data_[Mg1Cr1F6]
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 [P1]
_cell_length_a [5.1615]
_cell_length_b [5.1674]
_cell_length_c [5.6443]
_cell_angle_alpha [62.9890]
_cell_angle_beta [63.5834]
_cell_angle_gamma [60.3493]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCrF6]
_chemical_formula_sum '[Mg1 Cr1 F6]'
_cell_volume [111.7446]
_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  0.2011  0.1864  0.4257  1.0
  Cr  Cr1  1  0.9980  0.9988  0.9988  1.0
  F  F2  1  0.0790  0.3565  0.7544  1.0
  F  F3  1  0.2057  0.9615  0.2200  1.0
  F  F4  1  0.3568  0.8114  0.7486  1.0
  F  F5  1  0.6153  0.2083  0.2207  1.0
  F  F6  1  0.8042  0.0801  0.7541  1.0
  F  F7  1  0.9661  0.6113  0.2228  1.0
]