data_NbSn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   20.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSn5
_chemical_formula_sum   'Nb1 Sn5'
_cell_volume   150.43
_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  1.0  1.0
  Sn  Sn1  1  0.0  0.0  0.7  1.0
  Sn  Sn2  1  0.0  0.0  0.32  1.0
  Sn  Sn3  1  0.57  0.0  0.94  1.0
  Sn  Sn4  1  0.57  0.0  0.28  1.0
  Sn  Sn5  1  0.57  0.0  0.32  1.0

data_NbSn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.14
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSn5
_chemical_formula_sum   'Nb1 Sn5'
_cell_volume   150.43
_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  Sn1  1  0.06  0.57  0.06  1.0
  Sn  Sn2  1  0.3  0.0  0.3  1.0
  Sn  Sn3  1  0.68  0.0  0.68  1.0
  Sn  Sn4  1  0.68  0.57  0.68  1.0
  Sn  Sn5  1  0.72  0.57  0.72  1.0

Nb Sn Sn Sn Sn Sn
Nb Sn Sn Sn Sn Sn 0 3 - o o 0 1 o o o 1 3 - o o 1 1 o + - 1 2 o o o 2 5 - o o 2 4 - o o 4 5 o o o 