data_PaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaBr3
_chemical_formula_sum   'Pa1 Br3'
_cell_volume   104.38
_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  Pa3  1  0.74  0.74  0.74  1.0
  Br  Br0  1  0.61  0.61  0.61  1.0
  Br  Br1  1  0.87  0.87  0.87  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_PaBr3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PaBr3
_chemical_formula_sum   'Pa3 Br9'
_cell_volume   313.13
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  0.0  0.0  0.26  1.0
  Br  Br1  3  0.0  0.0  0.0  1.0
  Br  Br2  3  0.0  0.0  0.13  1.0
  Br  Br3  3  0.0  0.0  0.39  1.0

Pa Br Br Br
PaBr3 crystallizes in the trigonal R3m space group. Pa(1) is bonded in a linear geometry to one Br(1), one Br(2), and three equivalent Br(3) atoms. The Pa(1)-Br(1) bond length is 1.70 Å. The Pa(1)-Br(2) bond length is 1.70 Å. All Pa(1)-Br(3) bond lengths are 3.18 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Pa(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Pa(1) and one Br(3) atom. The Br(2)-Br(3) bond length is 1.70 Å. In the third Br site, Br(3) is bonded to three equivalent Pa(1) and one Br(2) atom to form corner-sharing BrPa3Br tetrahedra.