data_[Pa4I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.6997]
_cell_length_b [9.8031]
_cell_length_c [10.7213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [PaIBr3]
_chemical_formula_sum '[Pa4 I4 Br12]'
_cell_volume [914.3669]
_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  0.2500  0.2500  0.2500  1
  I  I1  4  0.0000  0.2500  0.0427  1
  Br  Br2  8  0.2500  0.0254  0.7500  1
  Br  Br3  4  0.0000  0.2500  0.4279  1
]