data_Ba2CaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   148.46
_cell_angle_beta   131.59
_cell_angle_gamma   58.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaZn
_chemical_formula_sum   'Ba2 Ca1 Zn1'
_cell_volume   172.74
_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  0.57  1.0
  Ba  Ba1  1  0.08  0.0  0.37  1.0
  Ca  Ca2  1  0.0  0.0  0.45  1.0
  Zn  Zn3  1  0.0  0.13  0.2  1.0

data_Ba2CaZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   6.26
_cell_length_c   7.64
_cell_angle_alpha   114.21
_cell_angle_beta   105.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaZn
_chemical_formula_sum   'Ba2 Ca1 Zn1'
_cell_volume   172.74
_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  0.37  0.29  1.0
  Ba  Ba1  1  0.0  0.57  0.57  1.0
  Ca  Ca2  1  0.0  0.45  0.45  1.0
  Zn  Zn3  1  0.87  0.07  0.07  1.0

Ba Ba Ca Zn
Ba2CaZn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2CaZn cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ca(1) atom. The Ba(1)-Ca(1) bond length is 0.89 Å. In the second Ba site, Ba(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one Zn(1) atom. The Ba(2)-Ca(1) bond length is 1.10 Å. The Ba(2)-Zn(1) bond length is 1.89 Å. Ca(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Ba(2) atom. Zn(1) is bonded in a single-bond geometry to one Ba(2) atom.