data_NbFeSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeSn2
_chemical_formula_sum   'Nb1 Fe1 Sn2'
_cell_volume   71.42
_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  0.0  0.0  0.63  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.12  0.0  0.69  1.0
  Sn  Sn3  1  0.12  0.0  0.57  1.0

data_NbFeSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeSn2
_chemical_formula_sum   'Nb1 Fe1 Sn2'
_cell_volume   71.42
_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  0.63  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.12  0.0  0.57  1.0
  Sn  Sn3  1  0.12  0.0  0.69  1.0

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