data_Ba3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   6.48
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mg
_chemical_formula_sum   'Ba3 Mg1'
_cell_volume   201.62
_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  0.24  0.38  1.0
  Ba  Ba1  1  0.36  0.24  0.96  1.0
  Ba  Ba2  1  0.36  0.0  0.81  1.0
  Mg  Mg3  1  0.0  0.0  0.45  1.0

data_Ba3Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   6.48
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mg
_chemical_formula_sum   'Ba3 Mg1'
_cell_volume   201.62
_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  0.24  0.38  1.0
  Ba  Ba1  1  0.36  0.0  0.81  1.0
  Ba  Ba2  1  0.36  0.24  0.96  1.0
  Mg  Mg3  1  0.0  0.0  0.45  1.0

Ba Ba Ba Mg
Ba Ba Ba Mg 0 3 o o o 1 2 o o o 