data_Y4Ga6FeGe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   7.51
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Ga6FeGe6
_chemical_formula_sum   'Y4 Ga6 Fe1 Ge6'
_cell_volume   326.08
_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  Y0  1  0.17  0.17  0.83  1.0
  Y  Y1  1  0.17  0.83  0.17  1.0
  Y  Y2  1  0.83  0.17  0.17  1.0
  Y  Y3  1  0.17  0.17  0.17  1.0
  Ga  Ga4  1  0.0  0.34  0.17  1.0
  Ga  Ga5  1  0.0  0.17  0.34  1.0
  Ga  Ga6  1  0.17  0.34  0.0  1.0
  Ga  Ga7  1  0.34  0.17  0.0  1.0
  Ga  Ga8  1  0.34  0.0  0.17  1.0
  Ga  Ga9  1  0.17  0.0  0.34  1.0
  Fe  Fe10  1  0.0  0.0  0.0  1.0
  Ge  Ge11  1  0.0  0.0  0.17  1.0
  Ge  Ge12  1  0.0  0.5  0.0  1.0
  Ge  Ge13  1  0.5  0.0  0.0  1.0
  Ge  Ge14  1  0.0  0.0  0.5  1.0
  Ge  Ge15  1  0.0  0.17  0.0  1.0
  Ge  Ge16  1  0.17  0.0  0.0  1.0

data_Y4Ga6FeGe6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.26
_cell_length_b   12.26
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y4Ga6FeGe6
_chemical_formula_sum   'Y12 Ga18 Fe3 Ge18'
_cell_volume   978.23
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.11  0.55  0.72  1.0
  Y  Y1  3  0.0  0.0  0.17  1.0
  Ga  Ga2  18  0.0  0.17  0.17  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0
  Ge  Ge4  9  0.0  0.5  0.5  1.0
  Ge  Ge5  9  0.11  0.06  0.06  1.0

Y Y Y Y Ga Ga Ga Ga Ga Ga Fe Ge Ge Ge Ge Ge Ge
Y4FeGa6Ge6 crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 3-coordinate geometry to two equivalent Ga(1) and one Ge(2) atom. Both Y(1)-Ga(1) bond lengths are 1.46 Å. The Y(1)-Ge(2) bond length is 2.03 Å. In the second Y site, Y(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Ge(1) atoms. The Y(2)-Fe(1) bond length is 1.26 Å. All Y(2)-Ge(1) bond lengths are 1.47 Å. Fe(1) is bonded in a distorted single-bond geometry to one Y(2) and three equivalent Ge(1) atoms. All Fe(1)-Ge(1) bond lengths are 1.29 Å. Ga(1) is bonded in a 2-coordinate geometry to one Y(1), one Ge(1), and one Ge(2) atom. The Ga(1)-Ge(1) bond length is 1.44 Å. The Ga(1)-Ge(2) bond length is 2.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to one Y(2), one Fe(1), and two equivalent Ga(1) atoms. In the second Ge site, Ge(2) is bonded in a 3-coordinate geometry to one Y(1) and two equivalent Ga(1) atoms.