data_[Ca4Sn8F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.9611]
_cell_length_b [10.0754]
_cell_length_c [10.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [CaSn2F11]
_chemical_formula_sum '[Ca4 Sn8 F44]'
_cell_volume [863.2969]
_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  0.5000  0.2500  1
  Sn  Sn1  8  0.1483  0.1906  0.0000  1
  F  F2  16  0.1040  0.3230  0.1339  1
  F  F3  16  0.2413  0.4179  0.3691  1
  F  F4  8  0.1165  0.2048  0.5000  1
  F  F5  4  0.0000  0.0000  0.0000  1
]