data_BaTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   126.22
_cell_angle_beta   116.2
_cell_angle_gamma   88.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiZn2
_chemical_formula_sum   'Ba1 Ti1 Zn2'
_cell_volume   102.03
_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  0.0  0.0  0.81  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.8  0.23  1.0
  Zn  Zn3  1  0.4  0.0  0.58  1.0

data_BaTiZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   63.8
_cell_angle_beta   63.11
_cell_angle_gamma   63.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiZn2
_chemical_formula_sum   'Ba1 Ti1 Zn2'
_cell_volume   102.03
_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  0.0  0.0  0.81  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.6  0.58  1.0
  Zn  Zn3  1  0.8  -0.0  0.43  1.0

Ba Ti Zn Zn
BaTiZn2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to one Ti(1), two equivalent Zn(1), and two equivalent Zn(2) atoms. The Ba(1)-Ti(1) bond length is 1.03 Å. There is one shorter (2.58 Å) and one longer (3.42 Å) Ba(1)-Zn(1) bond length. There is one shorter (2.84 Å) and one longer (2.88 Å) Ba(1)-Zn(2) bond length. Ti(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Zn(1) atom. The Ti(1)-Zn(1) bond length is 2.03 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ti(1), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 1.83 Å. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Zn(1) atom.