data_Be2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   3.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BCl
_chemical_formula_sum   'Be2 B1 Cl1'
_cell_volume   45.05
_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  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.41  0.41  0.41  1.0
  B  B0  1  0.82  0.82  0.82  1.0
  Cl  Cl3  1  0.24  0.24  0.24  1.0

data_Be2BCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be2BCl
_chemical_formula_sum   'Be6 B3 Cl3'
_cell_volume   135.16
_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
  Be  Be1  3  0.0  0.0  0.59  1.0
  B  B2  3  0.0  0.0  0.18  1.0
  Cl  Cl3  3  0.0  0.0  0.76  1.0

Be Be B Cl
Be Be B Cl 0 2 - - - 1 3 o o o 
Be2BCl crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to one B(1) and one Cl(1) atom. The Be(1)-B(1) bond length is 1.72 Å. The Be(1)-Cl(1) bond length is 2.31 Å. In the second Be site, Be(2) is bonded in a single-bond geometry to three equivalent B(1) and one Cl(1) atom. All Be(2)-B(1) bond lengths are 2.43 Å. The Be(2)-Cl(1) bond length is 1.72 Å. B(1) is bonded in a distorted single-bond geometry to one Be(1), three equivalent Be(2), and three equivalent Cl(1) atoms. All B(1)-Cl(1) bond lengths are 2.43 Å. Cl(1) is bonded in a 1-coordinate geometry to one Be(1), one Be(2), and three equivalent B(1) atoms.