data_ScCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Ru
_chemical_formula_sum   'Sc1 Cu2 Ru1'
_cell_volume   57.66
_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
  Cu  Cu0  1  0.61  0.61  0.49  1.0
  Cu  Cu1  1  0.61  0.61  0.07  1.0
  Ru  Ru2  1  0.0  0.0  0.78  1.0

data_ScCu2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCu2Ru
_chemical_formula_sum   'Sc2 Cu4 Ru2'
_cell_volume   115.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.11  0.5  0.07  1.0
  Cu  Cu2  2  0.11  0.5  0.49  1.0
  Ru  Ru3  2  0.0  0.0  0.78  1.0

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