data_[Li2Ca3H9Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [P-3m1]
_cell_length_a [5.1771]
_cell_length_b [5.1771]
_cell_length_c [6.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2Ca3H9Ru]
_chemical_formula_sum '[Li2 Ca3 H9 Ru1]'
_cell_volume [147.0054]
_cell_formula_units_Z [1]
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
[
  Li  Li0  2  0.3333  0.6667  0.8410  1.0
  Ca  Ca1  2  0.3333  0.6667  0.3325  1.0
  Ca  Ca2  1  0.0000  0.0000  0.0000  1.0
  H  H3  6  0.1612  0.3223  0.6551  1.0
  H  H4  3  0.0000  0.5000  0.0000  1.0
  Ru  Ru5  1  0.0000  0.0000  0.5000  1.0
]