data_ScIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2Pd
_chemical_formula_sum   'Sc1 Ir2 Pd1'
_cell_volume   62.86
_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  0.41  0.9  0.47  1.0
  Ir  Ir1  1  0.41  0.1  0.47  1.0
  Pd  Pd2  1  0.81  0.0  0.0  1.0

data_ScIr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   107.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2Pd
_chemical_formula_sum   'Sc1 Ir2 Pd1'
_cell_volume   62.86
_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
  Pd  Pd1  1  -0.0  0.81  0.0  1.0
  Ir  Ir2  1  0.47  0.41  0.1  1.0
  Ir  Ir3  1  0.47  0.41  0.9  1.0

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