data_CaAl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Cr
_chemical_formula_sum   'Ca1 Al2 Cr1'
_cell_volume   78.42
_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  Ca2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.1  0.0  0.22  1.0
  Al  Al1  1  0.0  0.1  0.22  1.0
  Cr  Cr3  1  0.1  0.1  0.0  1.0

data_CaAl2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl2Cr
_chemical_formula_sum   'Ca2 Al4 Cr2'
_cell_volume   156.85
_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  0.0  1.0
  Al  Al1  4  0.05  0.05  0.22  1.0
  Cr  Cr2  2  0.1  0.0  0.0  1.0

Ca Al Al Cr
Ca Al Al Cr 0 3 o o o 1 2 o o o 
CaCrAl2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaCrAl2 clusters. Ca(1) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Al(1) atoms. The Ca(1)-Cr(1) bond length is 0.60 Å. Both Ca(1)-Al(1) bond lengths are 1.07 Å. Cr(1) is bonded in a single-bond geometry to one Ca(1) and two equivalent Al(1) atoms. Both Cr(1)-Al(1) bond lengths are 1.07 Å. Al(1) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(1), and one Al(1) atom. The Al(1)-Al(1) bond length is 0.60 Å.