data_NbAlSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   5.0
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlSn2
_chemical_formula_sum   'Nb1 Al1 Sn2'
_cell_volume   84.28
_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  Nb1  1  0.6  0.0  0.63  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.6  0.5  0.0  1.0
  Sn  Sn3  1  0.0  0.5  0.63  1.0

data_NbAlSn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.2
_cell_length_b   5.0
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbAlSn2
_chemical_formula_sum   'Nb1 Al1 Sn2'
_cell_volume   84.28
_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  0.6  0.0  0.63  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.5  0.63  1.0
  Sn  Sn3  1  0.6  0.5  0.0  1.0

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