data_[V6H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [8.1858]
_cell_length_b [2.6734]
_cell_length_c [4.4319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [VH]
_chemical_formula_sum '[V6 H6]'
_cell_volume [96.9883]
_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
[
  V  V0  4  0.1652  0.1521  0.2405  1.0
  V  V1  2  0.0000  0.4800  0.7808  1.0
  H  H2  4  0.2021  0.3556  0.6245  1.0
  H  H3  2  0.0000  0.9957  0.4912  1.0
]