data_ScPd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   4.55
_cell_angle_alpha   97.72
_cell_angle_beta   97.72
_cell_angle_gamma   36.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd2Cl
_chemical_formula_sum   'Sc1 Pd2 Cl1'
_cell_volume   70.19
_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  0.51  0.0  0.25  1.0
  Pd  Pd1  1  0.34  0.0  0.22  1.0
  Pd  Pd2  1  0.68  0.0  0.29  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ScPd2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.55
_cell_length_c   5.09
_cell_angle_alpha   97.72
_cell_angle_beta   108.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd2Cl
_chemical_formula_sum   'Sc1 Pd2 Cl1'
_cell_volume   70.19
_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  0.25  0.51  1.0
  Pd  Pd1  1  0.0  0.22  0.34  1.0
  Pd  Pd2  1  0.0  0.29  0.68  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Sc Pd Pd Cl
Sc Pd Pd Cl 0 1 o o o 0 2 o o o 1 3 o o o 2 3 + o o 