data_FeB2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   141.94
_cell_angle_beta   141.94
_cell_angle_gamma   54.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB2Mo
_chemical_formula_sum   'Fe1 B2 Mo1'
_cell_volume   39.52
_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
  Fe  Fe2  1  0.0  0.0  0.18  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.54  0.0  0.09  1.0
  Mo  Mo3  1  0.0  0.54  0.09  1.0

data_FeB2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   4.71
_cell_angle_alpha   109.03
_cell_angle_beta   109.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB2Mo
_chemical_formula_sum   'Fe1 B2 Mo1'
_cell_volume   39.52
_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
  Fe  Fe0  1  0.82  0.0  0.82  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.91  0.0  0.45  1.0
  Mo  Mo3  1  0.45  0.54  0.45  1.0

Fe B B Mo
Fe B B Mo 0 1 o o o 0 2 - o o 0 3 o - o 1 2 o o o 1 3 o o o 2 3 o - - 2 3 o o o 2 3 + - o 2 3 + o + 
MoFeB2 crystallizes in the triclinic P1 space group. Mo(1) is bonded in a 6-coordinate geometry to one Fe(1), one B(1), and four equivalent B(2) atoms. The Mo(1)-Fe(1) bond length is 1.86 Å. The Mo(1)-B(1) bond length is 2.21 Å. There are a spread of Mo(1)-B(2) bond distances ranging from 2.01-2.33 Å. Fe(1) is bonded in a distorted single-bond geometry to one Mo(1), one B(1), and one B(2) atom. The Fe(1)-B(1) bond length is 0.86 Å. The Fe(1)-B(2) bond length is 1.86 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Mo(1), one Fe(1), and one B(2) atom. The B(1)-B(2) bond length is 2.21 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to four equivalent Mo(1), one Fe(1), and one B(1) atom.