data_TaFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.49
_cell_angle_alpha   105.6
_cell_angle_beta   105.6
_cell_angle_gamma   37.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeSi2
_chemical_formula_sum   'Ta1 Fe1 Si2'
_cell_volume   54.39
_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  0.62  0.0  0.26  1.0
  Fe  Fe0  1  0.16  0.0  0.77  1.0
  Si  Si1  1  0.04  0.0  0.12  1.0
  Si  Si2  1  0.24  0.0  0.3  1.0

data_TaFeSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.49
_cell_length_c   4.56
_cell_angle_alpha   105.6
_cell_angle_beta   108.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeSi2
_chemical_formula_sum   'Ta1 Fe1 Si2'
_cell_volume   54.39
_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  0.26  0.62  1.0
  Fe  Fe1  1  0.0  0.77  0.16  1.0
  Si  Si2  1  0.0  0.12  0.04  1.0
  Si  Si3  1  0.0  0.3  0.24  1.0

Ta Fe Si Si