data_[Ca4H2Ru2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0436]
_cell_length_b [8.0877]
_cell_length_c [6.8581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2HRuO6]
_chemical_formula_sum '[Ca4 H2 Ru2 O12]'
_cell_volume [251.2243]
_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  4  0.4036  0.6816  0.6205  1.0
  Ru  Ru1  2  0.0000  0.0000  0.5000  1.0
  H  H2  2  0.5000  0.0000  0.5000  1.0
  O  O3  4  0.1540  0.2115  0.5374  1.0
  O  O4  4  0.2807  0.5761  0.8878  1.0
  O  O5  4  0.2942  0.5602  0.2822  1.0
]