data_MnBeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   3.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeFe
_chemical_formula_sum   'Mn1 Be1 Fe1'
_cell_volume   33.7
_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  Mn2  1  0.56  0.56  0.56  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.85  0.85  0.85  1.0

data_MnBeFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnBeFe
_chemical_formula_sum   'Mn3 Be3 Fe3'
_cell_volume   101.1
_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  0.44  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.15  1.0

Mn Be Fe
BeMnFe is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to three equivalent Mn(1) and one Fe(1) atom. All Be(1)-Mn(1) bond lengths are 2.28 Å. The Be(1)-Fe(1) bond length is 1.37 Å. Mn(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Fe(1) atoms. There are three shorter (2.14 Å) and one longer (2.50 Å) Mn(1)-Fe(1) bond length. Fe(1) is bonded in a distorted single-bond geometry to one Be(1) and four equivalent Mn(1) atoms.