data_YZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrCl2
_chemical_formula_sum   'Y1 Zr1 Cl2'
_cell_volume   79.23
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.43  0.43  0.0  1.0
  Cl  Cl0  1  0.43  0.0  0.67  1.0
  Cl  Cl1  1  0.0  0.43  0.67  1.0

data_YZrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrCl2
_chemical_formula_sum   'Y2 Zr2 Cl4'
_cell_volume   158.46
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.43  0.0  0.0  1.0
  Cl  Cl2  4  0.22  0.22  0.67  1.0

Y Zr Cl Cl
Y Zr Cl Cl 0 3 o o - 0 2 o o - 1 3 o o - 1 2 o o - 
YZrCl2 crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 2-coordinate geometry to two equivalent Cl(1) atoms. Both Y(1)-Cl(1) bond lengths are 2.38 Å. Zr(1) is bonded in a 6-coordinate geometry to six equivalent Cl(1) atoms. There are a spread of Zr(1)-Cl(1) bond distances ranging from 2.38-3.08 Å. Cl(1) is bonded in a 2-coordinate geometry to one Y(1) and three equivalent Zr(1) atoms.