data_[Th6Cu16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7074]
_cell_length_b [4.2217]
_cell_length_c [25.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Th3Cu8]
_chemical_formula_sum '[Th6 Cu16]'
_cell_volume [404.5415]
_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
[
  Th  Th0  4  0.0000  0.5000  0.1488  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  4  0.0000  0.0000  0.2541  1
  Cu  Cu3  4  0.0000  0.0000  0.4516  1
  Cu  Cu4  4  0.0000  0.5000  0.3068  1
  Cu  Cu5  4  0.0000  0.5000  0.4022  1
]