data_RbBa2Lu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbBa2Lu
_chemical_formula_sum   'Rb1 Ba2 Lu1'
_cell_volume   213.91
_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  Rb3  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.12  0.12  0.12  1.0
  Ba  Ba1  1  0.37  0.37  0.37  1.0
  Lu  Lu2  1  0.75  0.75  0.75  1.0

data_RbBa2Lu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   16.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbBa2Lu
_chemical_formula_sum   'Rb3 Ba6 Lu3'
_cell_volume   641.72
_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  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.63  1.0
  Ba  Ba2  3  0.0  0.0  0.88  1.0
  Lu  Lu3  3  0.0  0.0  0.25  1.0

Rb Ba Ba Lu
Rb Ba Ba Lu 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
RbBa2Lu crystallizes in the trigonal R3m space group. Rb(1) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Ba(2), and four equivalent Lu(1) atoms. The Rb(1)-Ba(1) bond length is 1.98 Å. All Rb(1)-Ba(2) bond lengths are 3.93 Å. There are three shorter (4.09 Å) and one longer (4.16 Å) Rb(1)-Lu(1) bond length. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Rb(1), four equivalent Ba(2), and three equivalent Lu(1) atoms. There are three shorter (4.09 Å) and one longer (4.16 Å) Ba(1)-Ba(2) bond length. All Ba(1)-Lu(1) bond lengths are 3.93 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent Rb(1), four equivalent Ba(1), and three equivalent Lu(1) atoms. All Ba(2)-Lu(1) bond lengths are 3.93 Å. Lu(1) is bonded in a 10-coordinate geometry to four equivalent Rb(1), three equivalent Ba(1), and three equivalent Ba(2) atoms.