The crystal structure described by Mg6FeB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to one Mg(2) and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to two equivalent Mg(2), two equivalent Fe(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(2) and two equivalent Fe(1) atoms. Fe(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Mg6FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.208
_cell_length_b   6.935
_cell_length_c   6.935
_cell_angle_alpha   94.111
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   153.890
_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
  B  B0  1  0.500  0.260  0.740  1.0
  Fe  Fe1  1  0.000  0.162  0.838  1.0
  Mg  Mg2  1  0.000  0.210  0.454  1.0
  Mg  Mg3  1  0.000  0.546  0.790  1.0
  Mg  Mg4  1  0.000  0.654  0.346  1.0
  Mg  Mg5  1  0.500  0.350  0.099  1.0
  Mg  Mg6  1  0.500  0.901  0.650  1.0
  Mg  Mg7  1  0.500  0.919  0.081  1.0
[/CIF]
.
The crystal structure described by Mg6FeB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to one Mg(2) and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted q6 geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to two equivalent Mg(2), two equivalent Fe(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(2) and two equivalent Fe(1) atoms. Fe(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Mg6FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.208
_cell_length_b   6.935
_cell_length_c   6.935
_cell_angle_alpha   94.111
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   153.890
_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
  B  B0  1  0.500  0.260  0.740  1.0
  Fe  Fe1  1  0.000  0.162  0.838  1.0
  Mg  Mg2  1  0.000  0.210  0.454  1.0
  Mg  Mg3  1  0.000  0.546  0.790  1.0
  Mg  Mg4  1  0.000  0.654  0.346  1.0
  Mg  Mg5  1  0.500  0.350  0.099  1.0
  Mg  Mg6  1  0.500  0.901  0.650  1.0
  Mg  Mg7  1  0.500  0.919  0.081  1.0
[/CIF]
.