data_BaLi2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.66
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Mg
_chemical_formula_sum   'Ba1 Li2 Mg1'
_cell_volume   133.7
_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
  Ba  Ba0  1  0.0  0.83  0.95  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  1.0  0.0  0.95  1.0
  Mg  Mg3  1  1.0  0.83  0.0  1.0

data_BaLi2Mg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.66
_cell_length_b   4.0
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaLi2Mg
_chemical_formula_sum   'Ba1 Li2 Mg1'
_cell_volume   133.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  1  0.83  0.0  0.95  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.0  0.0  0.95  1.0
  Mg  Mg3  1  0.83  0.0  0.0  1.0

Ba Li Li Mg
Ba Li Li Mg 0 3 - o + 1 2 - o - 