data_[Ca8Sn4Au8]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5068]
_cell_length_b [5.8578]
_cell_length_c [8.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2SnAu2]
_chemical_formula_sum '[Ca8 Sn4 Au8]'
_cell_volume [499.9072]
_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  0.1527  0.3547  0.1504  1.0
  Sn  Sn1  4  0.0000  0.1939  0.7500  1.0
  Au  Au2  8  0.1333  0.1325  0.4886  1.0
]