data_Nb2SiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.01
_cell_angle_alpha   100.19
_cell_angle_beta   100.19
_cell_angle_gamma   109.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiSn
_chemical_formula_sum   'Nb2 Si1 Sn1'
_cell_volume   72.5
_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  0.03  0.12  0.43  1.0
  Nb  Nb1  1  0.03  0.88  0.43  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.98  0.0  0.0  1.0

data_Nb2SiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   109.84
_cell_angle_beta   100.19
_cell_angle_gamma   100.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiSn
_chemical_formula_sum   'Nb2 Si1 Sn1'
_cell_volume   72.5
_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  0.43  0.03  0.12  1.0
  Nb  Nb1  1  0.43  0.03  0.88  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.98  0.0  1.0

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