data_Rb2BaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2BaTi
_chemical_formula_sum   'Rb2 Ba1 Ti1'
_cell_volume   214.17
_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  0.12  0.12  0.12  1.0
  Rb  Rb2  1  0.37  0.37  0.37  1.0
  Ba  Ba0  1  0.75  0.75  0.75  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_Rb2BaTi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   16.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Rb2BaTi
_chemical_formula_sum   'Rb6 Ba3 Ti3'
_cell_volume   642.51
_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  0.63  1.0
  Rb  Rb1  3  0.0  0.0  0.88  1.0
  Ba  Ba2  3  0.0  0.0  0.25  1.0
  Ti  Ti3  3  0.0  0.0  0.0  1.0

Rb Rb Ba Ti
Rb2BaTi crystallizes in the trigonal R3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a single-bond geometry to four equivalent Rb(2), three equivalent Ba(1), and one Ti(1) atom. There are three shorter (4.11 Å) and one longer (4.13 Å) Rb(1)-Rb(2) bond length. All Rb(1)-Ba(1) bond lengths are 3.94 Å. The Rb(1)-Ti(1) bond length is 2.02 Å. In the second Rb site, Rb(2) is bonded in a 10-coordinate geometry to four equivalent Rb(1), three equivalent Ba(1), and three equivalent Ti(1) atoms. All Rb(2)-Ba(1) bond lengths are 3.94 Å. All Rb(2)-Ti(1) bond lengths are 3.94 Å. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Rb(1), three equivalent Rb(2), and four equivalent Ti(1) atoms. There are three shorter (4.11 Å) and one longer (4.13 Å) Ba(1)-Ti(1) bond length. Ti(1) is bonded in a single-bond geometry to one Rb(1), three equivalent Rb(2), and four equivalent Ba(1) atoms.