The material structure described by Fe6BSi crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to two equivalent B(1) and one Si(1) atom. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one B(1) and two equivalent Si(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Fe(3), three equivalent Fe(2), and four equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe6SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.554
_cell_length_b   6.898
_cell_length_c   5.588
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.527
_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
  Fe  Fe0  1  0.129  0.750  0.473  1.0
  Fe  Fe1  1  0.371  0.750  0.973  1.0
  Fe  Fe2  1  0.899  0.250  0.504  1.0
  Fe  Fe3  1  0.601  0.250  0.004  1.0
  Fe  Fe4  1  0.645  0.931  0.324  1.0
  Fe  Fe5  1  0.855  0.569  0.824  1.0
  Fe  Fe6  1  0.371  0.468  0.686  1.0
  Fe  Fe7  1  0.129  0.032  0.186  1.0
  Fe  Fe8  1  0.371  0.032  0.686  1.0
  Fe  Fe9  1  0.129  0.468  0.186  1.0
  Fe  Fe10  1  0.645  0.569  0.324  1.0
  Fe  Fe11  1  0.855  0.931  0.824  1.0
  Si  Si12  1  0.081  0.250  0.887  1.0
  Si  Si13  1  0.419  0.250  0.387  1.0
  B  B14  1  0.923  0.750  0.117  1.0
  B  B15  1  0.577  0.750  0.617  1.0
[/CIF]
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The material structure described by Fe6BSi crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to two equivalent B(1) and one Si(1) atom. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one B(1) and two equivalent Si(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(3) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Fe(3), three equivalent Fe(2), and four equivalent Fe(4) atoms. is represented by the CIF card [CIF]
data_Fe6SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.554
_cell_length_b   6.898
_cell_length_c   5.588
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.527
_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
  Fe  Fe0  1  0.129  0.750  0.473  1.0
  Fe  Fe1  1  0.371  0.750  0.973  1.0
  Fe  Fe2  1  0.899  0.250  0.504  1.0
  Fe  Fe3  1  0.601  0.250  0.004  1.0
  Fe  Fe4  1  0.645  0.931  0.324  1.0
  Fe  Fe5  1  0.855  0.569  0.824  1.0
  Fe  Fe6  1  0.371  0.468  0.686  1.0
  Fe  Fe7  1  0.129  0.032  0.186  1.0
  Fe  Fe8  1  0.371  0.032  0.686  1.0
  Fe  Fe9  1  0.129  0.468  0.186  1.0
  Fe  Fe10  1  0.645  0.569  0.324  1.0
  Fe  Fe11  1  0.855  0.931  0.824  1.0
  Si  Si12  1  0.081  0.250  0.887  1.0
  Si  Si13  1  0.419  0.250  0.387  1.0
  B  B14  1  0.923  0.750  0.117  1.0
  B  B15  1  0.577  0.750  0.617  1.0
[/CIF]
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