data_LiThU2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiThU2
_chemical_formula_sum   'Li1 Th1 U2'
_cell_volume   94.46
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Th  Th1  1  0.61  0.61  0.61  1.0
  U  U2  1  0.42  0.42  0.42  1.0
  U  U3  1  0.81  0.81  0.81  1.0

data_LiThU2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiThU2
_chemical_formula_sum   'Li3 Th3 U6'
_cell_volume   283.39
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Th  Th1  3  0.0  0.0  0.39  1.0
  U  U2  3  0.0  0.0  0.19  1.0
  U  U3  3  0.0  0.0  0.58  1.0

Li Th U U
Li Th U U 0 3 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
LiU2Th crystallizes in the trigonal R3m space group. Li(1) is bonded in a 1-coordinate geometry to one U(2), three equivalent U(1), and three equivalent Th(1) atoms. The Li(1)-U(2) bond length is 2.41 Å. All Li(1)-U(1) bond lengths are 3.15 Å. All Li(1)-Th(1) bond lengths are 3.02 Å. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one Th(1) atom. The U(1)-Th(1) bond length is 2.41 Å. In the second U site, U(2) is bonded in a distorted linear geometry to one Li(1) and one Th(1) atom. The U(2)-Th(1) bond length is 2.41 Å. Th(1) is bonded in a 5-coordinate geometry to three equivalent Li(1), one U(1), and one U(2) atom.