data_[Ca8Al8Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7685]
_cell_length_b [6.0624]
_cell_length_c [8.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2Al2Sn]
_chemical_formula_sum '[Ca8 Al8 Sn4]'
_cell_volume [522.8755]
_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  0.1424  0.3689  0.6428  1
  Al  Al1  8  0.1462  0.1336  1.0000  1
  Sn  Sn2  4  0.0000  0.1530  0.2500  1
]