data_Ba2LaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   7.63
_cell_angle_alpha   96.36
_cell_angle_beta   96.36
_cell_angle_gamma   35.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaZr
_chemical_formula_sum   'Ba2 La1 Zr1'
_cell_volume   160.77
_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  0.11  0.0  0.22  1.0
  Ba  Ba1  1  0.18  0.0  0.54  1.0
  La  La2  1  0.2  0.0  0.35  1.0
  Zr  Zr3  1  0.41  0.0  0.26  1.0

data_Ba2LaZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   6.03
_cell_length_c   7.63
_cell_angle_alpha   96.36
_cell_angle_beta   90.0
_cell_angle_gamma   107.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaZr
_chemical_formula_sum   'Ba2 La1 Zr1'
_cell_volume   160.77
_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  0.82  0.46  1.0
  Ba  Ba1  1  0.0  0.89  0.78  1.0
  La  La2  1  0.0  0.8  0.65  1.0
  Zr  Zr3  1  0.0  0.59  0.74  1.0

Ba Ba La Zr
Ba Ba La Zr 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 
Ba2LaZr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2LaZr cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one La(1) atom. The Ba(1)-La(1) bond length is 1.13 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one La(1) atom. The Ba(2)-La(1) bond length is 1.46 Å. La(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Zr(1) atom. The La(1)-Zr(1) bond length is 1.52 Å. Zr(1) is bonded in a distorted single-bond geometry to one La(1) atom.