data_[Ca8Sn4F2]
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 [P2_1/m]
_cell_length_a [7.7564]
_cell_length_b [6.9279]
_cell_length_c [7.8503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca4Sn2F]
_chemical_formula_sum '[Ca8 Sn4 F2]'
_cell_volume [408.1939]
_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  4  0.2436  0.0034  0.4775  1
  Ca  Ca1  2  0.0965  0.7500  0.9107  1
  Ca  Ca2  2  0.4001  0.2500  0.1065  1
  Sn  Sn3  2  0.0837  0.2500  0.7585  1
  Sn  Sn4  2  0.4516  0.7500  0.2410  1
  F  F5  2  0.1911  0.2500  0.2756  1
]