data_Na2LiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   5.64
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   94.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiNb
_chemical_formula_sum   'Na2 Li1 Nb1'
_cell_volume   88.9
_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
  Na  Na1  1  0.94  0.82  0.53  1.0
  Na  Na2  1  0.2  0.82  0.49  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.07  0.0  0.01  1.0

data_Na2LiNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   5.64
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   94.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiNb
_chemical_formula_sum   'Na2 Li1 Nb1'
_cell_volume   88.9
_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
  Na  Na0  1  0.2  0.82  0.49  1.0
  Na  Na1  1  0.94  0.82  0.53  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.07  0.0  0.01  1.0

Na Na Li Nb
Na Na Li Nb 0 1 + o o 2 3 o o o 