data_[Ca2Pr4Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0169]
_cell_length_b [15.4333]
_cell_length_c [5.2711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(PrAu4)2]
_chemical_formula_sum '[Ca2 Pr4 Au16]'
_cell_volume [501.2174]
_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  2  0.0000  0.0000  0.5000  1
  Pr  Pr1  4  0.0000  0.3155  0.0000  1
  Au  Au2  8  0.2274  0.1313  0.2370  1
  Au  Au3  4  0.0000  0.1997  0.5000  1
  Au  Au4  4  0.0034  0.5000  0.7534  1
]