data_ScP2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP2Pd
_chemical_formula_sum   'Sc1 P2 Pd1'
_cell_volume   64.08
_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  0.03  1.0
  P  P0  1  0.37  0.0  0.26  1.0
  P  P1  1  0.0  0.0  0.74  1.0
  Pd  Pd2  1  0.37  0.0  0.08  1.0

data_ScP2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP2Pd
_chemical_formula_sum   'Sc1 P2 Pd1'
_cell_volume   64.08
_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  0.03  1.0
  P  P1  1  0.0  0.0  0.74  1.0
  P  P2  1  0.37  0.0  0.26  1.0
  Pd  Pd3  1  0.37  0.0  0.08  1.0

Sc P P Pd