data_[Ca8Sn4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7962]
_cell_length_b [5.8286]
_cell_length_c [8.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2SnRu2]
_chemical_formula_sum '[Ca8 Sn4 Ru8]'
_cell_volume [455.3102]
_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  8  0.1475  0.3648  0.1477  1
  Sn  Sn1  4  0.0000  0.1114  0.7500  1
  Ru  Ru2  8  0.1443  0.1468  0.5075  1
]