data_Nb3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Sn
_chemical_formula_sum   'Nb3 Sn1'
_cell_volume   77.03
_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  0.73  0.0  0.17  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.73  0.0  0.82  1.0
  Sn  Sn3  1  0.0  0.0  0.49  1.0

data_Nb3Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Sn
_chemical_formula_sum   'Nb3 Sn1'
_cell_volume   77.03
_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
  Nb  Nb1  1  0.73  0.0  0.17  1.0
  Nb  Nb2  1  0.73  0.0  0.82  1.0
  Sn  Sn3  1  0.0  0.0  0.49  1.0

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