data_Ta2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   146.52
_cell_angle_beta   129.3
_cell_angle_gamma   62.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeAu
_chemical_formula_sum   'Ta2 Fe1 Au1'
_cell_volume   65.37
_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  0.55  0.0  0.24  1.0
  Ta  Ta3  1  0.0  0.0  0.94  1.0
  Fe  Fe1  1  0.0  0.0  0.22  1.0
  Au  Au0  1  0.55  0.0  0.39  1.0

data_Ta2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.6
_cell_length_c   5.37
_cell_angle_alpha   115.35
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeAu
_chemical_formula_sum   'Ta2 Fe1 Au1'
_cell_volume   65.37
_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  0.06  0.06  0.06  1.0
  Ta  Ta1  1  0.31  0.76  0.31  1.0
  Fe  Fe2  1  0.78  0.78  0.78  1.0
  Au  Au3  1  0.15  0.61  0.15  1.0

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