data_TaFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Si
_chemical_formula_sum   'Ta1 Fe2 Si1'
_cell_volume   49.43
_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  Ta3  1  0.0  0.0  0.05  1.0
  Fe  Fe0  1  0.42  0.42  0.78  1.0
  Fe  Fe1  1  0.42  0.42  0.32  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TaFe2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2Si
_chemical_formula_sum   'Ta2 Fe4 Si2'
_cell_volume   98.86
_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  0.05  1.0
  Fe  Fe1  2  0.42  0.0  0.32  1.0
  Fe  Fe2  2  0.42  0.0  0.78  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Ta Fe Fe Si
Ta Fe Fe Si 0 3 o o o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
TaFe2Si crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a single-bond geometry to four Fe(2,2) and one Si(1) atom. There are a spread of Ta(1)-Fe(2,2) bond distances ranging from 2.37-2.84 Å. The Ta(1)-Si(1) bond length is 0.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Fe(2), four equivalent Fe(1), and four equivalent Si(1) atoms. The Fe(1)-Fe(2) bond length is 2.81 Å. All Fe(1)-Fe(1) bond lengths are 2.85 Å. There are a spread of Fe(1)-Si(1) bond distances ranging from 2.18-2.69 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to four equivalent Ta(1), one Fe(1), and four equivalent Fe(2) atoms. All Fe(2)-Fe(2) bond lengths are 2.85 Å. In the third Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Fe(2), four equivalent Fe(1), and four equivalent Si(1) atoms. The Fe(1)-Fe(2) bond length is 2.81 Å. There are a spread of Fe(1)-Si(1) bond distances ranging from 2.18-2.69 Å. In the fourth Fe site, Fe(2) is bonded in a 9-coordinate geometry to four equivalent Ta(1), one Fe(1), and four equivalent Fe(2) atoms. Si(1) is bonded in a single-bond geometry to one Ta(1) and four Fe(1,1) atoms.