data_[Ca8Si8Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8410]
_cell_length_b [4.3285]
_cell_length_c [10.3355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Si2Ru]
_chemical_formula_sum '[Ca8 Si8 Ru4]'
_cell_volume [417.9892]
_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
[
  Ca  Ca0  4  0.0109  0.0000  0.6777  1.0
  Ca  Ca1  4  0.1867  0.0000  0.1032  1.0
  Si  Si2  4  0.0091  0.5000  0.1242  1.0
  Si  Si3  4  0.1603  0.5000  0.5659  1.0
  Ru  Ru4  4  0.2260  0.5000  0.3774  1.0
]