data_Nb2SiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiRu
_chemical_formula_sum   'Nb2 Si1 Ru1'
_cell_volume   62.86
_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  0.37  0.97  0.46  1.0
  Nb  Nb1  1  0.37  0.03  0.46  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.73  0.0  0.0  1.0

data_Nb2SiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   110.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiRu
_chemical_formula_sum   'Nb2 Si1 Ru1'
_cell_volume   62.86
_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  0.46  0.37  0.97  1.0
  Nb  Nb1  1  0.46  0.37  0.03  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.73  0.0  1.0

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