data_[Ti1V1H2C1]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0405]
_cell_length_b [3.0405]
_cell_length_c [4.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TiVH2C]
_chemical_formula_sum '[Ti1 V1 H2 C1]'
_cell_volume [39.2487]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.2266  1
  V  V1  1  0.6667  0.3333  0.7680  1
  H  H2  1  0.3333  0.6667  0.6202  1
  H  H3  1  0.6667  0.3333  0.3978  1
  C  C4  1  0.0000  0.0000  0.9873  1
]