data_[Mg2Cr4F12]
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 [P2_1/c]
_cell_length_a [5.4016]
_cell_length_b [4.9041]
_cell_length_c [10.3232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgCr2F6]
_chemical_formula_sum '[Mg2 Cr4 F12]'
_cell_volume [243.6299]
_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  Mg0  2  0.5000  0.0000  0.5000  1
  Cr  Cr1  4  0.1860  0.0345  0.6849  1
  F  F2  4  0.1609  0.1871  0.3275  1
  F  F3  4  0.2090  0.6986  0.0268  1
  F  F4  4  0.4841  0.2420  0.6524  1
]