data_NbSn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSn2Ru
_chemical_formula_sum   'Nb1 Sn2 Ru1'
_cell_volume   73.87
_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
  Sn  Sn2  1  0.24  0.0  0.18  1.0
  Sn  Sn3  1  0.24  0.0  0.93  1.0
  Ru  Ru1  1  0.0  0.0  0.56  1.0

data_NbSn2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbSn2Ru
_chemical_formula_sum   'Nb1 Sn2 Ru1'
_cell_volume   73.92
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sn  Sn1  1  0.24  0.0  0.18  1.0
  Sn  Sn2  1  0.24  0.0  0.93  1.0
  Ru  Ru3  1  0.0  0.0  0.56  1.0

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