data_[Ba12Mg8Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.6879]
_cell_length_b [9.2670]
_cell_length_c [14.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ba3(MgSi)2]
_chemical_formula_sum '[Ba12 Mg8 Si8]'
_cell_volume [915.3137]
_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  8  0.0983  0.6463  0.1088  1
  Ba  Ba1  4  0.3568  0.2236  0.7500  1
  Mg  Mg2  8  0.3832  0.5200  0.5879  1
  Si  Si3  4  0.1678  0.5685  0.7500  1
  Si  Si4  4  0.4110  0.2500  0.0000  1
]