data_AlFe4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe4Os
_chemical_formula_sum   'Al1 Fe4 Os1'
_cell_volume   73.41
_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
  Fe  Fe1  1  0.15  0.15  0.5  1.0
  Fe  Fe2  1  0.15  0.5  0.15  1.0
  Fe  Fe3  1  0.5  0.15  0.15  1.0
  Fe  Fe4  1  0.5  0.5  0.5  1.0
  Os  Os5  1  0.98  0.98  0.98  1.0

data_AlFe4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   11.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlFe4Os
_chemical_formula_sum   'Al3 Fe12 Os3'
_cell_volume   220.22
_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
  Fe  Fe1  9  0.1  0.55  0.4  1.0
  Fe  Fe2  3  0.0  0.0  0.5  1.0
  Os  Os3  3  0.0  0.0  0.02  1.0

Al Fe Fe Fe Fe Os
Al Fe Fe Fe Fe Os 0 5 - - - 0 1 o o - 0 2 o - o 0 3 - o o 1 5 - - o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 5 - o - 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 3 5 o - - 3 4 o o o 3 4 o o - 3 4 o - o 4 5 - o o 4 5 o - o 4 5 o o - 
OsFe4Al crystallizes in the trigonal R3m space group. Os(1) is bonded in a single-bond geometry to three equivalent Fe(1) and one Al(1) atom. All Os(1)-Fe(1) bond lengths are 1.86 Å. The Os(1)-Al(1) bond length is 0.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Os(1), two equivalent Fe(1), and three equivalent Fe(2) atoms. Both Fe(1)-Fe(1) bond lengths are 1.65 Å. There are two shorter (2.64 Å) and one longer (2.86 Å) Fe(1)-Fe(2) bond length. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to nine equivalent Fe(1) and three equivalent Al(1) atoms. All Fe(2)-Al(1) bond lengths are 3.32 Å. Al(1) is bonded in a single-bond geometry to one Os(1) and three equivalent Fe(2) atoms.