data_Ba2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79
_cell_length_b   8.79
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg
_chemical_formula_sum   'Ba8 Mg4'
_cell_volume   679.84
_cell_formula_units_Z   4
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  0.4  0.8  0.39  1.0
  Ba  Ba1  1  0.4  0.39  0.99  1.0
  Ba  Ba2  1  0.99  0.4  0.39  1.0
  Ba  Ba3  1  0.99  0.99  0.99  1.0
  Ba  Ba4  1  0.8  0.8  0.8  1.0
  Ba  Ba5  1  0.8  0.39  0.4  1.0
  Ba  Ba6  1  0.39  0.4  0.8  1.0
  Ba  Ba7  1  0.39  0.99  0.4  1.0
  Mg  Mg8  1  0.0  0.0  0.0  1.0
  Mg  Mg9  1  0.0  0.4  0.4  1.0
  Mg  Mg10  1  0.4  0.0  0.4  1.0
  Mg  Mg11  1  0.4  0.4  0.0  1.0

data_Ba2Mg
_symmetry_space_group_name_H-M   R3
_cell_length_a   12.44
_cell_length_b   12.44
_cell_length_c   15.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ba2Mg
_chemical_formula_sum   'Ba24 Mg12'
_cell_volume   2039.52
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.06  0.54  0.93  1.0
  Ba  Ba1  9  0.19  0.4  0.2  1.0
  Ba  Ba2  3  0.0  0.0  0.8  1.0
  Ba  Ba3  3  0.0  0.0  0.99  1.0
  Mg  Mg4  9  0.07  0.53  0.93  1.0
  Mg  Mg5  3  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Mg Mg Mg Mg