data_Sc2InRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2InRu
_chemical_formula_sum   'Sc2 In1 Ru1'
_cell_volume   76.71
_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  Sc2  1  0.0  0.35  0.74  1.0
  Sc  Sc3  1  0.35  0.0  0.74  1.0
  In  In0  1  0.35  0.35  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Sc2InRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2InRu
_chemical_formula_sum   'Sc4 In2 Ru2'
_cell_volume   153.42
_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  4  0.17  0.17  0.74  1.0
  In  In1  2  0.35  0.0  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Sc Sc In Ru
Sc Sc In Ru 0 3 o o + 0 2 o o + 1 3 o o + 1 2 o o + 