data_TaFeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   3.74
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeSi
_chemical_formula_sum   'Ta4 Fe4 Si4'
_cell_volume   161.38
_cell_formula_units_Z   4
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  Ta8  1  0.09  0.94  0.8  1.0
  Ta  Ta9  1  0.18  0.81  0.31  1.0
  Ta  Ta10  1  0.09  0.81  0.18  1.0
  Ta  Ta11  1  0.0  0.94  0.67  1.0
  Fe  Fe0  1  0.17  0.94  0.03  1.0
  Fe  Fe1  1  0.92  0.81  0.52  1.0
  Fe  Fe2  1  0.01  0.81  0.94  1.0
  Fe  Fe3  1  0.26  0.94  0.46  1.0
  Si  Si4  1  0.37  0.94  0.8  1.0
  Si  Si5  1  0.73  0.81  0.29  1.0
  Si  Si6  1  0.82  0.81  0.18  1.0
  Si  Si7  1  0.46  0.94  0.69  1.0

data_TaFeSi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.74
_cell_length_b   6.18
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaFeSi
_chemical_formula_sum   'Ta4 Fe4 Si4'
_cell_volume   161.38
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.5  0.81  1.0
  Ta  Ta1  2  0.06  0.41  0.68  1.0
  Fe  Fe2  2  0.06  0.58  0.04  1.0
  Fe  Fe3  2  0.06  0.67  0.47  1.0
  Si  Si4  2  0.06  0.77  0.81  1.0
  Si  Si5  2  0.06  0.87  0.7  1.0

Ta Ta Ta Ta Fe Fe Fe Fe Si Si Si Si