The material structure described by GdFeB4 crystallizes in the orthorhombic Pbam space group. Gd(1) is bonded in a 14-coordinate geometry to two equivalent B(4), four equivalent B(1), four equivalent B(2), and four equivalent B(3) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), and four equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Gd(1), two equivalent Fe(1), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Gd(1), two equivalent Fe(1), one B(4), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Gd(1), two equivalent Fe(1), one B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Gd(1), four equivalent Fe(1), one B(1), one B(2), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdFeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   5.924
_cell_length_c   11.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.930
_cell_formula_units_Z   4
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  0.627  0.650  1.0
  Gd  Gd1  1  0.500  0.373  0.350  1.0
  Gd  Gd2  1  0.500  0.127  0.850  1.0
  Gd  Gd3  1  0.500  0.873  0.150  1.0
  Fe  Fe4  1  0.500  0.627  0.917  1.0
  Fe  Fe5  1  0.500  0.373  0.083  1.0
  Fe  Fe6  1  0.500  0.127  0.583  1.0
  Fe  Fe7  1  0.500  0.873  0.417  1.0
  B  B8  1  0.000  0.860  0.967  1.0
  B  B9  1  0.000  0.140  0.033  1.0
  B  B10  1  0.000  0.360  0.533  1.0
  B  B11  1  0.000  0.640  0.467  1.0
  B  B12  1  0.000  0.977  0.690  1.0
  B  B13  1  0.000  0.023  0.310  1.0
  B  B14  1  0.000  0.477  0.810  1.0
  B  B15  1  0.000  0.523  0.190  1.0
  B  B16  1  0.000  0.779  0.817  1.0
  B  B17  1  0.000  0.221  0.183  1.0
  B  B18  1  0.000  0.279  0.683  1.0
  B  B19  1  0.000  0.721  0.317  1.0
  B  B20  1  0.000  0.888  0.546  1.0
  B  B21  1  0.000  0.112  0.454  1.0
  B  B22  1  0.000  0.388  0.954  1.0
  B  B23  1  0.000  0.612  0.046  1.0
[/CIF]
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The material structure described by GdFeB4 crystallizes in the orthorhombic Pbam space group. Gd(1) is bonded in a 14-coordinate geometry to two equivalent B(4), four equivalent B(1), four equivalent B(2), and four equivalent B(3) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), and four equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Gd(1), two equivalent Fe(1), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Gd(1), two equivalent Fe(1), one B(4), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Gd(1), two equivalent Fe(1), one B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Gd(1), four equivalent Fe(1), one B(1), one B(2), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdFeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   5.924
_cell_length_c   11.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.930
_cell_formula_units_Z   4
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  0.627  0.650  1.0
  Gd  Gd1  1  0.500  0.373  0.350  1.0
  Gd  Gd2  1  0.500  0.127  0.850  1.0
  Gd  Gd3  1  0.500  0.873  0.150  1.0
  Fe  Fe4  1  0.500  0.627  0.917  1.0
  Fe  Fe5  1  0.500  0.373  0.083  1.0
  Fe  Fe6  1  0.500  0.127  0.583  1.0
  Fe  Fe7  1  0.500  0.873  0.417  1.0
  B  B8  1  0.000  0.860  0.967  1.0
  B  B9  1  0.000  0.140  0.033  1.0
  B  B10  1  0.000  0.360  0.533  1.0
  B  B11  1  0.000  0.640  0.467  1.0
  B  B12  1  0.000  0.977  0.690  1.0
  B  B13  1  0.000  0.023  0.310  1.0
  B  B14  1  0.000  0.477  0.810  1.0
  B  B15  1  0.000  0.523  0.190  1.0
  B  B16  1  0.000  0.779  0.817  1.0
  B  B17  1  0.000  0.221  0.183  1.0
  B  B18  1  0.000  0.279  0.683  1.0
  B  B19  1  0.000  0.721  0.317  1.0
  B  B20  1  0.000  0.888  0.546  1.0
  B  B21  1  0.000  0.112  0.454  1.0
  B  B22  1  0.000  0.388  0.954  1.0
  B  B23  1  0.000  0.612  0.046  1.0
[/CIF]
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