The compound described by PrFeSb3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(1), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. In the second Pr site, Pr(2) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(5), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. Fe(1) is bonded in a 6-coordinate geometry to one Pr(1), one Pr(2), one Sb(2), one Sb(4), two equivalent Sb(1), and two equivalent Sb(5) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(4) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Fe(1) atoms. In the second Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Pr(2), four equivalent Fe(1), and one Sb(2) atom. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Pr(1) and four equivalent Fe(1) atoms. In the fourth Sb site, Sb(2) is bonded in a 7-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Fe(1), and one Sb(5) atom. In the fifth Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and four equivalent Sb(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrFeSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.183
_cell_length_b   12.187
_cell_length_c   12.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   971.191
_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
  Pr  Pr0  1  0.250  0.500  0.703  1.0
  Pr  Pr1  1  0.750  0.000  0.297  1.0
  Pr  Pr2  1  0.750  0.500  0.297  1.0
  Pr  Pr3  1  0.250  0.000  0.703  1.0
  Pr  Pr4  1  0.224  0.250  0.303  1.0
  Pr  Pr5  1  0.776  0.750  0.697  1.0
  Pr  Pr6  1  0.276  0.750  0.303  1.0
  Pr  Pr7  1  0.724  0.250  0.697  1.0
  Fe  Fe8  1  0.463  0.362  0.099  1.0
  Fe  Fe9  1  0.537  0.862  0.901  1.0
  Fe  Fe10  1  0.037  0.638  0.099  1.0
  Fe  Fe11  1  0.963  0.138  0.901  1.0
  Fe  Fe12  1  0.537  0.638  0.901  1.0
  Fe  Fe13  1  0.463  0.138  0.099  1.0
  Fe  Fe14  1  0.963  0.362  0.901  1.0
  Fe  Fe15  1  0.037  0.862  0.099  1.0
  Sb  Sb16  1  0.250  0.500  0.972  1.0
  Sb  Sb17  1  0.750  0.000  0.028  1.0
  Sb  Sb18  1  0.750  0.500  0.028  1.0
  Sb  Sb19  1  0.250  0.000  0.972  1.0
  Sb  Sb20  1  0.232  0.250  0.788  1.0
  Sb  Sb21  1  0.768  0.750  0.212  1.0
  Sb  Sb22  1  0.268  0.750  0.788  1.0
  Sb  Sb23  1  0.732  0.250  0.212  1.0
  Sb  Sb24  1  0.987  0.376  0.503  1.0
  Sb  Sb25  1  0.013  0.876  0.497  1.0
  Sb  Sb26  1  0.513  0.624  0.503  1.0
  Sb  Sb27  1  0.487  0.124  0.497  1.0
  Sb  Sb28  1  0.013  0.624  0.497  1.0
  Sb  Sb29  1  0.987  0.124  0.503  1.0
  Sb  Sb30  1  0.487  0.376  0.497  1.0
  Sb  Sb31  1  0.513  0.876  0.503  1.0
  Sb  Sb32  1  0.250  0.500  0.215  1.0
  Sb  Sb33  1  0.750  0.000  0.785  1.0
  Sb  Sb34  1  0.750  0.500  0.785  1.0
  Sb  Sb35  1  0.250  0.000  0.215  1.0
  Sb  Sb36  1  0.613  0.250  0.943  1.0
  Sb  Sb37  1  0.387  0.750  0.057  1.0
  Sb  Sb38  1  0.887  0.750  0.943  1.0
  Sb  Sb39  1  0.113  0.250  0.057  1.0
[/CIF]
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The compound described by PrFeSb3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(1), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. In the second Pr site, Pr(2) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(5), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. Fe(1) is bonded in a 6-coordinate geometry to one Pr(1), one Pr(2), one Sb(2), one Sb(4), two equivalent Sb(1), and two equivalent Sb(5) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(4) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Fe(1) atoms. In the second Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Pr(2), four equivalent Fe(1), and one Sb(2) atom. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Pr(1) and four equivalent Fe(1) atoms. In the fourth Sb site, Sb(2) is bonded in a 7-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Fe(1), and one Sb(5) atom. In the fifth Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and four equivalent Sb(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrFeSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.183
_cell_length_b   12.187
_cell_length_c   12.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   971.191
_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
  Pr  Pr0  1  0.250  0.500  0.703  1.0
  Pr  Pr1  1  0.750  0.000  0.297  1.0
  Pr  Pr2  1  0.750  0.500  0.297  1.0
  Pr  Pr3  1  0.250  0.000  0.703  1.0
  Pr  Pr4  1  0.224  0.250  0.303  1.0
  Pr  Pr5  1  0.776  0.750  0.697  1.0
  Pr  Pr6  1  0.276  0.750  0.303  1.0
  Pr  Pr7  1  0.724  0.250  0.697  1.0
  Fe  Fe8  1  0.463  0.362  0.099  1.0
  Fe  Fe9  1  0.537  0.862  0.901  1.0
  Fe  Fe10  1  0.037  0.638  0.099  1.0
  Fe  Fe11  1  0.963  0.138  0.901  1.0
  Fe  Fe12  1  0.537  0.638  0.901  1.0
  Fe  Fe13  1  0.463  0.138  0.099  1.0
  Fe  Fe14  1  0.963  0.362  0.901  1.0
  Fe  Fe15  1  0.037  0.862  0.099  1.0
  Sb  Sb16  1  0.250  0.500  0.972  1.0
  Sb  Sb17  1  0.750  0.000  0.028  1.0
  Sb  Sb18  1  0.750  0.500  0.028  1.0
  Sb  Sb19  1  0.250  0.000  0.972  1.0
  Sb  Sb20  1  0.232  0.250  0.788  1.0
  Sb  Sb21  1  0.768  0.750  0.212  1.0
  Sb  Sb22  1  0.268  0.750  0.788  1.0
  Sb  Sb23  1  0.732  0.250  0.212  1.0
  Sb  Sb24  1  0.987  0.376  0.503  1.0
  Sb  Sb25  1  0.013  0.876  0.497  1.0
  Sb  Sb26  1  0.513  0.624  0.503  1.0
  Sb  Sb27  1  0.487  0.124  0.497  1.0
  Sb  Sb28  1  0.013  0.624  0.497  1.0
  Sb  Sb29  1  0.987  0.124  0.503  1.0
  Sb  Sb30  1  0.487  0.376  0.497  1.0
  Sb  Sb31  1  0.513  0.876  0.503  1.0
  Sb  Sb32  1  0.250  0.500  0.215  1.0
  Sb  Sb33  1  0.750  0.000  0.785  1.0
  Sb  Sb34  1  0.750  0.500  0.785  1.0
  Sb  Sb35  1  0.250  0.000  0.215  1.0
  Sb  Sb36  1  0.613  0.250  0.943  1.0
  Sb  Sb37  1  0.387  0.750  0.057  1.0
  Sb  Sb38  1  0.887  0.750  0.943  1.0
  Sb  Sb39  1  0.113  0.250  0.057  1.0
[/CIF]
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