data_Na2ScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   5.74
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   93.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScRu
_chemical_formula_sum   'Na2 Sc1 Ru1'
_cell_volume   81.82
_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
  Na  Na0  1  0.64  0.87  0.22  1.0
  Na  Na1  1  0.32  0.87  0.17  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.48  0.0  0.19  1.0

data_Na2ScRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.4
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScRu
_chemical_formula_sum   'Na2 Sc1 Ru1'
_cell_volume   81.82
_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
  Na  Na0  1  0.36  0.78  0.13  1.0
  Na  Na1  1  0.68  0.83  0.13  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.52  0.81  0.0  1.0

Na Na Sc Ru