data_Sc2SnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.52
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   103.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SnRu
_chemical_formula_sum   'Sc2 Sn1 Ru1'
_cell_volume   80.13
_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  Sc1  1  0.82  0.26  0.96  1.0
  Sc  Sc2  1  0.11  0.0  0.5  1.0
  Sn  Sn3  1  0.48  0.26  0.56  1.0
  Ru  Ru0  1  0.39  0.0  0.28  1.0

data_Sc2SnRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.52
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   103.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SnRu
_chemical_formula_sum   'Sc2 Sn1 Ru1'
_cell_volume   80.13
_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  0.11  0.0  0.5  1.0
  Sc  Sc1  1  0.82  0.26  0.96  1.0
  Sn  Sn2  1  0.48  0.26  0.56  1.0
  Ru  Ru3  1  0.39  0.0  0.28  1.0

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