data_[Ca8Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7344]
_cell_length_b [6.0806]
_cell_length_c [11.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaAu]
_chemical_formula_sum '[Ca8 Au8]'
_cell_volume [405.5420]
_cell_formula_units_Z [8]
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  0.1551  0.0714  0.5279  1.0
  Ca  Ca1  4  0.1702  0.6532  0.3100  1.0
  Au  Au2  4  0.1711  0.5727  0.5741  1.0
  Au  Au3  4  0.1743  0.8470  0.7818  1.0
]