data_ScFe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.95
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Pd
_chemical_formula_sum   'Sc1 Fe2 Pd1'
_cell_volume   58.69
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.98  0.1  1.0
  Fe  Fe1  1  0.77  0.0  0.1  1.0
  Pd  Pd2  1  0.77  0.98  0.0  1.0

data_ScFe2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.95
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Pd
_chemical_formula_sum   'Sc1 Fe2 Pd1'
_cell_volume   58.69
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.98  0.1  1.0
  Fe  Fe2  1  0.77  0.0  0.1  1.0
  Pd  Pd3  1  0.77  0.98  -0.0  1.0

Sc Fe Fe Pd
Sc Fe Fe Pd 0 1 o - o 2 3 o - o 