data_BaZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2
_chemical_formula_sum   'Ba2 Zn4'
_cell_volume   179.19
_cell_formula_units_Z   2
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  0.77  0.6  0.69  1.0
  Ba  Ba1  1  0.0  0.19  0.07  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.38  1.0
  Zn  Zn4  1  0.77  0.6  0.07  1.0
  Zn  Zn5  1  0.0  0.19  0.69  1.0

data_BaZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2
_chemical_formula_sum   'Ba2 Zn4'
_cell_volume   179.19
_cell_formula_units_Z   2
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  0.0  0.19  0.07  1.0
  Ba  Ba1  1  0.77  0.6  0.69  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.38  1.0
  Zn  Zn4  1  0.0  0.19  0.69  1.0
  Zn  Zn5  1  0.77  0.6  0.07  1.0

Ba Ba Zn Zn Zn Zn
BaZn2 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 Zn(1), one Zn(2), one Zn(3), and three equivalent Zn(4) atoms. The Ba(1)-Zn(1) bond length is 2.86 Å. The Ba(1)-Zn(2) bond length is 2.86 Å. The Ba(1)-Zn(3) bond length is 2.56 Å. There are a spread of Ba(1)-Zn(4) bond distances ranging from 2.88-3.68 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Zn(1), one Zn(2), one Zn(4), and two equivalent Zn(3) atoms. The Ba(2)-Zn(1) bond length is 1.17 Å. The Ba(2)-Zn(2) bond length is 2.36 Å. The Ba(2)-Zn(4) bond length is 2.56 Å. There is one shorter (3.08 Å) and one longer (3.68 Å) Ba(2)-Zn(3) bond length. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Ba(1), one Ba(2), one Zn(3), and one Zn(4) atom. The Zn(1)-Zn(3) bond length is 1.99 Å. The Zn(1)-Zn(4) bond length is 2.36 Å. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Zn(3), and one Zn(4) atom. The Zn(2)-Zn(3) bond length is 2.86 Å. The Zn(2)-Zn(4) bond length is 2.36 Å. In the third Zn site, Zn(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Zn(1), and one Zn(2) atom. In the fourth Zn site, Zn(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Zn(1), and one Zn(2) atom.