The compound described by Pr4RuFe3Si4 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to two equivalent Ru(1), two equivalent Fe(2), one Si(1), and four equivalent Si(2) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1,3); one Si(2); and four equivalent Si(1) atoms. Ru(1) is bonded in a 12-coordinate geometry to four equivalent Pr(1), four equivalent Fe(2), and four equivalent Si(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1,3) is bonded in a 8-coordinate geometry to four equivalent Pr(2) and four equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Pr(1), four equivalent Ru(1), and four equivalent Si(2) atoms to form a mixture of distorted corner and face-sharing FePr4Si4Ru4 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Pr(1); four equivalent Pr(2); and four equivalent Fe(1,3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Pr(2), four equivalent Pr(1), two equivalent Ru(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Pr4Fe3Si4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.140
_cell_length_b   4.140
_cell_length_c   14.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.505
_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
  Pr  Pr0  1  0.500  0.000  0.162  1.0
  Pr  Pr1  1  0.500  0.000  0.655  1.0
  Pr  Pr2  1  0.000  0.500  0.345  1.0
  Pr  Pr3  1  0.000  0.500  0.838  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Si  Si7  1  0.500  0.000  0.421  1.0
  Si  Si8  1  0.500  0.000  0.916  1.0
  Si  Si9  1  0.000  0.500  0.084  1.0
  Si  Si10  1  0.000  0.500  0.579  1.0
  Ru  Ru11  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by Pr4RuFe3Si4 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to two equivalent Ru(1), two equivalent Fe(2), one Si(1), and four equivalent Si(2) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1,3); one Si(2); and four equivalent Si(1) atoms. Ru(1) is bonded in a 12-coordinate geometry to four equivalent Pr(1), four equivalent Fe(2), and four equivalent Si(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1,3) is bonded in a 8-coordinate geometry to four equivalent Pr(2) and four equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Pr(1), four equivalent Ru(1), and four equivalent Si(2) atoms to form a mixture of distorted corner and face-sharing FePr4Si4Ru4 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Pr(1); four equivalent Pr(2); and four equivalent Fe(1,3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Pr(2), four equivalent Pr(1), two equivalent Ru(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Pr4Fe3Si4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.140
_cell_length_b   4.140
_cell_length_c   14.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.505
_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
  Pr  Pr0  1  0.500  0.000  0.162  1.0
  Pr  Pr1  1  0.500  0.000  0.655  1.0
  Pr  Pr2  1  0.000  0.500  0.345  1.0
  Pr  Pr3  1  0.000  0.500  0.838  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Si  Si7  1  0.500  0.000  0.421  1.0
  Si  Si8  1  0.500  0.000  0.916  1.0
  Si  Si9  1  0.000  0.500  0.084  1.0
  Si  Si10  1  0.000  0.500  0.579  1.0
  Ru  Ru11  1  0.500  0.500  0.000  1.0
[/CIF]
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