data_[Ba4Ga12Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.5059]
_cell_length_b [4.9652]
_cell_length_c [6.8144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaGa3Ru]
_chemical_formula_sum '[Ba4 Ga12 Ru4]'
_cell_volume [507.1135]
_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  0.1270  0.0913  0.8150  1.0
  Ga  Ga1  4  0.0986  0.1743  0.2828  1.0
  Ga  Ga2  4  0.2452  0.4378  0.5421  1.0
  Ga  Ga3  2  0.0000  0.6216  0.0000  1.0
  Ga  Ga4  2  0.0000  0.6334  0.5000  1.0
  Ru  Ru5  4  0.1127  0.6749  0.3205  1.0
]