data_NaLi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2As
_chemical_formula_sum   'Na1 Li2 As1'
_cell_volume   84.43
_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  Na3  1  0.0  0.0  0.97  1.0
  Li  Li1  1  0.0  0.0  0.06  1.0
  Li  Li2  1  0.69  0.69  0.35  1.0
  As  As0  1  0.69  0.69  0.99  1.0

data_NaLi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLi2As
_chemical_formula_sum   'Na2 Li4 As2'
_cell_volume   168.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.97  1.0
  Li  Li1  2  0.0  0.0  0.06  1.0
  Li  Li2  2  0.19  0.5  0.35  1.0
  As  As3  2  0.19  0.5  0.99  1.0

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