data_[Ba36Sr18Mg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.7155]
_cell_length_b [14.7155]
_cell_length_c [18.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12Sr6Mg]
_chemical_formula_sum '[Ba36 Sr18 Mg3]'
_cell_volume [3407.1665]
_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  18  0.0386  0.8560  0.8156  1.0
  Ba  Ba1  18  0.0633  0.2101  0.4093  1.0
  Sr  Sr2  18  0.0420  0.5970  0.7042  1.0
  Mg  Mg3  3  0.0000  0.0000  0.0000  1.0
]