data_Be4CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4CrFe
_chemical_formula_sum   'Be4 Cr1 Fe1'
_cell_volume   51.03
_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
  Be  Be0  1  0.2  0.2  0.68  1.0
  Be  Be1  1  0.2  0.68  0.2  1.0
  Be  Be2  1  0.68  0.2  0.2  1.0
  Be  Be3  1  0.68  0.68  0.68  1.0
  Cr  Cr4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.47  0.47  0.47  1.0

data_Be4CrFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be4CrFe
_chemical_formula_sum   'Be12 Cr3 Fe3'
_cell_volume   153.1
_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
  Be  Be0  9  0.01  0.51  0.3  1.0
  Be  Be1  3  0.0  0.0  0.32  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.53  1.0

Be Be Be Be Cr Fe
Be4CrFe crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Be(2), one Cr(1), and one Fe(1) atom. Both Be(1)-Be(2) bond lengths are 2.09 Å. The Be(1)-Cr(1) bond length is 1.29 Å. The Be(1)-Fe(1) bond length is 1.60 Å. In the second Be site, Be(2) is bonded in a distorted single-bond geometry to six equivalent Be(1) and one Fe(1) atom. The Be(2)-Fe(1) bond length is 2.16 Å. Cr(1) is bonded in a trigonal non-coplanar geometry to three equivalent Be(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to one Be(2) and three equivalent Be(1) atoms.