data_[Ta6Nb18H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.9803]
_cell_length_b [7.9803]
_cell_length_c [9.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ta(NbH2)3]
_chemical_formula_sum '[Ta6 Nb18 H36]'
_cell_volume [542.4189]
_cell_formula_units_Z [6]
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  3  -0.0000  0.0000  0.5000  1.0
  Ta  Ta1  3  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  18  0.0038  0.7529  0.2463  1.0
  H  H3  18  0.0023  0.1551  0.3503  1.0
  H  H4  18  0.0481  0.2514  0.9452  1.0
]