data_[Pa2Al12Cu7]
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 [P-6]
_cell_length_a [9.9565]
_cell_length_b [9.9565]
_cell_length_c [3.9192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Pa2Al12Cu7]
_chemical_formula_sum '[Pa2 Al12 Cu7]'
_cell_volume [336.4682]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  1  0.6667  0.3333  0.0000  1
  Al  Al2  3  0.0504  0.5103  0.0000  1
  Al  Al3  3  0.1995  0.7625  0.5000  1
  Al  Al4  3  0.2792  0.2289  0.0000  1
  Al  Al5  3  0.3832  0.0964  0.5000  1
  Cu  Cu6  3  0.0457  0.2573  0.0000  1
  Cu  Cu7  3  0.4510  0.3672  0.5000  1
  Cu  Cu8  1  0.3333  0.6667  0.0000  1
]