data_[Ba8La24Ru8]
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 [C2/c]
_cell_length_a [13.4255]
_cell_length_b [16.3298]
_cell_length_c [7.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaLa3Ru]
_chemical_formula_sum '[Ba8 La24 Ru8]'
_cell_volume [1576.0222]
_cell_formula_units_Z [8]
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  0.1250  0.4309  0.5893  1.0
  La  La1  8  0.1150  0.0657  0.0815  1.0
  La  La2  8  0.1167  0.1863  0.5905  1.0
  La  La3  8  0.1269  0.3062  0.0953  1.0
  Ru  Ru4  4  0.0000  0.0699  0.7500  1.0
  Ru  Ru5  4  0.0000  0.2093  0.2500  1.0
]