data_YAl4Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl4Cr
_chemical_formula_sum   'Y1 Al4 Cr1'
_cell_volume   103.78
_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  Y5  1  0.86  0.86  0.86  1.0
  Al  Al0  1  0.8  0.8  0.66  1.0
  Al  Al1  1  0.8  0.66  0.8  1.0
  Al  Al2  1  0.66  0.8  0.8  1.0
  Al  Al3  1  0.66  0.66  0.66  1.0
  Cr  Cr4  1  0.0  0.0  0.0  1.0

data_YAl4Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YAl4Cr
_chemical_formula_sum   'Y3 Al12 Cr3'
_cell_volume   311.34
_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  0.14  1.0
  Al  Al1  9  0.09  0.04  0.25  1.0
  Al  Al2  3  0.0  0.0  0.34  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Y Al Al Al Al Cr
Y Al Al Al Al Cr 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
YCrAl4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Al(1) atoms. The Y(1)-Cr(1) bond length is 1.75 Å. All Y(1)-Al(1) bond lengths are 1.52 Å. Cr(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Al(1) atoms. All Cr(1)-Al(1) bond lengths are 2.87 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Y(1), one Cr(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.19 Å. Both Al(1)-Al(1) bond lengths are 0.69 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) atoms.