data_LaZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   3.56
_cell_angle_alpha   105.4
_cell_angle_beta   105.4
_cell_angle_gamma   109.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrCl2
_chemical_formula_sum   'La1 Zr1 Cl2'
_cell_volume   98.05
_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  0.31  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.66  0.34  0.0  1.0
  Cl  Cl1  1  0.66  0.66  0.0  1.0

data_LaZrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   109.29
_cell_angle_beta   105.4
_cell_angle_gamma   105.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrCl2
_chemical_formula_sum   'La1 Zr1 Cl2'
_cell_volume   98.05
_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  0.0  0.31  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.66  0.66  1.0
  Cl  Cl3  1  0.0  0.66  0.34  1.0

La Zr Cl Cl
La Zr Cl Cl 0 1 o o o 0 2 o o o 1 3 - - o 2 3 o o o 
LaZrCl2 crystallizes in the triclinic P1 space group. La(1) is bonded in a 4-coordinate geometry to one Zr(1), one Cl(2), and two equivalent Cl(1) atoms. The La(1)-Zr(1) bond length is 1.80 Å. The La(1)-Cl(2) bond length is 3.17 Å. There is one shorter (2.25 Å) and one longer (3.22 Å) La(1)-Cl(1) bond length. Zr(1) is bonded in a 4-coordinate geometry to one La(1), one Cl(1), and two equivalent Cl(2) atoms. The Zr(1)-Cl(1) bond length is 3.17 Å. There is one shorter (2.25 Å) and one longer (3.22 Å) Zr(1)-Cl(2) bond length. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent La(1), one Zr(1), and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 1.88 Å. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one La(1), two equivalent Zr(1), and one Cl(1) atom.