data_Sc2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   7.54
_cell_angle_alpha   121.29
_cell_angle_beta   121.29
_cell_angle_gamma   33.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Pd
_chemical_formula_sum   'Sc4 Pd2'
_cell_volume   125.43
_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  0.12  0.0  0.79  1.0
  Sc  Sc3  1  0.88  0.0  0.78  1.0
  Sc  Sc4  1  0.44  0.0  0.55  1.0
  Sc  Sc5  1  0.21  0.0  0.54  1.0
  Pd  Pd0  1  0.51  0.0  0.15  1.0
  Pd  Pd1  1  0.82  0.0  0.18  1.0

data_Sc2Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.47
_cell_length_b   5.97
_cell_length_c   6.76
_cell_angle_alpha   72.34
_cell_angle_beta   75.12
_cell_angle_gamma   73.09
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc2Pd
_chemical_formula_sum   'Sc4 Pd2'
_cell_volume   125.43
_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  0.0  0.17  0.37  1.0
  Sc  Sc1  2  0.0  0.39  0.38  1.0
  Pd  Pd2  2  0.0  0.14  0.01  1.0

Sc Sc Sc Sc Pd Pd