data_Nb5Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   153.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Ru
_chemical_formula_sum   'Nb5 Ru1'
_cell_volume   103.65
_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  0.62  0.3  0.0  1.0
  Nb  Nb1  1  0.62  0.7  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.62  0.31  0.3  1.0
  Nb  Nb4  1  0.62  0.69  0.3  1.0
  Ru  Ru5  1  0.62  0.0  0.3  1.0

data_Nb5Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.61
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   103.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Ru
_chemical_formula_sum   'Nb5 Ru1'
_cell_volume   103.65
_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
  Nb  Nb1  1  0.3  -0.0  0.68  1.0
  Nb  Nb2  1  0.31  0.7  0.69  1.0
  Nb  Nb3  1  0.69  0.7  0.06  1.0
  Nb  Nb4  1  0.7  0.0  0.07  1.0
  Ru  Ru5  1  0.0  0.7  0.38  1.0

Nb Nb Nb Nb Nb Ru
Nb Nb Nb Nb Nb Ru 0 3 o o o 0 5 o o o 1 4 o o o 1 2 + + o 1 5 o + o 3 5 o o o 4 5 o + o 