data_BaNb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.85
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   92.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Ru
_chemical_formula_sum   'Ba1 Nb2 Ru1'
_cell_volume   97.19
_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
  Ba  Ba0  1  0.84  0.0  0.05  1.0
  Nb  Nb1  1  0.52  0.92  0.88  1.0
  Nb  Nb2  1  0.28  0.92  0.22  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaNb2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.85
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   92.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Ru
_chemical_formula_sum   'Ba1 Nb2 Ru1'
_cell_volume   97.19
_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
  Ba  Ba0  1  0.84  0.0  0.05  1.0
  Nb  Nb1  1  0.28  0.92  0.22  1.0
  Nb  Nb2  1  0.52  0.92  0.88  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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