data_Rb2BaTh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2BaTh
_chemical_formula_sum   'Rb2 Ba1 Th1'
_cell_volume   223.99
_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  0.23  0.23  0.23  1.0
  Rb  Rb2  1  0.41  0.41  0.41  1.0
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Th  Th3  1  0.82  0.82  0.82  1.0

data_Rb2BaTh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   16.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Rb2BaTh
_chemical_formula_sum   'Rb6 Ba3 Th3'
_cell_volume   671.96
_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  0.59  1.0
  Rb  Rb1  3  0.0  0.0  0.77  1.0
  Ba  Ba2  3  0.0  0.0  0.0  1.0
  Th  Th3  3  0.0  0.0  0.18  1.0

Rb Rb Ba Th
Rb2BaTh crystallizes in the trigonal R3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 5-coordinate geometry to one Rb(2), one Ba(1), and three equivalent Th(1) atoms. The Rb(1)-Rb(2) bond length is 3.00 Å. The Rb(1)-Ba(1) bond length is 3.85 Å. All Rb(1)-Th(1) bond lengths are 4.14 Å. In the second Rb site, Rb(2) is bonded in a 7-coordinate geometry to one Rb(1), three equivalent Ba(1), and three equivalent Th(1) atoms. All Rb(2)-Ba(1) bond lengths are 4.14 Å. All Rb(2)-Th(1) bond lengths are 4.14 Å. Ba(1) is bonded in a distorted single-bond geometry to one Rb(1), three equivalent Rb(2), and one Th(1) atom. The Ba(1)-Th(1) bond length is 3.00 Å. Th(1) is bonded in a distorted single-bond geometry to three equivalent Rb(1), three equivalent Rb(2), and one Ba(1) atom.