data_Fe3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.85
_cell_length_b   12.85
_cell_length_c   12.85
_cell_angle_alpha   167.95
_cell_angle_beta   167.95
_cell_angle_gamma   17.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Pd4
_chemical_formula_sum   'Fe3 Pd4'
_cell_volume   92.51
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.39  1.0
  Fe  Fe2  1  0.0  0.0  0.04  1.0
  Pd  Pd3  1  0.0  0.0  0.6  1.0
  Pd  Pd4  1  0.0  0.0  0.82  1.0
  Pd  Pd5  1  0.0  0.0  0.44  1.0
  Pd  Pd6  1  0.0  0.0  0.98  1.0

data_Fe3Pd4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   12.85
_cell_angle_alpha   90.0
_cell_angle_beta   98.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Pd4
_chemical_formula_sum   'Fe6 Pd8'
_cell_volume   185.02
_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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.61  1.0
  Fe  Fe2  2  0.0  0.0  0.96  1.0
  Pd  Pd3  2  0.0  0.0  0.02  1.0
  Pd  Pd4  2  0.0  0.0  0.18  1.0
  Pd  Pd5  2  0.0  0.0  0.4  1.0
  Pd  Pd6  2  0.0  0.0  0.56  1.0

Fe Fe Fe Pd Pd Pd Pd
Fe Fe Fe Pd Pd Pd Pd 0 6 o o - 0 2 o o o 0 4 o o - 1 5 o o o 1 3 o o o 2 4 o o - 3 3 + o + 3 3 o + + 3 5 o o o 3 4 o o o 4 4 + o + 4 4 o + + 4 6 o o o 