data_NbSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   146.27
_cell_angle_beta   126.88
_cell_angle_gamma   64.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiRu2
_chemical_formula_sum   'Nb1 Si1 Ru2'
_cell_volume   57.8
_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
  Nb  Nb0  1  0.0  0.0  0.3  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.48  0.0  0.93  1.0
  Ru  Ru2  1  0.0  0.27  0.37  1.0

data_NbSiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.55
_cell_length_c   5.09
_cell_angle_alpha   116.56
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiRu2
_chemical_formula_sum   'Nb1 Si1 Ru2'
_cell_volume   57.8
_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
  Nb  Nb0  1  0.7  0.7  0.7  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.55  0.07  0.55  1.0
  Ru  Ru3  1  0.63  0.9  0.9  1.0

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