data_[Pr6Sn6Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6910]
_cell_length_b [10.0450]
_cell_length_c [13.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr3Sn3Au8]
_chemical_formula_sum '[Pr6 Sn6 Au16]'
_cell_volume [653.5734]
_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
[
  Pr  Pr0  4  0.0000  0.0000  0.2024  1.0
  Pr  Pr1  2  0.0000  0.0000  0.5000  1.0
  Sn  Sn2  4  0.0000  0.2200  0.0000  1.0
  Sn  Sn3  2  0.0000  0.5000  0.5000  1.0
  Au  Au4  8  0.0000  0.2841  0.3630  1.0
  Au  Au5  8  0.0000  0.3660  0.1675  1.0
]