data_[Ba4La12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.5157]
_cell_length_b [4.1688]
_cell_length_c [14.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaLa3Ru]
_chemical_formula_sum '[Ba4 La12 Ru4]'
_cell_volume [794.3713]
_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  0.2518  0.0000  0.6498  1.0
  Ba  Ba1  2  0.4903  0.0000  0.0997  1.0
  La  La2  2  0.0105  0.0000  0.8606  1.0
  La  La3  2  0.2353  0.5000  0.8993  1.0
  La  La4  2  0.2469  0.0000  0.1527  1.0
  La  La5  2  0.2522  0.5000  0.3891  1.0
  La  La6  2  0.4843  0.5000  0.3539  1.0
  La  La7  2  0.4982  0.0000  0.6125  1.0
  Ru  Ru8  2  0.1181  0.0000  0.7686  1.0
  Ru  Ru9  2  0.3674  0.0000  0.3688  1.0
]