data_BeAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Br
_chemical_formula_sum   'Be1 Al2 Br1'
_cell_volume   73.64
_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  Be2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.48  0.0  0.5  1.0
  Al  Al1  1  0.0  0.48  0.5  1.0
  Br  Br3  1  0.48  0.48  0.0  1.0

data_BeAl2Br
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.0
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   BeAl2Br
_chemical_formula_sum   'Be2 Al4 Br2'
_cell_volume   147.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.5  0.24  0.24  1.0
  Br  Br2  2  0.0  0.0  0.48  1.0

Be Al Al Br
Be Al Al Br 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 0 o o + 0 3 o o o 1 2 o o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 1 1 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + 2 2 o o + 3 3 o o + 
BeAl2Br crystallizes in the orthorhombic Amm2 space group. Be(1) is bonded in a 4-coordinate geometry to four equivalent Al(1) atoms. All Be(1)-Al(1) bond lengths are 2.80 Å. Al(1) is bonded in a 4-coordinate geometry to two equivalent Be(1) and four equivalent Br(1) atoms. There are two shorter (2.80 Å) and two longer (2.99 Å) Al(1)-Br(1) bond lengths. Br(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Al(1) atoms.