data_Nb4Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.99
_cell_length_b   10.99
_cell_length_c   10.99
_cell_angle_alpha   161.13
_cell_angle_beta   161.13
_cell_angle_gamma   26.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Sn3
_chemical_formula_sum   'Nb4 Sn3'
_cell_volume   138.66
_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  0.42  1.0
  Nb  Nb1  1  0.0  0.0  0.96  1.0
  Nb  Nb2  1  0.0  0.0  0.2  1.0
  Nb  Nb3  1  0.0  0.0  0.17  1.0
  Sn  Sn4  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.0  0.0  0.15  1.0
  Sn  Sn6  1  0.0  0.0  0.23  1.0

data_Nb4Sn3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb4Sn3
_chemical_formula_sum   'Nb8 Sn6'
_cell_volume   277.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.04  1.0
  Nb  Nb1  2  0.0  0.0  0.58  1.0
  Nb  Nb2  2  0.0  0.0  0.8  1.0
  Nb  Nb3  2  0.0  0.0  0.83  1.0
  Sn  Sn4  2  0.0  0.0  0.0  1.0
  Sn  Sn5  2  0.0  0.0  0.77  1.0
  Sn  Sn6  2  0.0  0.0  0.85  1.0

Nb Nb Nb Nb Sn Sn Sn