data_Tm2TaW
_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   Tm2TaW
_chemical_formula_sum   'Tm2 Ta1 W1'
_cell_volume   87.01
_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  Tm1  1  0.76  0.76  0.76  1.0
  Tm  Tm2  1  0.28  0.28  0.28  1.0
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.52  0.52  0.52  1.0

data_Tm2TaW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tm2TaW
_chemical_formula_sum   'Tm6 Ta3 W3'
_cell_volume   261.02
_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  0.24  1.0
  Tm  Tm1  3  0.0  0.0  0.72  1.0
  Ta  Ta2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.48  1.0

Tm Tm Ta W
Tm Tm Ta W 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o - 
Tm2TaW is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ta(1) and four equivalent W(1) atoms. There is one shorter (2.94 Å) and three longer (3.08 Å) Tm(1)-Ta(1) bond lengths. There is one shorter (2.94 Å) and three longer (3.08 Å) Tm(1)-W(1) bond lengths. In the second Tm site, Tm(2) is bonded in a 8-coordinate geometry to four equivalent Ta(1) and four equivalent W(1) atoms. There are three shorter (2.96 Å) and one longer (3.36 Å) Tm(2)-Ta(1) bond length. There is one shorter (2.94 Å) and three longer (3.08 Å) Tm(2)-W(1) bond lengths. Ta(1) is bonded in a 14-coordinate geometry to four equivalent Tm(1), four equivalent Tm(2), and six equivalent W(1) atoms. There are three shorter (3.40 Å) and three longer (3.64 Å) Ta(1)-W(1) bond lengths. W(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1), four equivalent Tm(2), and six equivalent Ta(1) atoms.