data_Rb2ThCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2ThCu
_chemical_formula_sum   'Rb2 Th1 Cu1'
_cell_volume   169.21
_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
  Rb  Rb1  1  0.59  0.59  0.59  1.0
  Rb  Rb2  1  0.2  0.2  0.2  1.0
  Th  Th3  1  0.39  0.39  0.39  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Rb2ThCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   15.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Rb2ThCu
_chemical_formula_sum   'Rb6 Th3 Cu3'
_cell_volume   507.64
_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
  Rb  Rb0  3  0.0  0.0  0.41  1.0
  Rb  Rb1  3  0.0  0.0  0.8  1.0
  Th  Th2  3  0.0  0.0  0.61  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Rb Rb Th Cu
Rb2ThCu crystallizes in the trigonal R3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to one Th(1) and three equivalent Cu(1) atoms to form distorted corner-sharing RbThCu3 tetrahedra. The Rb(1)-Th(1) bond length is 2.97 Å. All Rb(1)-Cu(1) bond lengths are 3.79 Å. In the second Rb site, Rb(2) is bonded in a linear geometry to one Th(1) and one Cu(1) atom. The Rb(2)-Th(1) bond length is 2.97 Å. The Rb(2)-Cu(1) bond length is 2.97 Å. Th(1) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), and three equivalent Cu(1) atoms. All Th(1)-Cu(1) bond lengths are 3.69 Å. Cu(1) is bonded in a 1-coordinate geometry to one Rb(2), three equivalent Rb(1), and three equivalent Th(1) atoms.