data_[Ta2H2Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4768]
_cell_length_b [5.6207]
_cell_length_c [4.9174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaHRu3]
_chemical_formula_sum '[Ta2 H2 Ru6]'
_cell_volume [123.7307]
_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
[
  Ta  Ta0  2  0.2360  0.2500  0.3526  1.0
  Ru  Ru1  4  0.2458  0.0003  0.8319  1.0
  Ru  Ru2  2  0.2471  0.7500  0.3335  1.0
  H  H3  2  0.4969  0.7500  0.9952  1.0
]