data_LiThPa2
_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   LiThPa2
_chemical_formula_sum   'Li1 Th1 Pa2'
_cell_volume   99.22
_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  Th3  1  0.67  0.67  0.67  1.0
  Pa  Pa1  1  0.51  0.51  0.51  1.0
  Pa  Pa2  1  0.84  0.84  0.84  1.0

data_LiThPa2
_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   LiThPa2
_chemical_formula_sum   'Li3 Th3 Pa6'
_cell_volume   297.65
_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  0.33  1.0
  Pa  Pa2  3  0.0  0.0  0.16  1.0
  Pa  Pa3  3  0.0  0.0  0.49  1.0

Li Th Pa Pa
Li Th Pa Pa 0 3 - - - 1 2 o o o 1 3 o o o 
LiPa2Th crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one Pa(2) and three equivalent Th(1) atoms. The Li(1)-Pa(2) bond length is 2.07 Å. All Li(1)-Th(1) bond lengths are 3.00 Å. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a single-bond geometry to one Th(1) atom. The Pa(1)-Th(1) bond length is 2.07 Å. In the second Pa site, Pa(2) is bonded in a linear geometry to one Li(1) and one Th(1) atom. The Pa(2)-Th(1) bond length is 2.07 Å. Th(1) is bonded to three equivalent Li(1), one Pa(1), and one Pa(2) atom to form distorted corner-sharing ThLi3Pa2 trigonal bipyramids.