data_[Pa2I4Br12]
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 [C2/m]
_cell_length_a [14.0872]
_cell_length_b [11.1874]
_cell_length_c [7.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa(IBr3)2]
_chemical_formula_sum '[Pa2 I4 Br12]'
_cell_volume [1022.7392]
_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
[
  Pa  Pa0  2  0.0000  0.5000  0.5000  1
  I  I1  4  0.2500  0.2500  0.0000  1
  Br  Br2  8  0.0848  0.3333  0.3672  1
  Br  Br3  4  0.2027  0.5000  0.9058  1
]