data_Ba5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Mg
_chemical_formula_sum   'Ba5 Mg1'
_cell_volume   325.18
_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  0.06  0.0  0.43  1.0
  Ba  Ba1  1  0.17  0.03  0.43  1.0
  Ba  Ba2  1  0.47  0.38  0.43  1.0
  Ba  Ba3  1  0.7  0.14  0.0  1.0
  Ba  Ba4  1  0.0  0.27  0.0  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0

data_Ba5Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.85
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Mg
_chemical_formula_sum   'Ba5 Mg1'
_cell_volume   325.18
_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  0.7  0.14  1.0
  Ba  Ba1  1  0.0  0.0  0.27  1.0
  Ba  Ba2  1  0.43  0.06  0.0  1.0
  Ba  Ba3  1  0.43  0.17  0.03  1.0
  Ba  Ba4  1  0.43  0.47  0.38  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Ba Mg