data_[Ta18V6H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.8012]
_cell_length_b [7.8012]
_cell_length_c [9.5832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ta3VH6]
_chemical_formula_sum '[Ta18 V6 H36]'
_cell_volume [505.0862]
_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  18  0.0012  0.7529  0.2485  1.0
  V  V1  3  -0.0000  0.0000  0.5000  1.0
  V  V2  3  0.0000  0.0000  0.0000  1.0
  H  H3  18  0.0012  0.1509  0.3591  1.0
  H  H4  18  0.0467  0.2412  0.9469  1.0
]