The material described by PaBr5 is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PaBr5 clusters. Pa(1) is bonded to one Br(1), one Br(3), one Br(4), one Br(5), and two equivalent Br(2) atoms to form edge-sharing PaBr6 octahedra. There are five 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 water-like geometry to two equivalent Pa(1) atoms. In the third Br site, Br(3) is bonded in a single-bond geometry to one Pa(1) atom. In the fourth Br site, Br(4) is bonded in a single-bond geometry to one Pa(1) atom. In the fifth Br site, Br(5) is bonded in a single-bond geometry to one Pa(1) atom. is represented by the CIF card [CIF]
data_PaBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.737
_cell_length_b   9.145
_cell_length_c   11.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.091
_symmetry_Int_Tables_number   1
_cell_volume   922.013
_cell_formula_units_Z   4
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  0.553  0.339  0.637  1.0
  Pa  Pa1  1  0.947  0.161  0.137  1.0
  Pa  Pa2  1  0.447  0.661  0.363  1.0
  Pa  Pa3  1  0.053  0.839  0.863  1.0
  Br  Br4  1  0.546  0.361  0.866  1.0
  Br  Br5  1  0.954  0.139  0.366  1.0
  Br  Br6  1  0.454  0.639  0.134  1.0
  Br  Br7  1  0.046  0.861  0.634  1.0
  Br  Br8  1  0.957  0.138  0.887  1.0
  Br  Br9  1  0.543  0.362  0.387  1.0
  Br  Br10  1  0.043  0.862  0.113  1.0
  Br  Br11  1  0.457  0.638  0.613  1.0
  Br  Br12  1  0.143  0.565  0.875  1.0
  Br  Br13  1  0.357  0.935  0.375  1.0
  Br  Br14  1  0.857  0.435  0.125  1.0
  Br  Br15  1  0.643  0.065  0.625  1.0
  Br  Br16  1  0.759  0.760  0.872  1.0
  Br  Br17  1  0.741  0.740  0.372  1.0
  Br  Br18  1  0.241  0.240  0.128  1.0
  Br  Br19  1  0.259  0.260  0.628  1.0
  Br  Br20  1  0.340  0.939  0.874  1.0
  Br  Br21  1  0.160  0.561  0.374  1.0
  Br  Br22  1  0.660  0.061  0.126  1.0
  Br  Br23  1  0.840  0.439  0.626  1.0
[/CIF]
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The material described by PaBr5 is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PaBr5 clusters. Pa(1) is bonded to one Br(1), one Br(3), one Br(4), one Br(5), and two equivalent Br(2) atoms to form edge-sharing PaBr6 octahedra. There are five 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 water-like geometry to two equivalent Pa(1) atoms. In the third Br site, Br(3) is bonded in a single-bond geometry to one Pa(1) atom. In the fourth Br site, Br(4) is bonded in a single-bond geometry to one Pa(1) atom. In the fifth Br site, Br(5) is bonded in a single-bond geometry to one Pa(1) atom. is represented by the CIF card [CIF]
data_PaBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.737
_cell_length_b   9.145
_cell_length_c   11.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.091
_symmetry_Int_Tables_number   1
_cell_volume   922.013
_cell_formula_units_Z   4
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  0.553  0.339  0.637  1.0
  Pa  Pa1  1  0.947  0.161  0.137  1.0
  Pa  Pa2  1  0.447  0.661  0.363  1.0
  Pa  Pa3  1  0.053  0.839  0.863  1.0
  Br  Br4  1  0.546  0.361  0.866  1.0
  Br  Br5  1  0.954  0.139  0.366  1.0
  Br  Br6  1  0.454  0.639  0.134  1.0
  Br  Br7  1  0.046  0.861  0.634  1.0
  Br  Br8  1  0.957  0.138  0.887  1.0
  Br  Br9  1  0.543  0.362  0.387  1.0
  Br  Br10  1  0.043  0.862  0.113  1.0
  Br  Br11  1  0.457  0.638  0.613  1.0
  Br  Br12  1  0.143  0.565  0.875  1.0
  Br  Br13  1  0.357  0.935  0.375  1.0
  Br  Br14  1  0.857  0.435  0.125  1.0
  Br  Br15  1  0.643  0.065  0.625  1.0
  Br  Br16  1  0.759  0.760  0.872  1.0
  Br  Br17  1  0.741  0.740  0.372  1.0
  Br  Br18  1  0.241  0.240  0.128  1.0
  Br  Br19  1  0.259  0.260  0.628  1.0
  Br  Br20  1  0.340  0.939  0.874  1.0
  Br  Br21  1  0.160  0.561  0.374  1.0
  Br  Br22  1  0.660  0.061  0.126  1.0
  Br  Br23  1  0.840  0.439  0.626  1.0
[/CIF]
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