data_MnFeNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   3.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeNiB
_chemical_formula_sum   'Mn1 Fe1 Ni1 B1'
_cell_volume   39.05
_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
  Mn  Mn0  1  0.69  0.69  0.69  1.0
  Fe  Fe1  1  0.35  0.35  0.35  1.0
  Ni  Ni3  1  0.04  0.04  0.04  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_MnFeNiB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnFeNiB
_chemical_formula_sum   'Mn3 Fe3 Ni3 B3'
_cell_volume   117.15
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Mn  Mn0  3  0.0  0.0  0.31  1.0
  Fe  Fe1  3  0.0  0.0  0.65  1.0
  Ni  Ni2  3  0.0  0.0  0.96  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mn Fe Ni B
FeNiMnB crystallizes in the trigonal R3m space group. Mn(1) is bonded in a 11-coordinate geometry to four equivalent Fe(1), three equivalent Ni(1), and four equivalent B(1) atoms. There are three shorter (2.20 Å) and one longer (3.23 Å) Mn(1)-Fe(1) bond length. All Mn(1)-Ni(1) bond lengths are 2.20 Å. There are three shorter (2.21 Å) and one longer (2.87 Å) Mn(1)-B(1) bond length. Fe(1) is bonded in a 11-coordinate geometry to four equivalent Mn(1), four equivalent Ni(1), and three equivalent B(1) atoms. There are three shorter (2.21 Å) and one longer (2.87 Å) Fe(1)-Ni(1) bond length. All Fe(1)-B(1) bond lengths are 2.20 Å. Ni(1) is bonded in a single-bond geometry to three equivalent Mn(1), four equivalent Fe(1), and one B(1) atom. The Ni(1)-B(1) bond length is 0.37 Å. B(1) is bonded in a single-bond geometry to four equivalent Mn(1), three equivalent Fe(1), and one Ni(1) atom.