data_FeSiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.93
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiPd2
_chemical_formula_sum   'Fe1 Si1 Pd2'
_cell_volume   56.71
_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
  Fe  Fe0  1  0.39  0.0  0.58  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.81  0.96  0.92  1.0
  Pd  Pd2  1  0.76  0.96  0.24  1.0

data_FeSiPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.93
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiPd2
_chemical_formula_sum   'Fe1 Si1 Pd2'
_cell_volume   56.71
_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
  Fe  Fe0  1  0.39  0.0  0.58  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.76  0.96  0.24  1.0
  Pd  Pd3  1  0.81  0.96  0.92  1.0

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