data_NaLiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.98
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiSe2
_chemical_formula_sum   'Na1 Li1 Se2'
_cell_volume   83.94
_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  0.42  0.49  0.16  1.0
  Li  Li0  1  0.0  0.0  0.38  1.0
  Se  Se2  1  0.0  0.0  0.14  1.0
  Se  Se3  1  0.42  0.49  0.18  1.0

data_NaLiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.98
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiSe2
_chemical_formula_sum   'Na1 Li1 Se2'
_cell_volume   83.94
_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  0.42  0.49  0.16  1.0
  Li  Li1  1  0.0  0.0  0.38  1.0
  Se  Se2  1  0.0  0.0  0.14  1.0
  Se  Se3  1  0.42  0.49  0.18  1.0

Na Li Se Se
Na Li Se Se 0 3 o o o 1 2 o o o 