data_[Ca8Ga4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3176]
_cell_length_b [4.3016]
_cell_length_c [11.0500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2GaAu2]
_chemical_formula_sum '[Ca8 Ga4 Au8]'
_cell_volume [480.7490]
_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  0.0002  0.0000  0.3327  1.0
  Ca  Ca1  4  0.1881  0.0000  0.1077  1.0
  Ga  Ga2  4  0.2111  0.5000  0.3515  1.0
  Au  Au3  4  0.0251  0.5000  0.8811  1.0
  Au  Au4  4  0.1454  0.5000  0.5686  1.0
]