data_LaBe4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe4Fe
_chemical_formula_sum   'La1 Be4 Fe1'
_cell_volume   75.8
_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
  La  La5  1  0.68  0.68  0.68  1.0
  Be  Be0  1  0.48  0.48  0.24  1.0
  Be  Be1  1  0.48  0.24  0.48  1.0
  Be  Be2  1  0.24  0.48  0.48  1.0
  Be  Be3  1  0.24  0.24  0.24  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0

data_LaBe4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaBe4Fe
_chemical_formula_sum   'La3 Be12 Fe3'
_cell_volume   227.41
_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
  La  La0  3  0.0  0.0  0.32  1.0
  Be  Be1  9  0.16  0.08  0.6  1.0
  Be  Be2  3  0.0  0.0  0.76  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

La Be Be Be Be Fe
Be4LaFe crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 3-coordinate geometry to one Be(2), two equivalent Be(1), one La(1), and two equivalent Fe(1) atoms. The Be(1)-Be(2) bond length is 2.03 Å. Both Be(1)-Be(1) bond lengths are 1.17 Å. The Be(1)-La(1) bond length is 2.16 Å. Both Be(1)-Fe(1) bond lengths are 2.59 Å. In the second Be site, Be(2) is bonded in a 10-coordinate geometry to three equivalent Be(1), three equivalent La(1), and four equivalent Fe(1) atoms. All Be(2)-La(1) bond lengths are 3.03 Å. There is one shorter (2.74 Å) and three longer (2.97 Å) Be(2)-Fe(1) bond lengths. La(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Be(1), three equivalent Be(2), and four equivalent Fe(1) atoms. There are three shorter (2.75 Å) and one longer (3.73 Å) La(1)-Fe(1) bond length. Fe(1) is bonded in a 14-coordinate geometry to four equivalent Be(2), six equivalent Be(1), and four equivalent La(1) atoms.