data_ScIrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   2.85
_cell_angle_alpha   99.88
_cell_angle_beta   99.88
_cell_angle_gamma   117.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIrPd2
_chemical_formula_sum   'Sc1 Ir1 Pd2'
_cell_volume   64.63
_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
  Ir  Ir0  1  0.7  0.0  0.0  1.0
  Pd  Pd1  1  0.88  0.78  0.35  1.0
  Pd  Pd2  1  0.88  0.22  0.35  1.0

data_ScIrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   117.5
_cell_angle_beta   99.88
_cell_angle_gamma   99.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIrPd2
_chemical_formula_sum   'Sc1 Ir1 Pd2'
_cell_volume   64.63
_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
  Ir  Ir1  1  -0.0  0.7  0.0  1.0
  Pd  Pd2  1  0.35  0.88  0.78  1.0
  Pd  Pd3  1  0.35  0.88  0.22  1.0

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