data_[Pa4Al4Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.7942]
_cell_length_b [4.7289]
_cell_length_c [13.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaAlBr]
_chemical_formula_sum '[Pa4 Al4 Br4]'
_cell_volume [299.7360]
_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  0.2422  0.0000  0.2903  1
  Al  Al1  4  0.2480  0.5000  0.4467  1
  Br  Br2  4  0.2369  0.5000  0.1432  1
]