data_Ba2SbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbAs
_chemical_formula_sum   'Ba2 Sb1 As1'
_cell_volume   166.7
_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
  Ba  Ba1  1  0.45  0.45  0.0  1.0
  Ba  Ba2  1  0.0  0.0  0.47  1.0
  Sb  Sb3  1  0.45  0.45  0.47  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ba2SbAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SbAs
_chemical_formula_sum   'Ba4 Sb2 As2'
_cell_volume   333.41
_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  0.0  0.0  0.47  1.0
  Ba  Ba1  2  0.45  0.0  -0.0  1.0
  Sb  Sb2  2  0.45  0.0  0.47  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Ba Ba Sb As
Ba2SbAs is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Sb(1) and four equivalent As(1) atoms to form BaSb2As4 octahedra that share corners with six equivalent Ba(1)Sb2As4 octahedra, edges with four equivalent Ba(1)Sb2As4 octahedra, and edges with eight equivalent Ba(2)Sb4As2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There is one shorter (3.26 Å) and one longer (3.68 Å) Ba(1)-Sb(1) bond length. There are a spread of Ba(1)-As(1) bond distances ranging from 3.12-3.81 Å. In the second Ba site, Ba(2) is bonded to four equivalent Sb(1) and two equivalent As(1) atoms to form BaSb4As2 octahedra that share corners with six equivalent Ba(2)Sb4As2 octahedra, edges with four equivalent Ba(2)Sb4As2 octahedra, and edges with eight equivalent Ba(1)Sb2As4 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are a spread of Ba(2)-Sb(1) bond distances ranging from 3.12-3.81 Å. There is one shorter (3.26 Å) and one longer (3.68 Å) Ba(2)-As(1) bond length. Sb(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form SbBa6 octahedra that share corners with six equivalent Sb(1)Ba6 octahedra, edges with four equivalent Sb(1)Ba6 octahedra, and edges with eight equivalent As(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. As(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form AsBa6 octahedra that share corners with six equivalent As(1)Ba6 octahedra, edges with four equivalent As(1)Ba6 octahedra, and edges with eight equivalent Sb(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.