data_Sc2ZnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.98
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnRu
_chemical_formula_sum   'Sc2 Zn1 Ru1'
_cell_volume   73.56
_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  0.0  0.0  0.4  1.0
  Sc  Sc2  1  0.62  0.99  0.59  1.0
  Zn  Zn3  1  0.0  0.0  0.78  1.0
  Ru  Ru0  1  0.62  0.99  0.45  1.0

data_Sc2ZnRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.25
_cell_length_b   3.98
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2ZnRu
_chemical_formula_sum   'Sc2 Zn1 Ru1'
_cell_volume   73.56
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.4  1.0
  Sc  Sc1  1  0.62  0.0  0.59  1.0
  Zn  Zn2  1  0.0  0.0  0.78  1.0
  Ru  Ru3  1  0.62  0.0  0.45  1.0

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