data_TaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   153.2
_cell_angle_beta   153.2
_cell_angle_gamma   38.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2
_chemical_formula_sum   'Ta1 Fe2'
_cell_volume   38.89
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.48  1.0
  Fe  Fe1  1  0.0  0.0  0.42  1.0

data_TaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   109.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2
_chemical_formula_sum   'Ta2 Fe4'
_cell_volume   77.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.42  0.0  0.42  1.0
  Fe  Fe2  2  0.48  0.0  0.48  1.0

Ta Fe Fe
Ta Fe Fe 0 0 + o + 0 0 o + + 0 1 o o - 0 1 o o o 0 2 o o o 1 2 o o o 
TaFe2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TaFe2 clusters. Ta(1) is bonded in a 1-coordinate geometry to one Fe(2) atom. The Ta(1)-Fe(2) bond length is 2.40 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2) atom. The Fe(1)-Fe(2) bond length is 0.35 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Ta(1) and one Fe(1) atom.