data_NbSi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   2.86
_cell_angle_alpha   102.9
_cell_angle_beta   102.9
_cell_angle_gamma   108.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Ru
_chemical_formula_sum   'Nb1 Si2 Ru1'
_cell_volume   58.98
_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  0.0  1.0
  Si  Si2  1  0.87  0.04  0.32  1.0
  Si  Si3  1  0.87  0.96  0.32  1.0
  Ru  Ru1  1  0.84  0.0  0.0  1.0

data_NbSi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   108.36
_cell_angle_beta   102.9
_cell_angle_gamma   102.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Ru
_chemical_formula_sum   'Nb1 Si2 Ru1'
_cell_volume   58.98
_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  0.0  1.0
  Si  Si1  1  0.32  0.87  0.04  1.0
  Si  Si2  1  0.32  0.87  0.96  1.0
  Ru  Ru3  1  0.0  0.84  0.0  1.0

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