data_TaFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   135.16
_cell_angle_beta   133.05
_cell_angle_gamma   66.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Ni
_chemical_formula_sum   'Ta1 Fe2 Ni1'
_cell_volume   51.52
_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  0.0  0.0  0.89  1.0
  Fe  Fe0  1  0.78  0.0  0.95  1.0
  Fe  Fe1  1  0.0  0.86  0.94  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_TaFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.72
_cell_length_c   4.67
_cell_angle_alpha   113.48
_cell_angle_beta   112.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Ni
_chemical_formula_sum   'Ta1 Fe2 Ni1'
_cell_volume   51.52
_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  0.89  0.89  1.0
  Fe  Fe1  1  0.0  0.95  0.17  1.0
  Fe  Fe2  1  0.14  0.08  0.08  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ta Fe Fe Ni
Ta Fe Fe Ni 0 3 o o + 1 2 + - o 1 3 + o + 2 3 o + + 