data_Ta4FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4FeRu
_chemical_formula_sum   'Ta4 Fe1 Ru1'
_cell_volume   104.45
_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
  Ta  Ta2  1  0.8  0.8  0.67  1.0
  Ta  Ta3  1  0.8  0.67  0.8  1.0
  Ta  Ta4  1  0.67  0.8  0.8  1.0
  Ta  Ta5  1  0.67  0.67  0.67  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.87  0.87  0.87  1.0

data_Ta4FeRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   12.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta4FeRu
_chemical_formula_sum   'Ta12 Fe3 Ru3'
_cell_volume   313.36
_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
  Ta  Ta0  9  0.09  0.04  0.24  1.0
  Ta  Ta1  3  0.0  0.0  0.33  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.13  1.0

Ta Ta Ta Ta Fe Ru
Ta4RuFe crystallizes in the trigonal R3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Ta(2), two equivalent Ta(1), one Ru(1), and one Fe(1) atom. The Ta(1)-Ta(2) bond length is 1.21 Å. Both Ta(1)-Ta(1) bond lengths are 0.70 Å. The Ta(1)-Ru(1) bond length is 1.47 Å. The Ta(1)-Fe(1) bond length is 2.91 Å. In the second Ta site, Ta(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Ru(1), and three equivalent Fe(1) atoms. All Ta(2)-Ru(1) bond lengths are 3.53 Å. All Ta(2)-Fe(1) bond lengths are 3.05 Å. Ru(1) is bonded in a 4-coordinate geometry to three equivalent Ta(1), three equivalent Ta(2), and one Fe(1) atom. The Ru(1)-Fe(1) bond length is 1.70 Å. Fe(1) is bonded in a distorted single-bond geometry to three equivalent Ta(1), three equivalent Ta(2), and one Ru(1) atom.