data_[Ca8Pt4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pt  2.2800  1.3500  0.8050
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6964]
_cell_length_b [4.1224]
_cell_length_c [11.4083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2PtAu2]
_chemical_formula_sum '[Ca8 Pt4 Au8]'
_cell_volume [467.3420]
_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  4  0.0030  0.5000  0.3374  1
  Ca  Ca1  4  0.1891  0.5000  0.1207  1
  Pt  Pt2  4  0.1989  0.0000  0.3120  1
  Au  Au3  4  0.0387  0.0000  0.8931  1
  Au  Au4  4  0.1431  0.0000  0.5496  1
]