data_[Th4Zn6Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.2708]
_cell_length_b [11.6750]
_cell_length_c [4.0142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Th2(ZnCu2)3]
_chemical_formula_sum '[Th4 Zn6 Cu12]'
_cell_volume [387.6157]
_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  0.3197  0.0000  1
  Zn  Zn1  4  0.1836  0.0000  0.0000  1
  Zn  Zn2  2  0.0000  0.0000  0.5000  1
  Cu  Cu3  8  0.1663  0.1673  0.5000  1
  Cu  Cu4  4  0.1430  0.5000  0.5000  1
]