data_NbSn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.43
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSn2Ge
_chemical_formula_sum   'Nb1 Sn2 Ge1'
_cell_volume   84.56
_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  0.95  1.0
  Sn  Sn2  1  0.61  0.22  0.42  1.0
  Sn  Sn3  1  0.61  0.22  0.49  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_NbSn2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.43
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSn2Ge
_chemical_formula_sum   'Nb1 Sn2 Ge1'
_cell_volume   84.56
_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  0.95  1.0
  Sn  Sn1  1  0.61  0.22  0.42  1.0
  Sn  Sn2  1  0.61  0.22  0.49  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Nb Sn Sn Ge
Nb Sn Sn Ge 0 3 o o + 1 2 o o o 