data_Ba2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.6
_cell_length_b   9.6
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg
_chemical_formula_sum   'Ba6 Mg3'
_cell_volume   455.36
_cell_formula_units_Z   3
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  0.78  0.11  0.85  1.0
  Ba  Ba1  1  0.16  0.92  0.0  1.0
  Ba  Ba2  1  0.44  0.0  0.85  1.0
  Ba  Ba3  1  0.58  0.2  0.85  1.0
  Ba  Ba4  1  0.68  0.0  0.0  1.0
  Ba  Ba5  1  0.96  0.39  0.0  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.0  0.54  0.85  1.0
  Mg  Mg8  1  0.8  0.77  0.85  1.0

data_Ba2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.71
_cell_length_b   9.6
_cell_length_c   9.6
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg
_chemical_formula_sum   'Ba6 Mg3'
_cell_volume   455.36
_cell_formula_units_Z   3
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  0.96  0.39  1.0
  Ba  Ba1  1  -0.0  0.68  0.0  1.0
  Ba  Ba2  1  -0.0  0.16  0.92  1.0
  Ba  Ba3  1  0.85  0.44  0.0  1.0
  Ba  Ba4  1  0.85  0.58  0.2  1.0
  Ba  Ba5  1  0.85  0.78  0.11  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.85  0.0  0.54  1.0
  Mg  Mg8  1  0.85  0.8  0.77  1.0

Ba Ba Ba Ba Ba Ba Mg Mg Mg
Ba Ba Ba Ba Ba Ba Mg Mg Mg 0 4 o o + 1 6 o + o 2 3 o o o 5 7 + o - 6 8 - - - 