The structure described by PaH3 crystallizes in the tetragonal P4_2/mmc space group. There are three inequivalent Pa sites. In the first Pa site, Pa(1) is bonded to four equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms to form face-sharing PaH12 cuboctahedra. In the second Pa site, Pa(2) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form a mixture of face and edge-sharing PaH12 cuboctahedra. In the third Pa site, Pa(3) is bonded to two equivalent H(1), four equivalent H(2), and six equivalent H(3) atoms to form a mixture of face and edge-sharing PaH12 cuboctahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded to one Pa(1), one Pa(3), and two equivalent Pa(2) atoms to form a mixture of face, corner, and edge-sharing HPa4 tetrahedra. In the second H site, H(2) is bonded to one Pa(1), one Pa(2), and two equivalent Pa(3) atoms to form a mixture of face, corner, and edge-sharing HPa4 tetrahedra. In the third H site, H(3) is bonded to one Pa(1) and three equivalent Pa(3) atoms to form a mixture of face, corner, and edge-sharing HPa4 tetrahedra. is represented by the CIF file [CIF]
data_PaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.706
_cell_length_b   6.717
_cell_length_c   6.717
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.601
_cell_formula_units_Z   8
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  0.000  0.000  0.000  1.0
  Pa  Pa1  1  0.500  0.500  0.500  1.0
  Pa  Pa2  1  0.250  0.000  0.500  1.0
  Pa  Pa3  1  0.750  0.000  0.500  1.0
  Pa  Pa4  1  0.000  0.500  0.249  1.0
  Pa  Pa5  1  0.000  0.500  0.751  1.0
  Pa  Pa6  1  0.500  0.749  0.000  1.0
  Pa  Pa7  1  0.500  0.251  0.000  1.0
  H  H8  1  0.000  0.155  0.304  1.0
  H  H9  1  0.500  0.196  0.655  1.0
  H  H10  1  0.500  0.804  0.345  1.0
  H  H11  1  0.804  0.655  0.500  1.0
  H  H12  1  0.196  0.655  0.500  1.0
  H  H13  1  0.346  0.500  0.804  1.0
  H  H14  1  0.654  0.500  0.804  1.0
  H  H15  1  0.304  0.000  0.155  1.0
  H  H16  1  0.154  0.304  0.000  1.0
  H  H17  1  0.846  0.696  0.000  1.0
  H  H18  1  0.304  0.000  0.845  1.0
  H  H19  1  0.846  0.304  0.000  1.0
  H  H20  1  0.696  0.000  0.155  1.0
  H  H21  1  0.696  0.000  0.845  1.0
  H  H22  1  0.154  0.696  0.000  1.0
  H  H23  1  0.000  0.845  0.696  1.0
  H  H24  1  0.000  0.155  0.696  1.0
  H  H25  1  0.000  0.845  0.304  1.0
  H  H26  1  0.654  0.500  0.196  1.0
  H  H27  1  0.346  0.500  0.196  1.0
  H  H28  1  0.804  0.345  0.500  1.0
  H  H29  1  0.196  0.345  0.500  1.0
  H  H30  1  0.500  0.804  0.655  1.0
  H  H31  1  0.500  0.196  0.345  1.0
[/CIF]
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The structure described by PaH3 crystallizes in the tetragonal P4_2/mmc space group. There are three inequivalent Pa sites. In the first Pa site, Pa(1) is bonded to four equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms to form face-sharing PaH12 cuboctahedra. In the second Pa site, Pa(2) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form a mixture of face and edge-sharing PaH12 cuboctahedra. In the third Pa site, Pa(3) is bonded to two equivalent H(1), four equivalent H(2), and six equivalent H(3) atoms to form a mixture of face and edge-sharing PaH12 cuboctahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded to one Pa(1), one Pa(3), and two equivalent Pa(2) atoms to form a mixture of face, corner, and edge-sharing HPa4 tetrahedra. In the second H site, H(2) is bonded to one Pa(1), one Pa(2), and two equivalent Pa(3) atoms to form a mixture of face, corner, and edge-sharing HPa4 tetrahedra. In the third H site, H(3) is bonded to one Pa(1) and three equivalent Pa(3) atoms to form a mixture of face, corner, and edge-sharing HPa4 tetrahedra. is represented by the CIF file [CIF]
data_PaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.706
_cell_length_b   6.717
_cell_length_c   6.717
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   302.601
_cell_formula_units_Z   8
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  0.000  0.000  0.000  1.0
  Pa  Pa1  1  0.500  0.500  0.500  1.0
  Pa  Pa2  1  0.250  0.000  0.500  1.0
  Pa  Pa3  1  0.750  0.000  0.500  1.0
  Pa  Pa4  1  0.000  0.500  0.249  1.0
  Pa  Pa5  1  0.000  0.500  0.751  1.0
  Pa  Pa6  1  0.500  0.749  0.000  1.0
  Pa  Pa7  1  0.500  0.251  0.000  1.0
  H  H8  1  0.000  0.155  0.304  1.0
  H  H9  1  0.500  0.196  0.655  1.0
  H  H10  1  0.500  0.804  0.345  1.0
  H  H11  1  0.804  0.655  0.500  1.0
  H  H12  1  0.196  0.655  0.500  1.0
  H  H13  1  0.346  0.500  0.804  1.0
  H  H14  1  0.654  0.500  0.804  1.0
  H  H15  1  0.304  0.000  0.155  1.0
  H  H16  1  0.154  0.304  0.000  1.0
  H  H17  1  0.846  0.696  0.000  1.0
  H  H18  1  0.304  0.000  0.845  1.0
  H  H19  1  0.846  0.304  0.000  1.0
  H  H20  1  0.696  0.000  0.155  1.0
  H  H21  1  0.696  0.000  0.845  1.0
  H  H22  1  0.154  0.696  0.000  1.0
  H  H23  1  0.000  0.845  0.696  1.0
  H  H24  1  0.000  0.155  0.696  1.0
  H  H25  1  0.000  0.845  0.304  1.0
  H  H26  1  0.654  0.500  0.196  1.0
  H  H27  1  0.346  0.500  0.196  1.0
  H  H28  1  0.804  0.345  0.500  1.0
  H  H29  1  0.196  0.345  0.500  1.0
  H  H30  1  0.500  0.804  0.655  1.0
  H  H31  1  0.500  0.196  0.345  1.0
[/CIF]
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