data_Ba2GdTm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GdTm
_chemical_formula_sum   'Ba2 Gd1 Tm1'
_cell_volume   171.63
_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
  Ba  Ba0  1  0.62  0.62  0.62  1.0
  Ba  Ba1  1  0.21  0.21  0.21  1.0
  Gd  Gd2  1  0.0  0.0  0.0  1.0
  Tm  Tm3  1  0.41  0.41  0.41  1.0

data_Ba2GdTm
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2GdTm
_chemical_formula_sum   'Ba6 Gd3 Tm3'
_cell_volume   514.9
_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
  Ba  Ba0  3  0.0  0.0  0.38  1.0
  Ba  Ba1  3  0.0  0.0  0.79  1.0
  Gd  Gd2  3  0.0  0.0  0.0  1.0
  Tm  Tm3  3  0.0  0.0  0.59  1.0

Ba Ba Gd Tm
Ba2TmGd is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to three equivalent Ba(2), four equivalent Tm(1), and three equivalent Gd(1) atoms. All Ba(1)-Ba(2) bond lengths are 3.79 Å. There is one shorter (3.14 Å) and three longer (4.10 Å) Ba(1)-Tm(1) bond lengths. All Ba(1)-Gd(1) bond lengths are 3.68 Å. In the second Ba site, Ba(2) is bonded in a distorted linear geometry to three equivalent Ba(1), one Tm(1), and four equivalent Gd(1) atoms. The Ba(2)-Tm(1) bond length is 3.14 Å. There is one shorter (3.14 Å) and three longer (4.10 Å) Ba(2)-Gd(1) bond lengths. Tm(1) is bonded in a distorted linear geometry to one Ba(2), four equivalent Ba(1), and three equivalent Gd(1) atoms. All Tm(1)-Gd(1) bond lengths are 3.79 Å. Gd(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Ba(2), and three equivalent Tm(1) atoms.