data_TaFe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Pd
_chemical_formula_sum   'Ta1 Fe2 Pd1'
_cell_volume   54.98
_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  0.93  0.93  0.0  1.0
  Fe  Fe0  1  0.93  0.0  0.85  1.0
  Fe  Fe1  1  0.0  0.93  0.85  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TaFe2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2Pd
_chemical_formula_sum   'Ta2 Fe4 Pd2'
_cell_volume   109.96
_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  0.43  0.5  -0.0  1.0
  Fe  Fe1  4  0.46  0.46  0.85  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

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