data_[Ca4Sb4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6632]
_cell_length_b [7.0609]
_cell_length_c [8.2936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaSbF5]
_chemical_formula_sum '[Ca4 Sb4 F20]'
_cell_volume [511.2041]
_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  0.0004  0.4700  0.2504  1
  Sb  Sb1  4  0.0013  0.0028  0.4982  1
  F  F2  8  0.0102  0.3095  0.9599  1
  F  F3  8  0.2460  0.0220  0.6239  1
  F  F4  4  0.4992  0.3684  0.7548  1
]