data_TaFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   148.68
_cell_angle_beta   148.68
_cell_angle_gamma   44.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeAs
_chemical_formula_sum   'Ta1 Fe1 As1'
_cell_volume   42.84
_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  0.69  1.0
  Fe  Fe1  1  0.0  0.0  0.55  1.0
  As  As0  1  0.0  0.0  0.79  1.0

data_TaFeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   112.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFeAs
_chemical_formula_sum   'Ta2 Fe2 As2'
_cell_volume   85.67
_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  0.31  1.0
  Fe  Fe1  2  0.0  0.0  0.45  1.0
  As  As2  2  0.0  0.0  0.21  1.0

Ta Fe As
TaFeAs is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TaFeAs clusters. Ta(1) is bonded in a linear geometry to one Fe(1) and one As(1) atom. The Ta(1)-Fe(1) bond length is 0.78 Å. The Ta(1)-As(1) bond length is 0.54 Å. Fe(1) is bonded in a single-bond geometry to one Ta(1) atom. As(1) is bonded in a single-bond geometry to one Ta(1) atom.