data_[Ta4H4Ru12]
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 [Cmcm]
_cell_length_a [5.5677]
_cell_length_b [7.9653]
_cell_length_c [5.5632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TaHRu3]
_chemical_formula_sum '[Ta4 H4 Ru12]'
_cell_volume [246.7216]
_cell_formula_units_Z [4]
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  4  0.0000  0.2407  0.2500  1.0
  Ru  Ru1  8  0.2458  0.0000  0.0000  1.0
  Ru  Ru2  4  0.0000  0.2428  0.7500  1.0
  H  H3  4  0.0000  0.4878  0.7500  1.0
]