data_BaLiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   128.5
_cell_angle_beta   128.5
_cell_angle_gamma   75.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiMg2
_chemical_formula_sum   'Ba1 Li1 Mg2'
_cell_volume   127.47
_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  0.0  0.72  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.6  0.0  0.36  1.0
  Mg  Mg3  1  0.0  0.6  0.36  1.0

data_BaLiMg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   127.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLiMg2
_chemical_formula_sum   'Ba2 Li2 Mg4'
_cell_volume   254.95
_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
  Ba  Ba0  2  0.0  0.0  0.72  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Mg  Mg2  4  0.2  0.8  0.76  1.0

Ba Li Mg Mg