data_[Cs3Al3F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.6311]
_cell_length_b [9.6311]
_cell_length_c [3.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CsAlF4]
_chemical_formula_sum '[Cs3 Al3 F12]'
_cell_volume [302.9288]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  3  0.0000  0.4313  0.5000  1.0
  Al  Al1  3  0.0000  0.7836  0.0000  1.0
  F  F2  6  0.1565  0.7368  0.0000  1.0
  F  F3  3  0.0000  0.1544  0.0000  1.0
  F  F4  3  0.0000  0.7921  0.5000  1.0
]