data_[Ta2V10H12]
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 [C2/m]
_cell_length_a [4.6133]
_cell_length_b [8.7572]
_cell_length_c [5.0466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaV5H6]
_chemical_formula_sum '[Ta2 V10 H12]'
_cell_volume [195.0010]
_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  0.0000  0.0000  0.0000  1.0
  V  V1  4  0.0000  0.1682  0.5000  1.0
  V  V2  4  0.0000  0.3313  0.0000  1.0
  V  V3  2  0.0000  0.5000  0.5000  1.0
  H  H4  8  0.2393  0.6704  0.7384  1.0
  H  H5  4  0.2449  0.5000  0.2604  1.0
]