data_LaZr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Pd
_chemical_formula_sum   'La1 Zr2 Pd1'
_cell_volume   97.1
_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
  La  La0  1  0.68  0.68  0.58  1.0
  Zr  Zr2  1  0.68  0.68  0.36  1.0
  Zr  Zr3  1  0.0  0.0  0.78  1.0
  Pd  Pd1  1  0.0  0.0  0.81  1.0

data_LaZr2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2Pd
_chemical_formula_sum   'La2 Zr4 Pd2'
_cell_volume   194.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  0.18  0.5  0.58  1.0
  Zr  Zr1  2  0.0  0.0  0.78  1.0
  Zr  Zr2  2  0.18  0.5  0.36  1.0
  Pd  Pd3  2  0.0  0.0  0.81  1.0

La Zr Zr Pd
La Zr Zr Pd 0 1 o o o 0 2 + + o 2 3 o o o 
LaZr2Pd crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaZr2Pd clusters. La(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(2) atom. The La(1)-Zr(1) bond length is 1.90 Å. The La(1)-Zr(2) bond length is 2.29 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one La(1) atom. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one La(1) and one Pd(1) atom. The Zr(2)-Pd(1) bond length is 0.28 Å. Pd(1) is bonded in a single-bond geometry to one Zr(2) atom.