data_[Na8Ca8Al8F48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [P2_1/c]
_cell_length_a [8.4197]
_cell_length_b [5.0940]
_cell_length_c [19.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCaAlF6]
_chemical_formula_sum '[Na8 Ca8 Al8 F48]'
_cell_volume [843.0266]
_cell_formula_units_Z [8]
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
[
  Na  Na0  4  0.0260  0.7493  0.3203  1
  Na  Na1  4  0.0443  0.7195  0.5620  1
  Ca  Ca2  4  0.3609  0.7477  0.1918  1
  Ca  Ca3  4  0.3677  0.6904  0.4383  1
  Al  Al4  4  0.2528  0.1884  0.5782  1
  Al  Al5  4  0.2541  0.2441  0.8252  1
  F  F6  4  0.0671  0.2484  0.0361  1
  F  F7  4  0.0840  0.1577  0.2774  1
  F  F8  4  0.1542  0.0464  0.8895  1
  F  F9  4  0.1575  0.5167  0.1404  1
  F  F10  4  0.2136  0.0307  0.1313  1
  F  F11  4  0.2275  0.5212  0.8791  1
  F  F12  4  0.2611  0.5621  0.2795  1
  F  F13  4  0.2812  0.6071  0.0285  1
  F  F14  4  0.3705  0.1329  0.0185  1
  F  F15  4  0.3899  0.0998  0.2658  1
  F  F16  4  0.4370  0.1456  0.8727  1
  F  F17  4  0.4379  0.1265  0.6259  1
]