26  0.66  0.61  1.0

Mg Mg Mg Mg Mg Mg B B O O O O O O F F F F F F