data_[Ca6Ti2Al4Si6O26F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4250]
_cell_length_b [7.0702]
_cell_length_c [14.8197]
_cell_angle_alpha [83.9769]
_cell_angle_beta [87.1448]
_cell_angle_gamma [75.3607]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3TiAl2Si3O13F2]
_chemical_formula_sum '[Ca6 Ti2 Al4 Si6 O26 F4]'
_cell_volume [546.7723]
_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  0.0589  0.8596  0.8874  1
  Ca  Ca1  2  0.2819  0.8026  0.4463  1
  Ca  Ca2  2  0.3860  0.5259  0.2249  1
  Ti  Ti3  1  0.5000  0.0000  0.0000  1
  Ti  Ti4  1  0.5000  0.5000  0.0000  1
  Al  Al5  2  0.1661  0.3322  0.6644  1
  Al  Al6  2  0.1665  0.8327  0.6652  1
  Si  Si7  2  0.0786  0.3548  0.8895  1
  Si  Si8  2  0.2520  0.3124  0.4385  1
  Si  Si9  2  0.4121  0.0227  0.2331  1
  O  O10  2  0.0418  0.1788  0.4348  1
  O  O11  2  0.0467  0.3015  0.7860  1
  O  O12  2  0.1220  0.1519  0.2566  1
  O  O13  2  0.1468  0.1545  0.9608  1
  O  O14  2  0.1712  0.5198  0.3708  1
  O  O15  2  0.2032  0.5041  0.0856  1
  O  O16  2  0.2826  0.3619  0.5432  1
  O  O17  2  0.2883  0.4874  0.8921  1
  O  O18  2  0.3765  0.8441  0.7643  1
  O  O19  2  0.3811  0.9683  0.1291  1
  O  O20  2  0.4025  0.7733  0.9777  1
  O  O21  2  0.4571  0.8152  0.5864  1
  O  O22  2  0.4966  0.8147  0.3003  1
  F  F23  2  0.0766  0.1049  0.6414  1
  F  F24  2  0.2554  0.5595  0.6882  1
]