data_MgSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2Br
_chemical_formula_sum   'Mg1 Sb2 Br1'
_cell_volume   114.7
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.08  0.3  1.0
  Sb  Sb3  1  0.08  0.0  0.3  1.0
  Br  Br0  1  0.08  0.08  0.0  1.0

data_MgSb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSb2Br
_chemical_formula_sum   'Mg2 Sb4 Br2'
_cell_volume   229.39
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Sb  Sb1  4  0.04  0.04  0.3  1.0
  Br  Br2  2  0.08  0.0  0.0  1.0

Mg Sb Sb Br
MgSb2Br is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgSb2Br clusters. Mg(1) is bonded in a single-bond geometry to two equivalent Sb(1) and one Br(1) atom. Both Mg(1)-Sb(1) bond lengths are 2.00 Å. The Mg(1)-Br(1) bond length is 0.50 Å. Sb(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one Br(1) atom. The Sb(1)-Sb(1) bond length is 0.50 Å. The Sb(1)-Br(1) bond length is 2.00 Å. Br(1) is bonded in a single-bond geometry to one Mg(1) and two equivalent Sb(1) atoms.