data_RbGd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbGd2B
_chemical_formula_sum   'Rb1 Gd2 B1'
_cell_volume   92.48
_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  0.59  0.59  0.59  1.0
  Gd  Gd1  1  0.38  0.38  0.38  1.0
  Gd  Gd2  1  0.79  0.79  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_RbGd2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbGd2B
_chemical_formula_sum   'Rb3 Gd6 B3'
_cell_volume   277.44
_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
  Gd  Gd1  3  0.0  0.0  0.21  1.0
  Gd  Gd2  3  0.0  0.0  0.62  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Rb Gd Gd B
RbGd2B is Heusler structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded in a 11-coordinate geometry to four equivalent Gd(1), four equivalent Gd(2), and three equivalent B(1) atoms. There is one shorter (2.55 Å) and three longer (3.33 Å) Rb(1)-Gd(1) bond lengths. There is one shorter (2.55 Å) and three longer (3.33 Å) Rb(1)-Gd(2) bond lengths. All Rb(1)-B(1) bond lengths are 3.08 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 4-coordinate geometry to four equivalent Rb(1) and three equivalent B(1) atoms. All Gd(1)-B(1) bond lengths are 3.00 Å. In the second Gd site, Gd(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and four equivalent B(1) atoms. There is one shorter (2.55 Å) and three longer (3.33 Å) Gd(2)-B(1) bond lengths. B(1) is bonded in a 10-coordinate geometry to three equivalent Rb(1), three equivalent Gd(1), and four equivalent Gd(2) atoms.