data_ScRePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   2.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRePd2
_chemical_formula_sum   'Sc1 Re1 Pd2'
_cell_volume   63.82
_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
  Re  Re2  1  0.81  0.0  0.0  1.0
  Pd  Pd0  1  0.41  0.02  0.4  1.0
  Pd  Pd1  1  0.41  0.98  0.4  1.0

data_ScRePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   110.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRePd2
_chemical_formula_sum   'Sc1 Re1 Pd2'
_cell_volume   63.82
_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
  Re  Re1  1  -0.0  0.81  0.0  1.0
  Pd  Pd2  1  0.4  0.41  0.02  1.0
  Pd  Pd3  1  0.4  0.41  0.98  1.0

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