data_BaFe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.13
_cell_angle_alpha   110.01
_cell_angle_beta   110.01
_cell_angle_gamma   56.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Pd
_chemical_formula_sum   'Ba1 Fe2 Pd1'
_cell_volume   91.47
_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
  Ba  Ba0  1  0.68  0.0  0.82  1.0
  Fe  Fe1  1  0.22  0.0  0.37  1.0
  Fe  Fe2  1  0.15  0.0  0.28  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BaFe2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.4
_cell_length_c   6.13
_cell_angle_alpha   110.01
_cell_angle_beta   90.0
_cell_angle_gamma   118.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Pd
_chemical_formula_sum   'Ba1 Fe2 Pd1'
_cell_volume   91.47
_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
  Ba  Ba0  1  0.0  0.32  0.18  1.0
  Fe  Fe1  1  0.0  0.78  0.63  1.0
  Fe  Fe2  1  0.0  0.85  0.72  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ba Fe Fe Pd