data_Ba2ZnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnSb
_chemical_formula_sum   'Ba2 Zn1 Sb1'
_cell_volume   176.35
_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  Ba0  1  0.51  0.51  0.18  1.0
  Ba  Ba1  1  0.0  0.0  0.6  1.0
  Zn  Zn3  1  0.0  0.0  0.07  1.0
  Sb  Sb2  1  0.51  0.51  0.68  1.0

data_Ba2ZnSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ZnSb
_chemical_formula_sum   'Ba4 Zn2 Sb2'
_cell_volume   352.71
_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  0.6  1.0
  Ba  Ba1  2  0.01  0.5  0.18  1.0
  Zn  Zn2  2  0.0  0.0  0.07  1.0
  Sb  Sb3  2  0.01  0.5  0.68  1.0

Ba Ba Zn Sb
Ba2ZnSb 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 four equivalent Zn(1) and two equivalent Sb(1) atoms to form distorted BaZn4Sb2 octahedra that share corners with six equivalent Ba(1)Zn4Sb2 octahedra, edges with four equivalent Ba(1)Zn4Sb2 octahedra, and edges with eight equivalent Ba(2)Zn2Sb4 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are a spread of Ba(1)-Zn(1) bond distances ranging from 3.58-3.67 Å. There is one shorter (3.49 Å) and one longer (3.52 Å) Ba(1)-Sb(1) bond length. In the second Ba site, Ba(2) is bonded to two equivalent Zn(1) and four equivalent Sb(1) atoms to form distorted BaZn2Sb4 octahedra that share corners with six equivalent Ba(2)Zn2Sb4 octahedra, edges with four equivalent Ba(2)Zn2Sb4 octahedra, and edges with eight equivalent Ba(1)Zn4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. There is one shorter (3.33 Å) and one longer (3.68 Å) Ba(2)-Zn(1) bond length. There are a spread of Ba(2)-Sb(1) bond distances ranging from 3.54-3.64 Å. Zn(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted ZnBa6 octahedra that share corners with six equivalent Zn(1)Ba6 octahedra, edges with four equivalent Zn(1)Ba6 octahedra, and edges with eight equivalent Sb(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. 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 Zn(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°.