data_[Ca4Ti4F20]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1747]
_cell_length_b [6.6855]
_cell_length_c [7.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTiF5]
_chemical_formula_sum '[Ca4 Ti4 F20]'
_cell_volume [432.2332]
_cell_formula_units_Z [4]
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  4  0.0000  0.4592  0.7500  1.0
  Ti  Ti1  4  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0110  0.3008  0.4691  1.0
  F  F3  8  0.2284  0.0202  0.1182  1.0
  F  F4  4  0.0000  0.0955  0.7500  1.0
]