data_Ta2FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   144.71
_cell_angle_beta   135.13
_cell_angle_gamma   58.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeSi
_chemical_formula_sum   'Ta2 Fe1 Si1'
_cell_volume   59.76
_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  0.6  0.0  0.03  1.0
  Ta  Ta3  1  0.0  0.0  0.48  1.0
  Fe  Fe0  1  0.0  0.02  0.12  1.0
  Si  Si1  1  0.0  0.0  0.61  1.0

data_Ta2FeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.04
_cell_length_c   5.29
_cell_angle_alpha   112.44
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeSi
_chemical_formula_sum   'Ta2 Fe1 Si1'
_cell_volume   59.76
_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  0.52  0.52  0.52  1.0
  Ta  Ta1  1  0.58  0.97  0.58  1.0
  Fe  Fe2  1  0.88  0.9  0.9  1.0
  Si  Si3  1  0.39  0.39  0.39  1.0

Ta Ta Fe Si
Ta Ta Fe Si 0 2 + o o 0 1 + o o 1 3 o o o 1 2 o o o 