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 [Cm]
_cell_length_a [11.5959]
_cell_length_b [6.5444]
_cell_length_c [7.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaGa3Ru]
_chemical_formula_sum '[Ba4 Ga12 Ru4]'
_cell_volume [458.7365]
_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  2  0.0418  0.0000  0.5276  1.0
  Ba  Ba1  2  0.2966  0.5000  0.8947  1.0
  Ga  Ga2  4  0.0704  0.2631  0.9772  1.0
  Ga  Ga3  4  0.2537  0.2952  0.4343  1.0
  Ga  Ga4  2  0.3557  0.0000  0.9890  1.0
  Ga  Ga5  2  0.4977  0.0000  0.4331  1.0
  Ru  Ru6  2  0.2369  0.0000  0.1863  1.0
  Ru  Ru7  2  0.4074  0.0000  0.6949  1.0
]