data_ScTl2Ge
_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   ScTl2Ge
_chemical_formula_sum   'Sc1 Tl2 Ge1'
_cell_volume   99.32
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.84  0.84  0.84  1.0
  Tl  Tl3  1  0.51  0.51  0.51  1.0
  Ge  Ge0  1  0.68  0.68  0.68  1.0

data_ScTl2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTl2Ge
_chemical_formula_sum   'Sc3 Tl6 Ge3'
_cell_volume   297.96
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.16  1.0
  Tl  Tl2  3  0.0  0.0  0.49  1.0
  Ge  Ge3  3  0.0  0.0  0.32  1.0

Sc Tl Tl Ge
ScTl2Ge crystallizes in the trigonal R3m space group. Sc(1) is bonded to one Tl(1) and three equivalent Ge(1) atoms to form distorted ScTlGe3 trigonal pyramids that share  a cornercorner with one Ge(1)Sc3Tl2 trigonal bipyramid and corners with six equivalent Sc(1)TlGe3 trigonal pyramids. The Sc(1)-Tl(1) bond length is 2.06 Å. All Sc(1)-Ge(1) bond lengths are 3.00 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a linear geometry to one Sc(1) and one Ge(1) atom. The Tl(1)-Ge(1) bond length is 2.06 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Ge(1) atom. The Tl(2)-Ge(1) bond length is 2.06 Å. Ge(1) is bonded to three equivalent Sc(1), one Tl(1), and one Tl(2) atom to form distorted GeSc3Tl2 trigonal bipyramids that share corners with six equivalent Ge(1)Sc3Tl2 trigonal bipyramids and  a cornercorner with one Sc(1)TlGe3 trigonal pyramid.