data_ScNb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.43
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Ru
_chemical_formula_sum   'Sc1 Nb2 Ru1'
_cell_volume   69.99
_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  0.05  0.0  0.97  1.0
  Nb  Nb0  1  0.89  0.21  0.02  1.0
  Nb  Nb1  1  0.91  0.0  0.39  1.0
  Ru  Ru2  1  0.02  0.21  0.65  1.0

data_ScNb2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.43
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Ru
_chemical_formula_sum   'Sc1 Nb2 Ru1'
_cell_volume   69.99
_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  0.05  0.0  0.97  1.0
  Nb  Nb1  1  0.89  0.21  0.02  1.0
  Nb  Nb2  1  0.91  0.0  0.39  1.0
  Ru  Ru3  1  0.02  0.21  0.65  1.0

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