data_[Pa3Tl18Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.3145]
_cell_length_b [14.3145]
_cell_length_c [13.5594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pa(TlBr2)6]
_chemical_formula_sum '[Pa3 Tl18 Br36]'
_cell_volume [2406.1634]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Tl  Tl1  18  0.0263  0.7803  0.6210  1
  Br  Br2  18  0.0241  0.8094  0.3868  1
  Br  Br3  18  0.0439  0.8702  0.8853  1
]