The material structure described by Pa3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded to four equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing PaBr4 cuboctahedra. In the second Pa site, Pa(2) is bonded in a distorted square co-planar geometry to four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Pa(2) and eight equivalent Pa(1) atoms to form a mixture of edge, corner, and face-sharing BrPa12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pa3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   5.516
_cell_angle_alpha   131.464
_cell_angle_beta   131.464
_cell_angle_gamma   71.078
_symmetry_Int_Tables_number   1
_cell_volume   92.275
_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  0.750  0.250  0.500  1.0
  Pa  Pa1  1  0.250  0.750  0.500  1.0
  Pa  Pa2  1  0.500  0.500  0.000  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Pa3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded to four equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing PaBr4 cuboctahedra. In the second Pa site, Pa(2) is bonded in a distorted square co-planar geometry to four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Pa(2) and eight equivalent Pa(1) atoms to form a mixture of edge, corner, and face-sharing BrPa12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pa3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.516
_cell_length_b   5.516
_cell_length_c   5.516
_cell_angle_alpha   131.464
_cell_angle_beta   131.464
_cell_angle_gamma   71.078
_symmetry_Int_Tables_number   1
_cell_volume   92.275
_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  0.750  0.250  0.500  1.0
  Pa  Pa1  1  0.250  0.750  0.500  1.0
  Pa  Pa2  1  0.500  0.500  0.000  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
[/CIF]
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