data_FeSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.8
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSi2Pd
_chemical_formula_sum   'Fe1 Si2 Pd1'
_cell_volume   53.19
_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  0.51  0.9  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.51  0.0  0.31  1.0
  Pd  Pd1  1  0.0  0.9  0.31  1.0

data_FeSi2Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.8
_cell_length_b   3.03
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeSi2Pd
_chemical_formula_sum   'Fe1 Si2 Pd1'
_cell_volume   53.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.9  0.0  -0.0  1.0
  Si  Si1  1  0.0  0.0  0.31  1.0
  Si  Si2  1  0.0  0.5  0.0  1.0
  Pd  Pd3  1  0.9  0.5  0.31  1.0

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