data_[Pr6Th3Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Th  1.3000  1.8000  1.0800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7345]
_cell_length_b [3.7345]
_cell_length_c [31.3445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Pr2ThAu]
_chemical_formula_sum '[Pr6 Th3 Au3]'
_cell_volume [378.5730]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7386  1
  Pr  Pr1  3  0.0000  0.0000  0.9281  1
  Th  Th2  3  0.0000  0.0000  0.5000  1
  Au  Au3  3  0.0000  0.0000  0.3332  1
]