The crystal structure described by PaFe3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. Pa(1) is bonded to four equivalent Fe(1) and eight equivalent Fe(2) atoms to form PaFe12 cuboctahedra that share corners with twelve equivalent Pa(1)Fe12 cuboctahedra, edges with eight equivalent Fe(1)Pa4Fe8 cuboctahedra, edges with sixteen equivalent Fe(2)Pa4Fe8 cuboctahedra, faces with four equivalent Fe(1)Pa4Fe8 cuboctahedra, faces with six equivalent Pa(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(2)Pa4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight equivalent Fe(2) atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent Fe(1)Pa4Fe8 cuboctahedra, edges with eight equivalent Pa(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(2)Pa4Fe8 cuboctahedra, faces with four equivalent Pa(1)Fe12 cuboctahedra, faces with six equivalent Fe(1)Pa4Fe8 cuboctahedra, and faces with eight equivalent Fe(2)Pa4Fe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to four equivalent Pa(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent Fe(2)Pa4Fe8 cuboctahedra, edges with eight equivalent Pa(1)Fe12 cuboctahedra, edges with eight equivalent Fe(1)Pa4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Pa4Fe8 cuboctahedra, faces with four equivalent Pa(1)Fe12 cuboctahedra, faces with four equivalent Fe(1)Pa4Fe8 cuboctahedra, and faces with ten equivalent Fe(2)Pa4Fe8 cuboctahedra. is represented by the CIF card [CIF]
data_PaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.871
_cell_length_b   3.859
_cell_length_c   3.859
_cell_angle_alpha   90.002
_cell_angle_beta   89.999
_cell_angle_gamma   90.069
_symmetry_Int_Tables_number   1
_cell_volume   57.650
_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  0.000  1.000  1.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by PaFe3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. Pa(1) is bonded to four equivalent Fe(1) and eight equivalent Fe(2) atoms to form PaFe12 cuboctahedra that share corners with twelve equivalent Pa(1)Fe12 cuboctahedra, edges with eight equivalent Fe(1)Pa4Fe8 cuboctahedra, edges with sixteen equivalent Fe(2)Pa4Fe8 cuboctahedra, faces with four equivalent Fe(1)Pa4Fe8 cuboctahedra, faces with six equivalent Pa(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(2)Pa4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight equivalent Fe(2) atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent Fe(1)Pa4Fe8 cuboctahedra, edges with eight equivalent Pa(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(2)Pa4Fe8 cuboctahedra, faces with four equivalent Pa(1)Fe12 cuboctahedra, faces with six equivalent Fe(1)Pa4Fe8 cuboctahedra, and faces with eight equivalent Fe(2)Pa4Fe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to four equivalent Pa(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent Fe(2)Pa4Fe8 cuboctahedra, edges with eight equivalent Pa(1)Fe12 cuboctahedra, edges with eight equivalent Fe(1)Pa4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Pa4Fe8 cuboctahedra, faces with four equivalent Pa(1)Fe12 cuboctahedra, faces with four equivalent Fe(1)Pa4Fe8 cuboctahedra, and faces with ten equivalent Fe(2)Pa4Fe8 cuboctahedra. is represented by the CIF card [CIF]
data_PaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.871
_cell_length_b   3.859
_cell_length_c   3.859
_cell_angle_alpha   90.002
_cell_angle_beta   89.999
_cell_angle_gamma   90.069
_symmetry_Int_Tables_number   1
_cell_volume   57.650
_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  0.000  1.000  1.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
[/CIF]
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