data_BaAlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_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   BaAlSb2
_chemical_formula_sum   'Ba1 Al1 Sb2'
_cell_volume   118.88
_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
  Ba  Ba1  1  0.45  0.45  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.45  0.0  0.48  1.0
  Sb  Sb3  1  0.0  0.45  0.48  1.0

data_BaAlSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_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   BaAlSb2
_chemical_formula_sum   'Ba2 Al2 Sb4'
_cell_volume   237.76
_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
  Ba  Ba0  2  0.45  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  4  0.23  0.23  0.48  1.0

Ba Al Sb Sb
BaAlSb2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded to four equivalent Al(1) and eight equivalent Sb(1) atoms to form a mixture of corner and face-sharing BaAl4Sb8 cuboctahedra. There are a spread of Ba(1)-Al(1) bond distances ranging from 3.12-3.81 Å. There are a spread of Ba(1)-Sb(1) bond distances ranging from 3.22-3.74 Å. Al(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Sb(1) atoms. Both Al(1)-Sb(1) bond lengths are 3.22 Å. Sb(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Al(1), and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 3.12 Å.