data_NbInRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.23
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInRu2
_chemical_formula_sum   'Nb1 In1 Ru2'
_cell_volume   65.44
_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  Nb1  1  0.0  0.0  0.0  1.0
  In  In0  1  0.96  0.0  0.17  1.0
  Ru  Ru2  1  0.58  0.62  0.48  1.0
  Ru  Ru3  1  0.53  0.62  0.86  1.0

data_NbInRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.23
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInRu2
_chemical_formula_sum   'Nb1 In1 Ru2'
_cell_volume   65.44
_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
  In  In1  1  0.96  0.0  0.17  1.0
  Ru  Ru2  1  0.53  0.62  0.86  1.0
  Ru  Ru3  1  0.58  0.62  0.48  1.0

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