data_TaFePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.29
_cell_length_c   2.76
_cell_angle_alpha   79.23
_cell_angle_beta   75.62
_cell_angle_gamma   25.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFePd
_chemical_formula_sum   'Ta1 Fe1 Pd1'
_cell_volume   45.33
_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  0.8  0.09  0.98  1.0
  Fe  Fe0  1  0.8  0.09  0.02  1.0
  Pd  Pd1  1  0.8  0.09  0.09  1.0

data_TaFePd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.6
_cell_length_b   12.05
_cell_length_c   2.76
_cell_angle_alpha   90.0
_cell_angle_beta   130.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFePd
_chemical_formula_sum   'Ta2 Fe2 Pd2'
_cell_volume   90.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.13  0.0  0.22  1.0
  Fe  Fe1  2  0.09  0.0  0.18  1.0
  Pd  Pd2  2  0.02  0.0  0.11  1.0

Ta Fe Pd
Ta Fe Pd 0 1 o o + 1 2 o o o 