data_[Ca16Ir2Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5463]
_cell_length_b [5.1464]
_cell_length_c [7.1183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8IrAu2]
_chemical_formula_sum '[Ca16 Ir2 Au4]'
_cell_volume [649.7832]
_cell_formula_units_Z [2]
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  0.0307  0.0000  0.8065  1
  Ca  Ca1  4  0.0900  0.5000  0.4204  1
  Ca  Ca2  4  0.1579  0.5000  0.9605  1
  Ca  Ca3  4  0.2095  0.0000  0.3124  1
  Ir  Ir4  2  0.0000  0.5000  0.0000  1
  Au  Au5  4  0.1853  0.0000  0.7101  1
]