data_NaLiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.44
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiSi2
_chemical_formula_sum   'Na1 Li1 Si2'
_cell_volume   73.49
_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  0.64  0.72  0.99  1.0
  Li  Li0  1  0.0  0.0  0.9  1.0
  Si  Si2  1  0.0  0.0  0.44  1.0
  Si  Si3  1  0.64  0.72  0.45  1.0

data_NaLiSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.44
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiSi2
_chemical_formula_sum   'Na1 Li1 Si2'
_cell_volume   73.49
_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  0.64  0.72  0.99  1.0
  Li  Li1  1  0.0  0.0  0.9  1.0
  Si  Si2  1  0.0  0.0  0.44  1.0
  Si  Si3  1  0.64  0.72  0.45  1.0

Na Li Si Si
Na Li Si Si 0 1 + + o 2 3 - - o 