data_[Th20Mn8Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.6735]
_cell_length_b [7.6190]
_cell_length_c [7.6034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Th5(MnAu)2]
_chemical_formula_sum '[Th20 Mn8 Au8]'
_cell_volume [907.9727]
_cell_formula_units_Z [4]
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
[
  Th  Th0  16  0.1233  0.1727  0.3293  1
  Th  Th1  4  0.0000  0.0000  0.0000  1
  Mn  Mn2  8  0.0000  0.1229  0.6214  1
  Au  Au3  8  0.2154  0.0000  0.0000  1
]