data_Ta3Fe
_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   144.66
_cell_angle_beta   129.14
_cell_angle_gamma   63.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Fe
_chemical_formula_sum   'Ta3 Fe1'
_cell_volume   65.77
_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  Ta1  1  0.61  0.0  0.15  1.0
  Ta  Ta2  1  0.0  0.0  0.5  1.0
  Ta  Ta3  1  0.0  0.27  0.36  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Ta3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.55
_cell_length_c   5.29
_cell_angle_alpha   115.43
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Fe
_chemical_formula_sum   'Ta3 Fe1'
_cell_volume   65.77
_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  0.15  0.54  1.0
  Ta  Ta1  1  0.0  0.5  0.5  1.0
  Ta  Ta2  1  0.73  0.08  0.08  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ta Ta Ta Fe