data_YbThSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbThSi2
_chemical_formula_sum   'Yb1 Th1 Si2'
_cell_volume   92.68
_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
  Yb  Yb3  1  0.0  0.0  0.0  1.0
  Th  Th2  1  0.59  0.59  0.59  1.0
  Si  Si0  1  0.8  0.8  0.8  1.0
  Si  Si1  1  0.39  0.39  0.39  1.0

data_YbThSi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YbThSi2
_chemical_formula_sum   'Yb3 Th3 Si6'
_cell_volume   278.04
_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
  Yb  Yb0  3  0.0  0.0  0.0  1.0
  Th  Th1  3  0.0  0.0  0.41  1.0
  Si  Si2  3  0.0  0.0  0.2  1.0
  Si  Si3  3  0.0  0.0  0.61  1.0

Yb Th Si Si
Yb Th Si Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
ThYbSi2 crystallizes in the trigonal R3m space group. Th(1) is bonded in a distorted linear geometry to three equivalent Yb(1), one Si(1), and one Si(2) atom. All Th(1)-Yb(1) bond lengths are 3.08 Å. The Th(1)-Si(1) bond length is 2.54 Å. The Th(1)-Si(2) bond length is 2.54 Å. Yb(1) is bonded in a 10-coordinate geometry to three equivalent Th(1), three equivalent Si(2), and four equivalent Si(1) atoms. All Yb(1)-Si(2) bond lengths are 3.01 Å. There is one shorter (2.54 Å) and three longer (3.34 Å) Yb(1)-Si(1) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted linear geometry to one Th(1) and four equivalent Yb(1) atoms. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Th(1) and three equivalent Yb(1) atoms.