data_Ba2ZnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   137.62
_cell_angle_beta   137.62
_cell_angle_gamma   61.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnSb
_chemical_formula_sum   'Ba2 Zn1 Sb1'
_cell_volume   146.18
_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  0.49  0.0  0.96  1.0
  Ba  Ba1  1  0.0  0.0  0.91  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.49  0.96  1.0

data_Ba2ZnSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   6.88
_cell_angle_alpha   111.19
_cell_angle_beta   111.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnSb
_chemical_formula_sum   'Ba2 Zn1 Sb1'
_cell_volume   146.18
_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  0.04  0.0  0.53  1.0
  Ba  Ba1  1  0.09  0.0  0.09  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.53  0.49  0.53  1.0

Ba Ba Zn Sb
Ba2ZnSb crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Ba(2), one Zn(1), and four equivalent Sb(1) atoms. The Ba(1)-Ba(2) bond length is 3.13 Å. The Ba(1)-Zn(1) bond length is 3.32 Å. There are a spread of Ba(1)-Sb(1) bond distances ranging from 3.42-3.61 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1), one Zn(1), and one Sb(1) atom. The Ba(2)-Zn(1) bond length is 0.60 Å. The Ba(2)-Sb(1) bond length is 3.13 Å. Zn(1) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one Sb(1) atom. The Zn(1)-Sb(1) bond length is 3.32 Å. Sb(1) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Zn(1) atom.