data_NaLiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.82
_cell_angle_alpha   98.97
_cell_angle_beta   98.97
_cell_angle_gamma   33.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiMg2
_chemical_formula_sum   'Na1 Li1 Mg2'
_cell_volume   98.21
_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  0.85  0.0  0.82  1.0
  Li  Li0  1  0.7  0.0  0.37  1.0
  Mg  Mg1  1  0.08  0.0  0.74  1.0
  Mg  Mg2  1  0.01  0.0  0.43  1.0

data_NaLiMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.57
_cell_length_c   5.82
_cell_angle_alpha   98.97
_cell_angle_beta   90.0
_cell_angle_gamma   106.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiMg2
_chemical_formula_sum   'Na1 Li1 Mg2'
_cell_volume   98.21
_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  0.0  0.15  0.18  1.0
  Li  Li1  1  0.0  0.3  0.63  1.0
  Mg  Mg2  1  0.0  0.92  0.26  1.0
  Mg  Mg3  1  0.0  0.99  0.57  1.0

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