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 [Cm]
_cell_length_a [8.6774]
_cell_length_b [13.4348]
_cell_length_c [6.5531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca8IrAu2]
_chemical_formula_sum '[Ca16 Ir2 Au4]'
_cell_volume [699.1278]
_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  0.2151  0.1255  0.5722  1
  Ca  Ca1  4  0.2865  0.3679  0.3431  1
  Ca  Ca2  4  0.4861  0.3104  0.9614  1
  Ca  Ca3  2  0.1610  0.5000  0.8080  1
  Ca  Ca4  2  0.3433  0.0000  0.1800  1
  Ir  Ir5  2  0.4962  0.5000  0.1979  1
  Au  Au6  4  0.0289  0.3131  0.5303  1
]