data_TaFeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   143.86
_cell_angle_beta   127.9
_cell_angle_gamma   65.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeW2
_chemical_formula_sum   'Ta1 Fe1 W2'
_cell_volume   61.37
_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  Ta1  1  0.59  0.0  0.12  1.0
  Fe  Fe0  1  0.0  0.0  0.6  1.0
  W  W2  1  0.0  0.0  0.35  1.0
  W  W3  1  0.0  0.24  0.17  1.0

data_TaFeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.49
_cell_length_c   5.11
_cell_angle_alpha   116.05
_cell_angle_beta   108.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeW2
_chemical_formula_sum   'Ta1 Fe1 W2'
_cell_volume   61.37
_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  Ta0  1  0.0  0.12  0.53  1.0
  Fe  Fe1  1  0.0  0.6  0.6  1.0
  W  W2  1  0.0  0.35  0.35  1.0
  W  W3  1  0.76  0.93  0.93  1.0

Ta Fe W W
Ta Fe W W 0 2 + o o 1 2 o o o 1 3 o o + 2 3 o o o 
TaW2Fe crystallizes in the triclinic P1 space group. Ta(1) is bonded in a distorted single-bond geometry to one W(1) and three equivalent W(2) atoms. The Ta(1)-W(1) bond length is 1.68 Å. There are a spread of Ta(1)-W(2) bond distances ranging from 2.66-3.01 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a distorted L-shaped geometry to one Ta(1), one W(2), and one Fe(1) atom. The W(1)-W(2) bond length is 2.04 Å. The W(1)-Fe(1) bond length is 1.31 Å. In the second W site, W(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1), one W(1), and two equivalent Fe(1) atoms. There is one shorter (2.04 Å) and one longer (2.45 Å) W(2)-Fe(1) bond length. Fe(1) is bonded in a 1-coordinate geometry to one W(1) and two equivalent W(2) atoms.