data_Fe2SbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.98
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SbPd
_chemical_formula_sum   'Fe2 Sb1 Pd1'
_cell_volume   61.28
_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  0.87  0.99  0.0  1.0
  Sb  Sb3  1  0.0  0.99  0.05  1.0
  Pd  Pd2  1  0.87  0.0  0.05  1.0

data_Fe2SbPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.75
_cell_length_b   3.98
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Fe2SbPd
_chemical_formula_sum   'Fe2 Sb1 Pd1'
_cell_volume   61.28
_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  0.0  0.5  0.0  1.0
  Fe  Fe1  1  0.87  0.5  0.0  1.0
  Sb  Sb2  1  0.0  0.5  0.05  1.0
  Pd  Pd3  1  0.87  0.5  0.05  1.0

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