data_[Ca8La24Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [12.9998]
_cell_length_b [14.7858]
_cell_length_c [7.2149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaLa3Ru]
_chemical_formula_sum '[Ca8 La24 Ru8]'
_cell_volume [1376.0814]
_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
[
  Ca  Ca0  8  0.1230  0.3080  0.6164  1.0
  La  La1  8  0.1166  0.1781  0.0543  1.0
  La  La2  8  0.1211  0.4304  0.1295  1.0
  La  La3  8  0.1304  0.0623  0.4975  1.0
  Ru  Ru4  4  0.0000  0.0715  0.7500  1.0
  Ru  Ru5  4  0.0000  0.3023  0.2500  1.0
]