data_Ba2FePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   45.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FePd
_chemical_formula_sum   'Ba2 Fe1 Pd1'
_cell_volume   126.92
_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  0.0  0.3  1.0
  Ba  Ba1  1  0.25  0.0  0.62  1.0
  Fe  Fe2  1  0.0  0.0  0.13  1.0
  Pd  Pd3  1  0.25  0.0  0.29  1.0

data_Ba2FePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.85
_cell_length_c   6.31
_cell_angle_alpha   112.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FePd
_chemical_formula_sum   'Ba2 Fe1 Pd1'
_cell_volume   126.92
_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  0.3  0.3  1.0
  Ba  Ba1  1  0.75  0.62  0.62  1.0
  Fe  Fe2  1  0.0  0.13  0.13  1.0
  Pd  Pd3  1  0.75  0.29  0.29  1.0

Ba Ba Fe Pd
Ba Ba Fe Pd 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 