data_ScIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.76
_cell_angle_alpha   99.99
_cell_angle_beta   99.99
_cell_angle_gamma   33.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2Ru
_chemical_formula_sum   'Sc1 Ir2 Ru1'
_cell_volume   61.39
_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  0.79  0.0  0.24  1.0
  Ir  Ir1  1  0.64  0.0  0.45  1.0
  Ru  Ru2  1  0.22  0.0  0.34  1.0

data_ScIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.76
_cell_length_c   4.86
_cell_angle_alpha   99.99
_cell_angle_beta   106.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2Ru
_chemical_formula_sum   'Sc1 Ir2 Ru1'
_cell_volume   61.39
_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  0.24  0.79  1.0
  Ru  Ru2  1  0.0  0.34  0.22  1.0
  Ir  Ir3  1  0.0  0.45  0.64  1.0

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