data_YGe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGe2Sb
_chemical_formula_sum   'Y1 Ge2 Sb1'
_cell_volume   94.25
_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  Y3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.81  0.81  0.81  1.0
  Ge  Ge1  1  0.42  0.42  0.42  1.0
  Sb  Sb2  1  0.61  0.61  0.61  1.0

data_YGe2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YGe2Sb
_chemical_formula_sum   'Y3 Ge6 Sb3'
_cell_volume   282.75
_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  0.0  1.0
  Ge  Ge1  3  0.0  0.0  0.19  1.0
  Ge  Ge2  3  0.0  0.0  0.58  1.0
  Sb  Sb3  3  0.0  0.0  0.39  1.0

Y Ge Ge Sb
YGe2Sb crystallizes in the trigonal R3m space group. Y(1) is bonded in a 1-coordinate geometry to one Ge(1), three equivalent Ge(2), and three equivalent Sb(1) atoms. The Y(1)-Ge(1) bond length is 2.43 Å. All Y(1)-Ge(2) bond lengths are 3.13 Å. All Y(1)-Sb(1) bond lengths are 3.03 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 2-coordinate geometry to one Y(1) and one Sb(1) atom. The Ge(1)-Sb(1) bond length is 2.43 Å. In the second Ge site, Ge(2) is bonded to three equivalent Y(1) and one Sb(1) atom to form distorted GeY3Sb tetrahedra that share corners with six equivalent Ge(2)Y3Sb tetrahedra, corners with three equivalent Sb(1)Y3Ge2 trigonal bipyramids, and edges with three equivalent Sb(1)Y3Ge2 trigonal bipyramids. The Ge(2)-Sb(1) bond length is 2.43 Å. Sb(1) is bonded to three equivalent Y(1), one Ge(1), and one Ge(2) atom to form distorted SbY3Ge2 trigonal bipyramids that share corners with three equivalent Ge(2)Y3Sb tetrahedra, corners with six equivalent Sb(1)Y3Ge2 trigonal bipyramids, and edges with three equivalent Ge(2)Y3Sb tetrahedra.