data_[Mg4Cl4F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3161]
_cell_length_b [3.2351]
_cell_length_c [5.3355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgClF2]
_chemical_formula_sum '[Mg4 Cl4 F8]'
_cell_volume [308.8605]
_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  4  0.2493  0.0000  0.7492  1
  Cl  Cl1  4  0.0186  0.5000  0.6897  1
  F  F2  4  0.1981  0.5000  0.5446  1
  F  F3  4  0.1984  0.0000  0.0474  1
]