data_YTh2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTh2B
_chemical_formula_sum   'Y1 Th2 B1'
_cell_volume   99.82
_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  0.68  0.68  0.68  1.0
  Th  Th1  1  0.84  0.84  0.84  1.0
  Th  Th2  1  0.52  0.52  0.52  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_YTh2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTh2B
_chemical_formula_sum   'Y3 Th6 B3'
_cell_volume   299.45
_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  0.32  1.0
  Th  Th1  3  0.0  0.0  0.16  1.0
  Th  Th2  3  0.0  0.0  0.48  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Y Th Th B
Y Th Th B 0 2 o o o 0 1 o o o 1 3 + + + 
Th2YB crystallizes in the trigonal R3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a distorted linear geometry to one Y(1) and one B(1) atom. The Th(1)-Y(1) bond length is 2.03 Å. The Th(1)-B(1) bond length is 2.03 Å. In the second Th site, Th(2) is bonded in a single-bond geometry to one Y(1) atom. The Th(2)-Y(1) bond length is 2.03 Å. Y(1) is bonded to one Th(1), one Th(2), and three equivalent B(1) atoms to form YTh2B3 trigonal bipyramids that share corners with six equivalent Y(1)Th2B3 trigonal bipyramids and  a cornercorner with one B(1)Y3Th trigonal pyramid. All Y(1)-B(1) bond lengths are 3.01 Å. B(1) is bonded to one Th(1) and three equivalent Y(1) atoms to form distorted BY3Th trigonal pyramids that share  a cornercorner with one Y(1)Th2B3 trigonal bipyramid and corners with six equivalent B(1)Y3Th trigonal pyramids.