data_TmMg2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmMg2Ga
_chemical_formula_sum   'Tm1 Mg2 Ga1'
_cell_volume   86.71
_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
  Tm  Tm3  1  0.51  0.51  0.51  1.0
  Mg  Mg1  1  0.76  0.76  0.76  1.0
  Mg  Mg2  1  0.27  0.27  0.27  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_TmMg2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmMg2Ga
_chemical_formula_sum   'Tm3 Mg6 Ga3'
_cell_volume   260.12
_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
  Tm  Tm0  3  0.0  0.0  0.49  1.0
  Mg  Mg1  3  0.0  0.0  0.24  1.0
  Mg  Mg2  3  0.0  0.0  0.73  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Tm Mg Mg Ga
Mg2TmGa is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1) and four equivalent Ga(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Mg(1)-Tm(1) bond lengths. There is one shorter (2.96 Å) and three longer (3.07 Å) Mg(1)-Ga(1) bond lengths. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1) and four equivalent Ga(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Mg(2)-Tm(1) bond lengths. There are three shorter (2.97 Å) and one longer (3.28 Å) Mg(2)-Ga(1) bond length. Tm(1) is bonded in a 14-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and six equivalent Ga(1) atoms. There are three shorter (3.42 Å) and three longer (3.61 Å) Tm(1)-Ga(1) bond lengths. Ga(1) is bonded in a 14-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and six equivalent Tm(1) atoms.