data_[Pa4Al12Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1453]
_cell_length_b [4.2728]
_cell_length_c [6.7159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaAl3Cu]
_chemical_formula_sum '[Pa4 Al12 Cu4]'
_cell_volume [359.3247]
_cell_formula_units_Z [4]
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
[
  Pa  Pa0  4  0.1383  0.0000  0.9861  1
  Al  Al1  4  0.0702  0.0000  0.3924  1
  Al  Al2  4  0.1311  0.5000  0.6626  1
  Al  Al3  4  0.2295  0.5000  0.3364  1
  Cu  Cu4  4  0.0299  0.5000  0.1964  1
]