data_[Ca2Al4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7383]
_cell_length_b [5.7833]
_cell_length_c [5.1197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAl2F8]
_chemical_formula_sum '[Ca2 Al4 F16]'
_cell_volume [285.2478]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Al  Al1  4  0.2247  0.5000  0.4844  1
  F  F2  8  0.1489  0.2237  0.3266  1
  F  F3  4  0.1165  0.5000  0.7198  1
  F  F4  4  0.1669  0.0000  0.7627  1
]