data_[Mg1Cr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2071]
_cell_length_b [5.3473]
_cell_length_c [8.9768]
_cell_angle_alpha [73.5543]
_cell_angle_beta [89.9695]
_cell_angle_gamma [60.9149]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgCr2F12]
_chemical_formula_sum '[Mg1 Cr2 F12]'
_cell_volume [206.6709]
_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  0.5000  0.5000  1.0
  Cr  Cr1  2  0.2428  0.0068  0.2399  1.0
  F  F2  2  0.1412  0.7664  0.8224  1.0
  F  F3  2  0.1760  0.7615  0.4116  1.0
  F  F4  2  0.2162  0.2373  0.3680  1.0
  F  F5  2  0.2828  0.7643  0.1356  1.0
  F  F6  2  0.3247  0.2345  0.0916  1.0
  F  F7  2  0.3521  0.2378  0.6743  1.0
]