data_ScFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFePd2
_chemical_formula_sum   'Sc1 Fe1 Pd2'
_cell_volume   62.46
_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  0.8  0.0  0.0  1.0
  Pd  Pd1  1  0.4  0.44  0.79  1.0
  Pd  Pd2  1  0.4  0.56  0.79  1.0

data_ScFePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.19
_cell_length_c   4.19
_cell_angle_alpha   96.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFePd2
_chemical_formula_sum   'Sc1 Fe1 Pd2'
_cell_volume   62.46
_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  0.8  0.0  1.0
  Pd  Pd2  1  0.79  0.4  0.44  1.0
  Pd  Pd3  1  0.79  0.4  0.56  1.0

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