data_LaZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrCl2
_chemical_formula_sum   'La1 Zr1 Cl2'
_cell_volume   95.81
_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  La2  1  0.81  0.81  0.65  1.0
  Zr  Zr3  1  0.0  0.0  0.08  1.0
  Cl  Cl0  1  0.81  0.81  0.8  1.0
  Cl  Cl1  1  0.0  0.0  0.7  1.0

data_LaZrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZrCl2
_chemical_formula_sum   'La2 Zr2 Cl4'
_cell_volume   191.61
_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  0.31  0.5  0.65  1.0
  Zr  Zr1  2  0.0  0.0  0.08  1.0
  Cl  Cl2  2  0.0  0.0  0.7  1.0
  Cl  Cl3  2  0.31  0.5  0.8  1.0

La Zr Cl Cl
La Zr Cl Cl 0 3 + + o 0 2 o o o 1 2 - - - 2 3 + + o 
LaZrCl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaZrCl2 clusters. La(1) is bonded in a 2-coordinate geometry to one Cl(1) and one Cl(2) atom. The La(1)-Cl(1) bond length is 1.10 Å. The La(1)-Cl(2) bond length is 1.04 Å. Zr(1) is bonded in a single-bond geometry to one Cl(1) atom. The Zr(1)-Cl(1) bond length is 2.28 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one La(1) and one Zr(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one La(1) atom.