The material structure described by PaFe3 crystallizes in the hexagonal P6_3/mmc space group. Pa(1) is bonded to twelve Fe(1,1,1) atoms to form PaFe12 cuboctahedra that share corners with six equivalent Pa(1)Fe12 cuboctahedra; corners with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with eighteen Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with eight equivalent Pa(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. In the second Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. is represented by the CIF file [CIF]
data_PaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   4.866
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   118.513
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  Pa  Pa1  1  0.333  0.667  0.750  1.0
  Fe  Fe2  1  0.843  0.157  0.750  1.0
  Fe  Fe3  1  0.315  0.157  0.750  1.0
  Fe  Fe4  1  0.843  0.685  0.750  1.0
  Fe  Fe5  1  0.157  0.843  0.250  1.0
  Fe  Fe6  1  0.685  0.843  0.250  1.0
  Fe  Fe7  1  0.157  0.315  0.250  1.0
[/CIF]
.
The material structure described by PaFe3 crystallizes in the hexagonal P6_3/mmc space group. Pa(1) is bonded to twelve Fe(1,1,1) atoms to form PaFe12 cuboctahedra that share corners with six equivalent Pa(1)Fe12 cuboctahedra; corners with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with eighteen Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with eight equivalent Pa(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. In the second Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. is represented by the CIF file [CIF]
data_PaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   4.866
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   118.513
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  Pa  Pa1  1  0.333  0.667  0.750  1.0
  Fe  Fe2  1  0.843  0.157  0.750  1.0
  Fe  Fe3  1  0.315  0.157  0.750  1.0
  Fe  Fe4  1  0.843  0.685  0.750  1.0
  Fe  Fe5  1  0.157  0.843  0.250  1.0
  Fe  Fe6  1  0.685  0.843  0.250  1.0
  Fe  Fe7  1  0.157  0.315  0.250  1.0
[/CIF]
.