data_CaYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.52
_cell_length_b   11.52
_cell_length_c   11.52
_cell_angle_alpha   16.92
_cell_angle_beta   16.92
_cell_angle_gamma   16.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYZr2
_chemical_formula_sum   'Ca1 Y1 Zr2'
_cell_volume   113.08
_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
  Ca  Ca0  1  0.0  0.0  0.89  1.0
  Y  Y1  1  0.0  0.0  0.79  1.0
  Zr  Zr2  1  0.0  0.0  0.13  1.0
  Zr  Zr3  1  0.0  0.0  0.28  1.0

data_CaYZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   3.39
_cell_length_c   11.52
_cell_angle_alpha   90.0
_cell_angle_beta   99.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaYZr2
_chemical_formula_sum   'Ca2 Y2 Zr4'
_cell_volume   226.16
_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
  Ca  Ca0  2  0.0  0.0  0.11  1.0
  Y  Y1  2  0.0  0.0  0.21  1.0
  Zr  Zr2  2  0.0  0.0  0.72  1.0
  Zr  Zr3  2  0.0  0.0  0.87  1.0

Ca Y Zr Zr
Ca Y Zr Zr 0 1 o o o 2 3 o o o 
CaYZr2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaYZr2 clusters. Ca(1) is bonded in a distorted single-bond geometry to one Y(1) and one Zr(1) atom. The Ca(1)-Y(1) bond length is 1.19 Å. The Ca(1)-Zr(1) bond length is 2.76 Å. Y(1) is bonded in a single-bond geometry to one Ca(1) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a linear geometry to one Ca(1) and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 1.75 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(1) atom.