data_NaLi2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   135.33
_cell_angle_beta   135.33
_cell_angle_gamma   65.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2In
_chemical_formula_sum   'Na1 Li2 In1'
_cell_volume   89.6
_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  0.8  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.16  0.0  0.4  1.0
  In  In0  1  0.0  0.16  0.4  1.0

data_NaLi2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.69
_cell_angle_alpha   112.34
_cell_angle_beta   112.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2In
_chemical_formula_sum   'Na1 Li2 In1'
_cell_volume   89.6
_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  0.8  0.8  0.8  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.4  0.24  0.24  1.0
  In  In3  1  0.24  0.4  0.24  1.0

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