data_[Th6Ni36As9Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7554]
_cell_length_b [8.7554]
_cell_length_c [12.0747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Ni12As3Au]
_chemical_formula_sum '[Th6 Ni36 As9 Au3]'
_cell_volume [801.5984]
_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
[
  Th  Th0  6  0.0000  0.0000  0.3285  1
  Ni  Ni1  18  0.0017  0.5008  0.6931  1
  Ni  Ni2  18  0.0088  0.5044  0.1103  1
  As  As3  9  0.0000  0.5000  0.5000  1
  Au  Au4  3  0.0000  0.0000  0.0000  1
]