data_[Pa2I12Br4]
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 [14.6006]
_cell_length_b [11.1890]
_cell_length_c [7.6677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa(I3Br)2]
_chemical_formula_sum '[Pa2 I12 Br4]'
_cell_volume [1079.1482]
_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  8  0.0832  0.3185  0.8117  1
  I  I2  4  0.2163  0.5000  0.4981  1
  Br  Br3  4  0.2500  0.2500  0.5000  1
]