data_[Ca2Si4Ru2]
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 [P2_1/m]
_cell_length_a [4.5550]
_cell_length_b [3.9654]
_cell_length_c [8.3108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaSi2Ru]
_chemical_formula_sum '[Ca2 Si4 Ru2]'
_cell_volume [146.7308]
_cell_formula_units_Z [2]
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  2  0.0741  0.2500  0.1968  1.0
  Si  Si1  2  0.1652  0.7500  0.4879  1.0
  Si  Si2  2  0.4715  0.2500  0.9097  1.0
  Ru  Ru3  2  0.3815  0.2500  0.6151  1.0
]