data_Gd2TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2TaB
_chemical_formula_sum   'Gd2 Ta1 B1'
_cell_volume   85.18
_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
  Gd  Gd1  1  0.24  0.24  0.24  1.0
  Gd  Gd2  1  0.75  0.75  0.75  1.0
  Ta  Ta3  1  0.49  0.49  0.49  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Gd2TaB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Gd2TaB
_chemical_formula_sum   'Gd6 Ta3 B3'
_cell_volume   255.54
_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
  Gd  Gd0  3  0.0  0.0  0.25  1.0
  Gd  Gd1  3  0.0  0.0  0.76  1.0
  Ta  Ta2  3  0.0  0.0  0.51  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Gd Gd Ta B
Gd Gd Ta B 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 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 1 3 + + + 2 3 o o + 2 3 o + o 2 3 o + + 2 3 + o o 2 3 + o + 2 3 + + o 
Gd2TaB is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ta(1) and four equivalent B(1) atoms. There are three shorter (3.01 Å) and one longer (3.07 Å) Gd(1)-Ta(1) bond length. There is one shorter (2.88 Å) and three longer (3.07 Å) Gd(1)-B(1) bond lengths. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to four equivalent Ta(1) and four equivalent B(1) atoms. There are three shorter (3.01 Å) and one longer (3.07 Å) Gd(2)-Ta(1) bond length. There are three shorter (3.01 Å) and one longer (3.07 Å) Gd(2)-B(1) bond length. Ta(1) is bonded in a body-centered cubic geometry to four equivalent Gd(1) and four equivalent Gd(2) atoms. B(1) is bonded in a body-centered cubic geometry to four equivalent Gd(1) and four equivalent Gd(2) atoms.