The material described by Pr6Fe13Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 13-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(4), and one Bi(1) atom. In the second Pr site, Pr(2) is bonded in a 6-coordinate geometry to one Fe(3), three equivalent Fe(4), and two equivalent Bi(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Pr(2), two equivalent Pr(1), one Fe(1), one Fe(3), three equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Fe site, Fe(4) is bonded to two equivalent Pr(1), three equivalent Pr(2), one Fe(1), one Fe(4), two equivalent Fe(2), and three equivalent Fe(3) atoms to form distorted FePr5Fe7 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(4)Pr5Fe7 cuboctahedra, corners with four equivalent Fe(2)Pr2Fe10 cuboctahedra,  a faceface with one Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(4)Pr5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Pr2Fe10 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Fe(2)Pr2Fe10 cuboctahedra, corners with four equivalent Fe(4)Pr5Fe7 cuboctahedra, faces with four equivalent Fe(4)Pr5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Pr2Fe10 cuboctahedra. In the fourth Fe site, Fe(2) is bonded to two equivalent Pr(1), one Fe(1), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(3) atoms to form FePr2Fe10 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(2)Pr2Fe10 cuboctahedra, corners with four equivalent Fe(4)Pr5Fe7 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with seven equivalent Fe(2)Pr2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Pr5Fe7 cuboctahedra. Bi(1) is bonded in a distorted q6 geometry to two equivalent Pr(1) and eight equivalent Pr(2) atoms. is represented by the CIF file [CIF]
data_Pr6Fe13Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.139
_cell_length_b   8.139
_cell_length_c   13.234
_cell_angle_alpha   107.910
_cell_angle_beta   107.910
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.466
_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
  Pr  Pr0  1  0.603  0.603  0.205  1.0
  Pr  Pr1  1  0.103  0.103  0.205  1.0
  Pr  Pr2  1  0.397  0.397  0.795  1.0
  Pr  Pr3  1  0.897  0.897  0.795  1.0
  Pr  Pr4  1  0.977  0.477  0.633  1.0
  Pr  Pr5  1  0.656  0.156  0.633  1.0
  Pr  Pr6  1  0.156  0.977  0.633  1.0
  Pr  Pr7  1  0.477  0.656  0.633  1.0
  Pr  Pr8  1  0.023  0.523  0.367  1.0
  Pr  Pr9  1  0.344  0.844  0.367  1.0
  Pr  Pr10  1  0.844  0.023  0.367  1.0
  Pr  Pr11  1  0.523  0.344  0.367  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
  Fe  Fe13  1  0.500  0.000  0.000  1.0
  Fe  Fe14  1  0.711  0.567  0.000  1.0
  Fe  Fe15  1  0.289  0.433  0.000  1.0
  Fe  Fe16  1  0.789  0.067  0.000  1.0
  Fe  Fe17  1  0.211  0.933  0.000  1.0
  Fe  Fe18  1  0.567  0.289  0.000  1.0
  Fe  Fe19  1  0.433  0.711  0.000  1.0
  Fe  Fe20  1  0.067  0.211  0.000  1.0
  Fe  Fe21  1  0.933  0.789  0.000  1.0
  Fe  Fe22  1  0.120  0.620  0.885  1.0
  Fe  Fe23  1  0.764  0.264  0.885  1.0
  Fe  Fe24  1  0.264  0.120  0.885  1.0
  Fe  Fe25  1  0.620  0.764  0.885  1.0
  Fe  Fe26  1  0.880  0.380  0.115  1.0
  Fe  Fe27  1  0.236  0.736  0.115  1.0
  Fe  Fe28  1  0.736  0.880  0.115  1.0
  Fe  Fe29  1  0.380  0.236  0.115  1.0
  Fe  Fe30  1  0.294  0.794  0.815  1.0
  Fe  Fe31  1  0.521  0.021  0.815  1.0
  Fe  Fe32  1  0.021  0.294  0.815  1.0
  Fe  Fe33  1  0.794  0.521  0.815  1.0
  Fe  Fe34  1  0.706  0.206  0.185  1.0
  Fe  Fe35  1  0.479  0.979  0.185  1.0
  Fe  Fe36  1  0.979  0.706  0.185  1.0
  Fe  Fe37  1  0.206  0.479  0.185  1.0
  Bi  Bi38  1  0.250  0.250  0.500  1.0
  Bi  Bi39  1  0.750  0.750  0.500  1.0
[/CIF]
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The material described by Pr6Fe13Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 13-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(4), and one Bi(1) atom. In the second Pr site, Pr(2) is bonded in a 6-coordinate geometry to one Fe(3), three equivalent Fe(4), and two equivalent Bi(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Pr(2), two equivalent Pr(1), one Fe(1), one Fe(3), three equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Fe site, Fe(4) is bonded to two equivalent Pr(1), three equivalent Pr(2), one Fe(1), one Fe(4), two equivalent Fe(2), and three equivalent Fe(3) atoms to form distorted FePr5Fe7 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(4)Pr5Fe7 cuboctahedra, corners with four equivalent Fe(2)Pr2Fe10 cuboctahedra,  a faceface with one Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(4)Pr5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Pr2Fe10 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Fe(2)Pr2Fe10 cuboctahedra, corners with four equivalent Fe(4)Pr5Fe7 cuboctahedra, faces with four equivalent Fe(4)Pr5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Pr2Fe10 cuboctahedra. In the fourth Fe site, Fe(2) is bonded to two equivalent Pr(1), one Fe(1), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(3) atoms to form FePr2Fe10 cuboctahedra that share  a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(2)Pr2Fe10 cuboctahedra, corners with four equivalent Fe(4)Pr5Fe7 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with seven equivalent Fe(2)Pr2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Pr5Fe7 cuboctahedra. Bi(1) is bonded in a distorted q6 geometry to two equivalent Pr(1) and eight equivalent Pr(2) atoms. is represented by the CIF file [CIF]
data_Pr6Fe13Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.139
_cell_length_b   8.139
_cell_length_c   13.234
_cell_angle_alpha   107.910
_cell_angle_beta   107.910
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.466
_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
  Pr  Pr0  1  0.603  0.603  0.205  1.0
  Pr  Pr1  1  0.103  0.103  0.205  1.0
  Pr  Pr2  1  0.397  0.397  0.795  1.0
  Pr  Pr3  1  0.897  0.897  0.795  1.0
  Pr  Pr4  1  0.977  0.477  0.633  1.0
  Pr  Pr5  1  0.656  0.156  0.633  1.0
  Pr  Pr6  1  0.156  0.977  0.633  1.0
  Pr  Pr7  1  0.477  0.656  0.633  1.0
  Pr  Pr8  1  0.023  0.523  0.367  1.0
  Pr  Pr9  1  0.344  0.844  0.367  1.0
  Pr  Pr10  1  0.844  0.023  0.367  1.0
  Pr  Pr11  1  0.523  0.344  0.367  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
  Fe  Fe13  1  0.500  0.000  0.000  1.0
  Fe  Fe14  1  0.711  0.567  0.000  1.0
  Fe  Fe15  1  0.289  0.433  0.000  1.0
  Fe  Fe16  1  0.789  0.067  0.000  1.0
  Fe  Fe17  1  0.211  0.933  0.000  1.0
  Fe  Fe18  1  0.567  0.289  0.000  1.0
  Fe  Fe19  1  0.433  0.711  0.000  1.0
  Fe  Fe20  1  0.067  0.211  0.000  1.0
  Fe  Fe21  1  0.933  0.789  0.000  1.0
  Fe  Fe22  1  0.120  0.620  0.885  1.0
  Fe  Fe23  1  0.764  0.264  0.885  1.0
  Fe  Fe24  1  0.264  0.120  0.885  1.0
  Fe  Fe25  1  0.620  0.764  0.885  1.0
  Fe  Fe26  1  0.880  0.380  0.115  1.0
  Fe  Fe27  1  0.236  0.736  0.115  1.0
  Fe  Fe28  1  0.736  0.880  0.115  1.0
  Fe  Fe29  1  0.380  0.236  0.115  1.0
  Fe  Fe30  1  0.294  0.794  0.815  1.0
  Fe  Fe31  1  0.521  0.021  0.815  1.0
  Fe  Fe32  1  0.021  0.294  0.815  1.0
  Fe  Fe33  1  0.794  0.521  0.815  1.0
  Fe  Fe34  1  0.706  0.206  0.185  1.0
  Fe  Fe35  1  0.479  0.979  0.185  1.0
  Fe  Fe36  1  0.979  0.706  0.185  1.0
  Fe  Fe37  1  0.206  0.479  0.185  1.0
  Bi  Bi38  1  0.250  0.250  0.500  1.0
  Bi  Bi39  1  0.750  0.750  0.500  1.0
[/CIF]
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