data_YZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrCl2
_chemical_formula_sum   'Y1 Zr1 Cl2'
_cell_volume   80.17
_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  0.42  0.42  0.42  1.0
  Cl  Cl0  1  0.13  0.13  0.13  1.0
  Cl  Cl1  1  0.71  0.71  0.71  1.0

data_YZrCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZrCl2
_chemical_formula_sum   'Y3 Zr3 Cl6'
_cell_volume   240.52
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.58  1.0
  Cl  Cl2  3  0.0  0.0  0.29  1.0
  Cl  Cl3  3  0.0  0.0  0.87  1.0

Y Zr Cl Cl
YZrCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to one Cl(1) and four equivalent Cl(2) atoms. The Y(1)-Cl(1) bond length is 1.58 Å. There are three shorter (2.84 Å) and one longer (3.42 Å) Y(1)-Cl(2) bond length. Zr(1) is bonded in a 6-coordinate geometry to three equivalent Cl(1) and four equivalent Cl(2) atoms. All Zr(1)-Cl(1) bond lengths are 2.84 Å. There are three shorter (2.84 Å) and one longer (3.42 Å) Zr(1)-Cl(2) bond length. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Zr(1) atoms. In the second Cl site, Cl(2) is bonded to four equivalent Y(1) and four equivalent Zr(1) atoms to form distorted edge-sharing ClY4Zr4 hexagonal bipyramids.