data_[Ca20Sn8]
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
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [7.7512]
_cell_length_b [16.6030]
_cell_length_c [7.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ca5Sn2]
_chemical_formula_sum '[Ca20 Sn8]'
_cell_volume [920.9248]
_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  8  0.0000  0.2655  0.2500  1.0
  Ca  Ca1  8  0.1546  0.0872  0.5000  1.0
  Ca  Ca2  4  0.0000  0.5000  0.2500  1.0
  Sn  Sn3  8  0.2491  0.1129  0.0000  1.0
]