The crystal structure described by Pr4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to four equivalent Pr(2), three equivalent Fe(1), and six equivalent B(1) atoms. In the second Pr site, Pr(2) is bonded in a 16-coordinate geometry to four equivalent Pr(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent Pr(1), six equivalent Pr(2), and two equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Pr(2), one Fe(1), and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Fe(2), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Pr4(FeB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.423
_cell_length_c   8.250
_cell_angle_alpha   70.813
_cell_angle_beta   70.813
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   194.395
_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  0.743  0.743  0.771  1.0
  Pr  Pr1  1  0.257  0.257  0.229  1.0
  Pr  Pr2  1  0.589  0.589  0.232  1.0
  Pr  Pr3  1  0.411  0.411  0.768  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.883  0.883  0.352  1.0
  Fe  Fe6  1  0.117  0.117  0.648  1.0
  B  B7  1  0.500  0.167  0.500  1.0
  B  B8  1  0.833  0.500  0.500  1.0
  B  B9  1  0.167  0.833  0.500  1.0
  B  B10  1  0.167  0.500  0.500  1.0
  B  B11  1  0.833  0.167  0.500  1.0
  B  B12  1  0.500  0.833  0.500  1.0
[/CIF]
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The crystal structure described by Pr4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to four equivalent Pr(2), three equivalent Fe(1), and six equivalent B(1) atoms. In the second Pr site, Pr(2) is bonded in a 16-coordinate geometry to four equivalent Pr(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent Pr(1), six equivalent Pr(2), and two equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Pr(2), one Fe(1), and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Fe(2), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Pr4(FeB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.423
_cell_length_c   8.250
_cell_angle_alpha   70.813
_cell_angle_beta   70.813
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   194.395
_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  0.743  0.743  0.771  1.0
  Pr  Pr1  1  0.257  0.257  0.229  1.0
  Pr  Pr2  1  0.589  0.589  0.232  1.0
  Pr  Pr3  1  0.411  0.411  0.768  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.883  0.883  0.352  1.0
  Fe  Fe6  1  0.117  0.117  0.648  1.0
  B  B7  1  0.500  0.167  0.500  1.0
  B  B8  1  0.833  0.500  0.500  1.0
  B  B9  1  0.167  0.833  0.500  1.0
  B  B10  1  0.167  0.500  0.500  1.0
  B  B11  1  0.833  0.167  0.500  1.0
  B  B12  1  0.500  0.833  0.500  1.0
[/CIF]
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