data_NbSi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   38.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Ru
_chemical_formula_sum   'Nb1 Si2 Ru1'
_cell_volume   57.97
_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  0.99  1.0
  Si  Si2  1  0.0  0.0  0.44  1.0
  Si  Si3  1  0.06  0.0  0.03  1.0
  Ru  Ru1  1  0.06  0.0  0.56  1.0

data_NbSi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.12
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   109.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Ru
_chemical_formula_sum   'Nb1 Si2 Ru1'
_cell_volume   57.97
_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  0.01  0.0  0.01  1.0
  Si  Si1  1  0.56  0.0  0.56  1.0
  Si  Si2  1  0.97  0.06  0.97  1.0
  Ru  Ru3  1  0.44  0.06  0.44  1.0

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