data_[Ti2V6H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1749]
_cell_length_b [4.3810]
_cell_length_c [5.3863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiV3H]
_chemical_formula_sum '[Ti2 V6 H2]'
_cell_volume [119.5192]
_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
[
  Ti  Ti0  2  0.1254  0.4544  0.1795  1
  V  V1  2  0.1103  0.4516  0.6809  1
  V  V2  2  0.3500  0.9569  0.5670  1
  V  V3  2  0.3903  0.9538  0.0515  1
  H  H4  2  0.4275  0.5615  0.6307  1
]