data_[Ti10V2H8]
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 [C2/m]
_cell_length_a [14.1066]
_cell_length_b [2.7731]
_cell_length_c [5.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti5VH4]
_chemical_formula_sum '[Ti10 V2 H8]'
_cell_volume [211.6726]
_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  0.1660  0.0000  0.8283  1.0
  Ti  Ti1  4  0.1727  0.0000  0.3415  1.0
  Ti  Ti2  2  0.0000  0.5000  0.5000  1.0
  V  V3  2  0.0000  0.5000  0.0000  1.0
  H  H4  4  0.0174  0.0000  0.7756  1.0
  H  H5  4  0.1367  0.5000  0.0699  1.0
]