data_RbGa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbGa2B
_chemical_formula_sum   'Rb1 Ga2 B1'
_cell_volume   86.48
_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  0.51  0.51  0.51  1.0
  Ga  Ga1  1  0.26  0.26  0.26  1.0
  Ga  Ga2  1  0.75  0.75  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_RbGa2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbGa2B
_chemical_formula_sum   'Rb3 Ga6 B3'
_cell_volume   259.43
_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  0.49  1.0
  Ga  Ga1  3  0.0  0.0  0.25  1.0
  Ga  Ga2  3  0.0  0.0  0.74  1.0
  B  B3  3  0.0  0.0  -0.0  1.0

Rb Ga Ga B
RbGa2B is Heusler structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ga(1), four equivalent Ga(2), and six equivalent B(1) atoms. There is one shorter (2.98 Å) and three longer (3.06 Å) Rb(1)-Ga(1) bond lengths. There is one shorter (2.98 Å) and three longer (3.06 Å) Rb(1)-Ga(2) bond lengths. There are three shorter (3.44 Å) and three longer (3.58 Å) Rb(1)-B(1) bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Rb(1) atoms to form GaRb4 tetrahedra that share corners with twelve equivalent B(1)Rb6 octahedra, corners with four equivalent Ga(2)Rb4 tetrahedra, corners with twelve equivalent Ga(1)Rb4 tetrahedra, edges with six equivalent Ga(2)Rb4 tetrahedra, and faces with four equivalent B(1)Rb6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second Ga site, Ga(2) is bonded to four equivalent Rb(1) atoms to form GaRb4 tetrahedra that share corners with twelve equivalent B(1)Rb6 octahedra, corners with four equivalent Ga(1)Rb4 tetrahedra, corners with twelve equivalent Ga(2)Rb4 tetrahedra, edges with six equivalent Ga(1)Rb4 tetrahedra, and faces with four equivalent B(1)Rb6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. B(1) is bonded to six equivalent Rb(1) atoms to form distorted BRb6 octahedra that share corners with six equivalent B(1)Rb6 octahedra, corners with twelve equivalent Ga(1)Rb4 tetrahedra, corners with twelve equivalent Ga(2)Rb4 tetrahedra, edges with twelve equivalent B(1)Rb6 octahedra, faces with four equivalent Ga(1)Rb4 tetrahedra, and faces with four equivalent Ga(2)Rb4 tetrahedra. The corner-sharing octahedral tilt angles are 3°.