data_[Ba8Ga4Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.0464]
_cell_length_b [9.0464]
_cell_length_c [7.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba2GaSi]
_chemical_formula_sum '[Ba8 Ga4 Si4]'
_cell_volume [602.7548]
_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  0.2328  0.2500  0.6250  1
  Ga  Ga1  4  0.0000  0.0000  0.0000  1
  Si  Si2  4  0.0000  0.0000  0.5000  1
]