data_[Ti6V2H8]
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 [Pmn2_1]
_cell_length_a [6.6459]
_cell_length_b [4.6987]
_cell_length_c [4.7410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti3VH4]
_chemical_formula_sum '[Ti6 V2 H8]'
_cell_volume [148.0480]
_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  4  0.2489  0.2569  0.9976  1.0
  Ti  Ti1  2  0.0000  0.2460  0.4980  1.0
  V  V2  2  0.0000  0.7498  0.9993  1.0
  H  H3  4  0.2424  0.6421  0.8830  1.0
  H  H4  2  0.0000  0.1078  0.8701  1.0
  H  H5  2  0.0000  0.8706  0.3560  1.0
]