data_MnBe4Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe4Al
_chemical_formula_sum   'Mn1 Be4 Al1'
_cell_volume   55.86
_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  Mn5  1  0.55  0.55  0.55  1.0
  Be  Be1  1  0.78  0.78  0.28  1.0
  Be  Be2  1  0.78  0.28  0.78  1.0
  Be  Be3  1  0.28  0.78  0.78  1.0
  Be  Be4  1  0.28  0.28  0.28  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_MnBe4Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnBe4Al
_chemical_formula_sum   'Mn3 Be12 Al3'
_cell_volume   167.57
_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  0.45  1.0
  Be  Be1  9  0.0  0.5  0.72  1.0
  Be  Be2  3  0.0  0.0  0.72  1.0
  Al  Al3  3  0.0  0.0  0.0  1.0

Mn Be Be Be Be Al
Mn Be Be Be Be Al 0 3 o o o 0 2 o o o 0 1 o o o 0 4 + o o 0 4 o + o 0 4 o o + 1 5 + + o 1 4 + o o 1 4 o + o 2 5 + o + 2 4 + o o 2 4 o o + 3 5 o + + 3 4 o + o 3 4 o o + 4 5 o o + 4 5 o + o 4 5 + o o 
Be4AlMn 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 linear geometry to two equivalent Be(2), one Mn(1), and one Al(1) atom. Both Be(1)-Be(2) bond lengths are 2.15 Å. The Be(1)-Mn(1) bond length is 1.42 Å. The Be(1)-Al(1) bond length is 1.34 Å. In the second Be site, Be(2) is bonded to six equivalent Be(1) and one Mn(1) atom to form corner-sharing BeMnBe6 hexagonal pyramids. The Be(2)-Mn(1) bond length is 2.81 Å. Mn(1) is bonded in a 3-coordinate geometry to one Be(2) and three equivalent Be(1) atoms. Al(1) is bonded in a trigonal non-coplanar geometry to three equivalent Be(1) atoms.