data_[Ca2H2Ru2]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2399]
_cell_length_b [4.6831]
_cell_length_c [5.7819]
_cell_angle_alpha [66.4287]
_cell_angle_beta [89.4520]
_cell_angle_gamma [89.9102]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaHRu]
_chemical_formula_sum '[Ca2 H2 Ru2]'
_cell_volume [105.2196]
_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  1  0.0436  0.7428  0.2481  1
  Ca  Ca1  1  0.5460  0.0386  0.6865  1
  Ru  Ru2  1  0.0349  0.4682  0.8799  1
  H  H3  1  0.0607  0.7957  0.6156  1
  Ru  Ru4  1  0.5298  0.3320  0.0729  1
  H  H5  1  0.9514  0.2504  0.2165  1
]