data_[Ca12Zn4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8803]
_cell_length_b [4.4866]
_cell_length_c [11.7968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3ZnAu2]
_chemical_formula_sum '[Ca12 Zn4 Au8]'
_cell_volume [628.7980]
_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  0.0479  0.2500  0.3759  1
  Ca  Ca1  4  0.1252  0.7500  0.9338  1
  Ca  Ca2  4  0.2092  0.2500  0.6956  1
  Zn  Zn3  4  0.1277  0.2500  0.1270  1
  Au  Au4  4  0.0213  0.7500  0.1835  1
  Au  Au5  4  0.1905  0.7500  0.4977  1
]