data_CaAlCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlCr4
_chemical_formula_sum   'Ca1 Al1 Cr4'
_cell_volume   88.35
_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  Ca1  1  0.77  0.77  0.77  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.65  0.65  0.42  1.0
  Cr  Cr3  1  0.65  0.42  0.65  1.0
  Cr  Cr4  1  0.42  0.65  0.65  1.0
  Cr  Cr5  1  0.42  0.42  0.42  1.0

data_CaAlCr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaAlCr4
_chemical_formula_sum   'Ca3 Al3 Cr12'
_cell_volume   265.06
_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
  Ca  Ca0  3  0.0  0.0  0.23  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Cr  Cr2  9  0.15  0.08  0.43  1.0
  Cr  Cr3  3  0.0  0.0  0.58  1.0

Ca Al Cr Cr Cr Cr
Ca Al Cr Cr Cr Cr 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 4 o o o 0 4 + o o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 0 5 o o + 0 5 o + o 0 5 + o o 1 2 - - o 1 3 - o - 1 5 - o o 1 5 o - o 1 5 o o - 1 4 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
CaCr4Al crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 13-coordinate geometry to three equivalent Cr(2), six equivalent Cr(1), and four equivalent Al(1) atoms. All Ca(1)-Cr(2) bond lengths are 2.89 Å. There are three shorter (2.47 Å) and three longer (2.80 Å) Ca(1)-Cr(1) bond lengths. There is one shorter (2.85 Å) and three longer (3.14 Å) Ca(1)-Al(1) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Cr(1), and three equivalent Al(1) atoms. All Cr(2)-Cr(1) bond lengths are 1.98 Å. All Cr(2)-Al(1) bond lengths are 3.08 Å. In the second Cr site, Cr(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one Cr(2), two equivalent Cr(1), and one Al(1) atom. Both Cr(1)-Cr(1) bond lengths are 1.15 Å. The Cr(1)-Al(1) bond length is 2.50 Å. Al(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Cr(1), and three equivalent Cr(2) atoms.