data_[Pa1Au1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.8803]
_cell_length_b [6.8803]
_cell_length_c [18.2928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [PaAuBr6]
_chemical_formula_sum '[Pa1 Au1 Br6]'
_cell_volume [749.9497]
_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  0.3333  0.6667  0.5000  1
  Au  Au1  1  0.0000  0.0000  0.5000  1
  Br  Br2  6  0.0125  0.3510  0.5900  1
]