data_[Mg1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.0997]
_cell_length_b [5.5891]
_cell_length_c [5.8942]
_cell_angle_alpha [100.3535]
_cell_angle_beta [102.5597]
_cell_angle_gamma [99.6572]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgF6]
_chemical_formula_sum '[Mg1 F6]'
_cell_volume [95.7435]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1.0
  F  F1  2  0.1035  0.4387  0.7570  1.0
  F  F2  2  0.1305  0.8376  0.3100  1.0
  F  F3  2  0.3777  0.8011  0.8494  1.0
]