data_[Th6Ta3Cu9Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2052]
_cell_length_b [6.2052]
_cell_length_c [24.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Ta(CuNi4)3]
_chemical_formula_sum '[Th6 Ta3 Cu9 Ni36]'
_cell_volume [818.4892]
_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  0.3597  1
  Ta  Ta1  3  0.0000  0.0000  0.0000  1
  Cu  Cu2  9  0.0000  0.5000  0.5000  1
  Ni  Ni3  18  0.0296  0.5148  0.3978  1
  Ni  Ni4  18  0.0795  0.5397  0.1218  1
]