data_Nb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   8.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Ru
_chemical_formula_sum   'Nb16 Ru8'
_cell_volume   417.79
_cell_formula_units_Z   8
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  0.48  0.45  0.45  1.0
  Nb  Nb1  1  0.45  0.48  0.45  1.0
  Nb  Nb2  1  0.45  0.45  0.48  1.0
  Nb  Nb3  1  0.48  0.48  0.48  1.0
  Nb  Nb4  1  0.93  0.93  0.15  1.0
  Nb  Nb5  1  0.93  0.15  0.93  1.0
  Nb  Nb6  1  0.15  0.93  0.93  1.0
  Nb  Nb7  1  0.71  0.93  0.93  1.0
  Nb  Nb8  1  0.93  0.71  0.93  1.0
  Nb  Nb9  1  0.93  0.93  0.71  1.0
  Nb  Nb10  1  0.9  0.9  0.68  1.0
  Nb  Nb11  1  0.9  0.68  0.9  1.0
  Nb  Nb12  1  0.68  0.9  0.9  1.0
  Nb  Nb13  1  0.12  0.9  0.9  1.0
  Nb  Nb14  1  0.9  0.12  0.9  1.0
  Nb  Nb15  1  0.9  0.9  0.12  1.0
  Ru  Ru16  1  0.76  0.76  0.76  1.0
  Ru  Ru17  1  0.04  0.04  0.76  1.0
  Ru  Ru18  1  0.04  0.76  0.04  1.0
  Ru  Ru19  1  0.76  0.04  0.04  1.0
  Ru  Ru20  1  0.07  0.07  0.07  1.0
  Ru  Ru21  1  0.79  0.79  0.07  1.0
  Ru  Ru22  1  0.79  0.07  0.79  1.0
  Ru  Ru23  1  0.07  0.79  0.79  1.0

data_Nb2Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   20.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2Ru
_chemical_formula_sum   'Nb48 Ru24'
_cell_volume   1253.37
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.01  0.02  0.54  1.0
  Nb  Nb1  9  0.07  0.15  0.03  1.0
  Nb  Nb2  9  0.07  0.15  0.99  1.0
  Nb  Nb3  9  0.15  0.07  0.14  1.0
  Nb  Nb4  9  0.15  0.07  0.17  1.0
  Nb  Nb5  3  0.0  0.0  0.52  1.0
  Ru  Ru6  9  0.09  0.19  0.11  1.0
  Ru  Ru7  9  0.19  0.09  0.05  1.0
  Ru  Ru8  3  0.0  0.0  0.24  1.0
  Ru  Ru9  3  0.0  0.0  0.93  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Ru Ru Ru Ru Ru Ru Ru Ru