data_Nb2FeAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   4.61
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   95.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeAg
_chemical_formula_sum   'Nb2 Fe1 Ag1'
_cell_volume   64.74
_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  0.22  0.31  0.99  1.0
  Nb  Nb3  1  0.96  0.0  0.38  1.0
  Fe  Fe1  1  0.57  0.0  0.1  1.0
  Ag  Ag0  1  0.79  0.31  0.51  1.0

data_Nb2FeAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.61
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   95.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeAg
_chemical_formula_sum   'Nb2 Fe1 Ag1'
_cell_volume   64.74
_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  0.22  0.31  0.99  1.0
  Nb  Nb1  1  0.96  0.0  0.38  1.0
  Fe  Fe2  1  0.57  0.0  0.1  1.0
  Ag  Ag3  1  0.79  0.31  0.51  1.0

Nb Nb Fe Ag
Nb Nb Fe Ag 0 2 o o + 1 2 o o o 1 3 o o o 