data_LuTh2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuTh2B
_chemical_formula_sum   'Lu1 Th2 B1'
_cell_volume   98.21
_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
  Lu  Lu1  1  0.66  0.66  0.66  1.0
  Th  Th2  1  0.49  0.49  0.49  1.0
  Th  Th3  1  0.83  0.83  0.83  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LuTh2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LuTh2B
_chemical_formula_sum   'Lu3 Th6 B3'
_cell_volume   294.64
_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
  Lu  Lu0  3  0.0  0.0  0.34  1.0
  Th  Th1  3  0.0  0.0  0.17  1.0
  Th  Th2  3  0.0  0.0  0.51  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Lu Th Th B
Lu Th Th B 0 1 o o o 0 2 o o o 2 3 + + + 
Th2LuB 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 single-bond geometry to one Lu(1) atom. The Th(1)-Lu(1) bond length is 2.14 Å. In the second Th site, Th(2) is bonded in a distorted linear geometry to one Lu(1) and one B(1) atom. The Th(2)-Lu(1) bond length is 2.14 Å. The Th(2)-B(1) bond length is 2.14 Å. Lu(1) is bonded to one Th(1), one Th(2), and three equivalent B(1) atoms to form LuTh2B3 trigonal bipyramids that share corners with six equivalent Lu(1)Th2B3 trigonal bipyramids and  a cornercorner with one B(1)Lu3Th trigonal pyramid. All Lu(1)-B(1) bond lengths are 2.99 Å. B(1) is bonded to one Th(2) and three equivalent Lu(1) atoms to form distorted BLu3Th trigonal pyramids that share  a cornercorner with one Lu(1)Th2B3 trigonal bipyramid and corners with six equivalent B(1)Lu3Th trigonal pyramids.