data_[Ba8Mg12Si16]
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 [C2/m]
_cell_length_a [12.1482]
_cell_length_b [4.6381]
_cell_length_c [15.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Mg3Si4]
_chemical_formula_sum '[Ba8 Mg12 Si16]'
_cell_volume [881.0980]
_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  4  0.0589  0.0000  0.8654  1.0
  Ba  Ba1  4  0.1578  0.0000  0.5901  1.0
  Mg  Mg2  4  0.1066  0.0000  0.3458  1.0
  Mg  Mg3  4  0.1623  0.5000  0.2054  1.0
  Mg  Mg4  4  0.2195  0.0000  0.0688  1.0
  Si  Si5  4  0.0235  0.5000  0.7044  1.0
  Si  Si6  4  0.0604  0.5000  0.4428  1.0
  Si  Si7  4  0.0989  0.5000  0.0298  1.0
  Si  Si8  4  0.2198  0.5000  0.7542  1.0
]