data_[Ba2Sm1H6Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  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 [5.7557]
_cell_length_b [5.7557]
_cell_length_c [6.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2SmH6Ru]
_chemical_formula_sum '[Ba2 Sm1 H6 Ru1]'
_cell_volume [174.2323]
_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
[
  Ba  Ba0  2  0.3333  0.6667  0.8289  1
  Sm  Sm1  1  0.0000  0.0000  0.5000  1
  H  H2  6  0.1405  0.8595  0.1730  1
  Ru  Ru3  1  0.0000  0.0000  0.0000  1
]