data_[Th2Pa2Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pa  1.5000  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.8722]
_cell_length_b [3.8722]
_cell_length_c [15.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ThPaCu4]
_chemical_formula_sum '[Th2 Pa2 Cu8]'
_cell_volume [231.0578]
_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  0.5000  0.7500  1
  Pa  Pa1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  4  0.0000  0.0000  0.4222  1
  Cu  Cu3  4  0.0000  0.5000  0.1689  1
]