data_[Pa1Hg3Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.9129]
_cell_length_b [6.9129]
_cell_length_c [8.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Pa(HgBr2)3]
_chemical_formula_sum '[Pa1 Hg3 Br6]'
_cell_volume [367.0378]
_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  0.0000  1
  Hg  Hg1  2  0.3333  0.6667  0.5000  1
  Hg  Hg2  1  0.0000  0.0000  0.5000  1
  Br  Br3  6  0.0000  0.3175  0.8190  1
]