data_MgFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2B
_chemical_formula_sum   'Mg1 Fe2 B1'
_cell_volume   41.74
_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
  Mg  Mg3  1  0.63  0.0  0.0  1.0
  Fe  Fe1  1  0.31  0.4  0.42  1.0
  Fe  Fe2  1  0.31  0.6  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.83
_cell_length_c   3.83
_cell_angle_alpha   93.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2B
_chemical_formula_sum   'Mg1 Fe2 B1'
_cell_volume   41.74
_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
  Mg  Mg0  1  0.0  0.63  0.0  1.0
  Fe  Fe1  1  0.42  0.31  0.4  1.0
  Fe  Fe2  1  0.42  0.31  0.6  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mg Fe Fe B
MgFe2B crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted single-bond geometry to two equivalent Fe(1), two equivalent Fe(2), and one B(1) atom. There is one shorter (2.33 Å) and one longer (2.58 Å) Mg(1)-Fe(1) bond length. There is one shorter (2.23 Å) and one longer (2.49 Å) Mg(1)-Fe(2) bond length. The Mg(1)-B(1) bond length is 1.43 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(2), and two equivalent B(1) atoms. The Fe(1)-Fe(2) bond length is 0.80 Å. There is one shorter (2.23 Å) and one longer (2.49 Å) Fe(1)-B(1) bond length. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(1), and two equivalent B(1) atoms. There is one shorter (2.33 Å) and one longer (2.58 Å) Fe(2)-B(1) bond length. B(1) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms.