data_Al4NiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4NiGe
_chemical_formula_sum   'Al4 Ni1 Ge1'
_cell_volume   99.5
_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  0.76  0.6  0.76  1.0
  Al  Al1  1  0.6  0.76  0.76  1.0
  Al  Al2  1  0.6  0.6  0.6  1.0
  Al  Al3  1  0.76  0.76  0.6  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ge  Ge4  1  0.84  0.84  0.84  1.0

data_Al4NiGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4NiGe
_chemical_formula_sum   'Al12 Ni3 Ge3'
_cell_volume   298.51
_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  9  0.1  0.05  0.3  1.0
  Al  Al1  3  0.0  0.0  0.4  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.16  1.0

Al Al Al Al Ni Ge
NiAl4Ge crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted tetrahedral geometry to three equivalent Al(1) and one Ge(1) atom. All Ni(1)-Al(1) bond lengths are 2.58 Å. The Ni(1)-Ge(1) bond length is 2.05 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Ni(1), one Al(2), two equivalent Al(1), and one Ge(1) atom. The Al(1)-Al(2) bond length is 1.41 Å. Both Al(1)-Al(1) bond lengths are 0.81 Å. The Al(1)-Ge(1) bond length is 1.78 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) atoms. Ge(1) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1) and three equivalent Al(1) atoms.