data_[Al2In2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0235]
_cell_length_b [8.7748]
_cell_length_c [4.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlInF6]
_chemical_formula_sum '[Al2 In2 F12]'
_cell_volume [212.6296]
_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
[
  Al  Al0  2  0.0000  0.0000  0.0000  1.0
  In  In1  2  0.0000  0.5000  0.5000  1.0
  F  F2  8  0.2132  0.8593  0.2286  1.0
  F  F3  4  0.2418  0.0000  0.7771  1.0
]