data_BeSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   149.31
_cell_angle_beta   133.93
_cell_angle_gamma   56.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSb2Br
_chemical_formula_sum   'Be1 Sb2 Br1'
_cell_volume   94.27
_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  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.49  0.53  1.0
  Sb  Sb3  1  0.69  0.0  0.08  1.0
  Br  Br1  1  0.0  0.0  0.61  1.0

data_BeSb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.98
_cell_length_c   6.37
_cell_angle_alpha   113.04
_cell_angle_beta   105.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSb2Br
_chemical_formula_sum   'Be1 Sb2 Br1'
_cell_volume   94.27
_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  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.47  0.96  0.96  1.0
  Sb  Sb2  1  0.61  0.92  0.61  1.0
  Br  Br3  1  0.39  0.39  0.39  1.0

Be Sb Sb Br
Be Sb Sb Br 0 1 o o o 0 1 o - - 0 2 - o o 0 3 o o - 1 2 - o o 1 3 o + o 2 3 + o o 
BeSb2Br crystallizes in the triclinic P1 space group. Be(1) is bonded in a 4-coordinate geometry to one Sb(2), two equivalent Sb(1), and one Br(1) atom. The Be(1)-Sb(2) bond length is 2.37 Å. There is one shorter (1.66 Å) and one longer (1.75 Å) Be(1)-Sb(1) bond length. The Be(1)-Br(1) bond length is 2.47 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to two equivalent Be(1) and one Br(1) atom. The Sb(1)-Br(1) bond length is 2.82 Å. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one Be(1) and two equivalent Br(1) atoms. There is one shorter (2.48 Å) and one longer (3.14 Å) Sb(2)-Br(1) bond length. Br(1) is bonded in a 4-coordinate geometry to one Be(1), one Sb(1), and two equivalent Sb(2) atoms.