The material described by GdFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. In the second Gd site, Gd(2) is bonded in a 18-coordinate geometry to twelve 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 9-coordinate geometry to three equivalent Gd(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Gd(1), two equivalent Gd(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Gd(2) and six equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_GdFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.099
_cell_length_b   5.099
_cell_length_c   7.039
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   158.482
_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
  Gd  Gd0  1  0.500  0.500  0.000  1.0
  Gd  Gd1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.167  0.833  0.000  1.0
  Fe  Fe3  1  0.833  0.167  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.285  1.0
  Fe  Fe5  1  0.500  0.000  0.285  1.0
  Fe  Fe6  1  0.000  0.500  0.285  1.0
  Fe  Fe7  1  0.000  0.000  0.715  1.0
  Fe  Fe8  1  0.500  0.000  0.715  1.0
  Fe  Fe9  1  0.000  0.500  0.715  1.0
  B  B10  1  0.167  0.833  0.500  1.0
  B  B11  1  0.833  0.167  0.500  1.0
[/CIF]
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The material described by GdFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. In the second Gd site, Gd(2) is bonded in a 18-coordinate geometry to twelve 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 9-coordinate geometry to three equivalent Gd(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Gd(1), two equivalent Gd(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Gd(2) and six equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_GdFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.099
_cell_length_b   5.099
_cell_length_c   7.039
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   158.482
_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
  Gd  Gd0  1  0.500  0.500  0.000  1.0
  Gd  Gd1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.167  0.833  0.000  1.0
  Fe  Fe3  1  0.833  0.167  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.285  1.0
  Fe  Fe5  1  0.500  0.000  0.285  1.0
  Fe  Fe6  1  0.000  0.500  0.285  1.0
  Fe  Fe7  1  0.000  0.000  0.715  1.0
  Fe  Fe8  1  0.500  0.000  0.715  1.0
  Fe  Fe9  1  0.000  0.500  0.715  1.0
  B  B10  1  0.167  0.833  0.500  1.0
  B  B11  1  0.833  0.167  0.500  1.0
[/CIF]
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