data_LaErTh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaErTh2
_chemical_formula_sum   'La1 Er1 Th2'
_cell_volume   131.73
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Er  Er0  1  0.04  0.04  0.04  1.0
  Th  Th2  1  0.02  0.02  0.02  1.0
  Th  Th3  1  0.06  0.06  0.06  1.0

data_LaErTh2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   13.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaErTh2
_chemical_formula_sum   'La3 Er3 Th6'
_cell_volume   395.18
_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
  La  La0  3  0.0  0.0  0.0  1.0
  Er  Er1  3  0.0  0.0  0.96  1.0
  Th  Th2  3  0.0  0.0  0.94  1.0
  Th  Th3  3  0.0  0.0  0.98  1.0

La Er Th Th
La Er Th Th 0 2 o o o 1 2 o o o 1 3 o o o 
Th2ErLa is Cyanogen Chloride-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Th2ErLa clusters. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a linear geometry to one Er(1) and one La(1) atom. The Th(1)-Er(1) bond length is 0.27 Å. The Th(1)-La(1) bond length is 0.27 Å. In the second Th site, Th(2) is bonded in a single-bond geometry to one Er(1) atom. The Th(2)-Er(1) bond length is 0.27 Å. Er(1) is bonded in a linear geometry to one Th(1) and one Th(2) atom. La(1) is bonded in a single-bond geometry to one Th(1) atom.