data_ScPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   140.87
_cell_angle_beta   134.47
_cell_angle_gamma   61.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd
_chemical_formula_sum   'Sc2 Pd2'
_cell_volume   72.42
_cell_formula_units_Z   2
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  Sc2  1  0.83  0.06  0.11  1.0
  Sc  Sc3  1  0.0  0.06  0.58  1.0
  Pd  Pd0  1  0.0  0.17  0.14  1.0
  Pd  Pd1  1  0.83  0.94  0.55  1.0

data_ScPd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.66
_cell_length_b   4.22
_cell_length_c   5.46
_cell_angle_alpha   112.76
_cell_angle_beta   109.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScPd
_chemical_formula_sum   'Sc2 Pd2'
_cell_volume   72.42
_cell_formula_units_Z   2
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
  Sc  Sc0  2  0.36  0.27  0.36  1.0
  Pd  Pd1  2  0.21  0.18  0.1  1.0

Sc Sc Pd Pd