data_CaZrCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.5
_cell_length_b   9.5
_cell_length_c   9.5
_cell_angle_alpha   18.66
_cell_angle_beta   18.66
_cell_angle_gamma   18.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCr2
_chemical_formula_sum   'Ca1 Zr1 Cr2'
_cell_volume   76.73
_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  0.73  1.0
  Zr  Zr3  1  0.0  0.0  0.44  1.0
  Cr  Cr1  1  0.0  0.0  0.47  1.0
  Cr  Cr2  1  0.0  0.0  0.37  1.0

data_CaZrCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   3.08
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   100.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZrCr2
_chemical_formula_sum   'Ca2 Zr2 Cr4'
_cell_volume   153.47
_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  0.27  1.0
  Zr  Zr1  2  0.0  0.0  0.56  1.0
  Cr  Cr2  2  0.0  0.0  0.53  1.0
  Cr  Cr3  2  0.0  0.0  0.63  1.0

Ca Zr Cr Cr
CaZrCr2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaZrCr2 clusters. Ca(1) is bonded in a single-bond geometry to one Cr(1) atom. The Ca(1)-Cr(1) bond length is 2.44 Å. Zr(1) is bonded in a linear geometry to one Cr(1) and one Cr(2) atom. The Zr(1)-Cr(1) bond length is 0.26 Å. The Zr(1)-Cr(2) bond length is 0.67 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Ca(1) and one Zr(1) atom. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Zr(1) atom.