data_[Mg4O4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.9299]
_cell_length_b [5.1339]
_cell_length_c [5.1351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgOF]
_chemical_formula_sum '[Mg4 O4 F4]'
_cell_volume [128.3022]
_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
[
  Mg  Mg0  2  0.0000  0.1273  0.5000  1
  Mg  Mg1  2  0.0000  0.6640  0.0000  1
  O  O2  4  0.1195  0.5054  0.6161  1
  F  F3  4  0.1680  0.9800  0.8487  1
]