data_[Pa2P2Br1N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8744]
_cell_length_b [6.0409]
_cell_length_c [6.3602]
_cell_angle_alpha [70.1048]
_cell_angle_beta [64.9913]
_cell_angle_gamma [64.3381]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pa2P2BrN6]
_chemical_formula_sum '[Pa2 P2 Br1 N6]'
_cell_volume [180.9198]
_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  2  0.4577  0.1941  0.2058  1
  P  P1  2  0.0854  0.8231  0.2519  1
  Br  Br2  1  0.5000  0.5000  0.5000  1
  N  N3  2  0.2229  0.0896  0.5965  1
  N  N4  2  0.2280  0.5972  0.1111  1
  N  N5  2  0.2450  0.0166  0.1195  1
]