data_AlCrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrOs
_chemical_formula_sum   'Al1 Cr1 Os1'
_cell_volume   48.01
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.88  0.88  0.88  1.0
  Os  Os2  1  0.44  0.44  0.44  1.0

data_AlCrOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlCrOs
_chemical_formula_sum   'Al3 Cr3 Os3'
_cell_volume   144.04
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.12  1.0
  Os  Os2  3  0.0  0.0  0.56  1.0

Al Cr Os
Al Cr Os 0 1 - - - 0 2 o o - 0 2 o - o 0 2 - o o 1 2 + o o 1 2 o + o 1 2 o o + 
CrOsAl crystallizes in the trigonal R3m space group. Cr(1) is bonded to three equivalent Os(1) and one Al(1) atom to form distorted CrAlOs3 tetrahedra that share corners with three equivalent Os(1)Al3Cr3 octahedra, corners with three equivalent Al(1)CrOs3 tetrahedra, corners with six equivalent Cr(1)AlOs3 tetrahedra, and edges with three equivalent Al(1)CrOs3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cr(1)-Os(1) bond lengths are 2.60 Å. The Cr(1)-Al(1) bond length is 1.15 Å. Os(1) is bonded to three equivalent Cr(1) and three equivalent Al(1) atoms to form distorted OsAl3Cr3 octahedra that share corners with three equivalent Cr(1)AlOs3 tetrahedra, corners with three equivalent Al(1)CrOs3 tetrahedra, and edges with six equivalent Os(1)Al3Cr3 octahedra. All Os(1)-Al(1) bond lengths are 2.60 Å. Al(1) is bonded to one Cr(1) and three equivalent Os(1) atoms to form distorted AlCrOs3 tetrahedra that share corners with three equivalent Os(1)Al3Cr3 octahedra, corners with three equivalent Cr(1)AlOs3 tetrahedra, corners with six equivalent Al(1)CrOs3 tetrahedra, and edges with three equivalent Cr(1)AlOs3 tetrahedra. The corner-sharing octahedral tilt angles are 65°.