data_LaBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Fe
_chemical_formula_sum   'La1 Be2 Fe1'
_cell_volume   66.06
_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  La3  1  0.21  0.21  0.21  1.0
  Be  Be0  1  0.6  0.6  0.6  1.0
  Be  Be1  1  0.81  0.81  0.81  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_LaBe2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaBe2Fe
_chemical_formula_sum   'La3 Be6 Fe3'
_cell_volume   198.18
_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  0.79  1.0
  Be  Be1  3  0.0  0.0  0.19  1.0
  Be  Be2  3  0.0  0.0  0.4  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

La Be Be Fe
La Be Be Fe 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 + + + 
Be2LaFe crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one Be(2), three equivalent La(1), and three equivalent Fe(1) atoms to form distorted edge-sharing BeLa3BeFe3 hexagonal pyramids. The Be(1)-Be(2) bond length is 2.32 Å. All Be(1)-La(1) bond lengths are 2.71 Å. All Be(1)-Fe(1) bond lengths are 2.71 Å. In the second Be site, Be(2) is bonded in a 1-coordinate geometry to one Be(1), three equivalent La(1), and one Fe(1) atom. All Be(2)-La(1) bond lengths are 2.71 Å. The Be(2)-Fe(1) bond length is 2.08 Å. La(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), three equivalent Be(2), and four equivalent Fe(1) atoms. There is one shorter (2.32 Å) and three longer (2.96 Å) La(1)-Fe(1) bond lengths. Fe(1) is bonded in a distorted linear geometry to one Be(2), three equivalent Be(1), and four equivalent La(1) atoms.