data_AlReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlReB2
_chemical_formula_sum   'Al1 Re1 B2'
_cell_volume   42.06
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.48  1.0
  B  B1  1  0.46  0.46  0.36  1.0
  B  B2  1  0.46  0.46  0.6  1.0

data_AlReB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlReB2
_chemical_formula_sum   'Al2 Re2 B4'
_cell_volume   84.12
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.48  1.0
  B  B2  2  0.46  0.0  0.36  1.0
  B  B3  2  0.46  0.0  0.6  1.0

Al Re B B
Al Re B B 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 o o o 
ReAlB2 crystallizes in the monoclinic Cm space group. Re(1) is bonded in a distorted q4 geometry to two equivalent Al(1), four equivalent B(1), and four equivalent B(2) atoms. There is one shorter (2.36 Å) and one longer (2.59 Å) Re(1)-Al(1) bond length. There are a spread of Re(1)-B(1) bond distances ranging from 1.98-2.32 Å. There are a spread of Re(1)-B(2) bond distances ranging from 1.98-2.32 Å. Al(1) is bonded in a 3-coordinate geometry to two equivalent Re(1) and one B(1) atom. The Al(1)-B(1) bond length is 2.58 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Re(1), one Al(1), and one B(2) atom. The B(1)-B(2) bond length is 1.19 Å. In the second B site, B(2) is bonded in a 1-coordinate geometry to four equivalent Re(1) and one B(1) atom.