data_YScGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScGe2
_chemical_formula_sum   'Y1 Sc1 Ge2'
_cell_volume   86.27
_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  0.75  0.75  0.75  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.51  0.51  0.51  1.0
  Ge  Ge1  1  0.26  0.26  0.26  1.0

data_YScGe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YScGe2
_chemical_formula_sum   'Y3 Sc3 Ge6'
_cell_volume   258.8
_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  0.25  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Ge  Ge2  3  0.0  0.0  0.49  1.0
  Ge  Ge3  3  0.0  0.0  0.74  1.0

Y Sc Ge Ge
YScGe2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 14-coordinate geometry to four equivalent Sc(1), four equivalent Ge(1), and six equivalent Ge(2) atoms. There is one shorter (2.99 Å) and three longer (3.05 Å) Y(1)-Sc(1) bond lengths. There is one shorter (2.99 Å) and three longer (3.05 Å) Y(1)-Ge(1) bond lengths. There are three shorter (3.46 Å) and three longer (3.56 Å) Y(1)-Ge(2) bond lengths. Sc(1) is bonded in a 8-coordinate geometry to four equivalent Y(1) and four equivalent Ge(2) atoms. There are three shorter (3.00 Å) and one longer (3.16 Å) Sc(1)-Ge(2) bond length. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to four equivalent Y(1) atoms to form distorted GeY4 tetrahedra that share corners with twelve equivalent Ge(1)Y4 tetrahedra, corners with twelve equivalent Ge(2)Y6Sc4 tetrahedra, and faces with four equivalent Ge(2)Y6Sc4 tetrahedra. In the second Ge site, Ge(2) is bonded to six equivalent Y(1) and four equivalent Sc(1) atoms to form distorted GeY6Sc4 tetrahedra that share corners with six equivalent Ge(2)Y6Sc4 tetrahedra, corners with twelve equivalent Ge(1)Y4 tetrahedra, faces with four equivalent Ge(1)Y4 tetrahedra, and faces with twelve equivalent Ge(2)Y6Sc4 tetrahedra.