data_BeB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB3
_chemical_formula_sum   'Be1 B3'
_cell_volume   24.79
_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  Be3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.46  0.46  1.0
  B  B1  1  0.46  0.0  0.46  1.0
  B  B2  1  0.46  0.46  0.0  1.0

data_BeB3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeB3
_chemical_formula_sum   'Be3 B9'
_cell_volume   74.38
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  B  B1  9  0.03  0.51  0.97  1.0

Be B B B
Be B B B 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + 
BeB3 is Uranium Silicide structured and crystallizes in the trigonal R3m space group. Be(1) is bonded to twelve equivalent B(1) atoms to form a mixture of face and corner-sharing BeB12 cuboctahedra. There are a spread of Be(1)-B(1) bond distances ranging from 1.89-2.24 Å. B(1) is bonded in a 12-coordinate geometry to four equivalent Be(1) and eight equivalent B(1) atoms. There are a spread of B(1)-B(1) bond distances ranging from 1.89-2.24 Å.