data_[Th2Sc4Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3519]
_cell_length_b [7.2209]
_cell_length_c [12.9464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Th(ScCu3)2]
_chemical_formula_sum '[Th2 Sc4 Cu12]'
_cell_volume [313.3496]
_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  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.5000  0.1405  1
  Cu  Cu2  8  0.0000  0.3123  0.3210  1
  Cu  Cu3  4  0.0000  0.1710  0.5000  1
]