data_NbSnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSnRu
_chemical_formula_sum   'Nb1 Sn1 Ru1'
_cell_volume   53.23
_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  0.99  1.0
  Sn  Sn2  1  0.26  0.31  0.46  1.0
  Ru  Ru1  1  0.0  0.61  0.55  1.0

data_NbSnRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSnRu
_chemical_formula_sum   'Nb1 Sn1 Ru1'
_cell_volume   53.23
_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  0.99  0.0  0.0  1.0
  Sn  Sn1  1  0.46  0.26  0.31  1.0
  Ru  Ru2  1  0.55  0.0  0.61  1.0

Nb Sn Ru
Nb Sn Ru 0 2 o - o 0 2 o - + 0 1 o o o 0 1 o o + 1 2 o o o 