data_NbFe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Sn
_chemical_formula_sum   'Nb1 Fe2 Sn1'
_cell_volume   62.0
_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  Nb2  1  0.0  0.0  0.78  1.0
  Fe  Fe0  1  0.0  0.0  0.73  1.0
  Fe  Fe1  1  0.05  0.0  0.46  1.0
  Sn  Sn3  1  0.05  0.0  0.54  1.0

data_NbFe2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Sn
_chemical_formula_sum   'Nb1 Fe2 Sn1'
_cell_volume   62.0
_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  0.78  1.0
  Fe  Fe1  1  0.0  0.0  0.73  1.0
  Fe  Fe2  1  0.05  0.0  0.46  1.0
  Sn  Sn3  1  0.05  0.0  0.54  1.0

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