data_[Ca2Sn4F12]
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 [P-1]
_cell_length_a [4.4958]
_cell_length_b [7.3629]
_cell_length_c [9.9732]
_cell_angle_alpha [98.7328]
_cell_angle_beta [101.3030]
_cell_angle_gamma [92.6060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaSn2F6]
_chemical_formula_sum '[Ca2 Sn4 F12]'
_cell_volume [319.0128]
_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  0.4006  0.2541  0.0534  1.0
  Sn  Sn1  2  0.0198  0.2743  0.3664  1.0
  Sn  Sn2  2  0.3615  0.7888  0.2681  1.0
  F  F3  2  0.0547  0.7349  0.8550  1.0
  F  F4  2  0.0917  0.5613  0.3877  1.0
  F  F5  2  0.1029  0.2105  0.8238  1.0
  F  F6  2  0.3629  0.5752  0.1015  1.0
  F  F7  2  0.3870  0.9573  0.1080  1.0
  F  F8  2  0.4695  0.6910  0.6946  1.0
]