data_[H4C4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3137]
_cell_length_b [3.8189]
_cell_length_c [5.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HCN]
_chemical_formula_sum '[H4 C4 N4]'
_cell_volume [99.6028]
_cell_formula_units_Z [4]
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
[
  H  H0  4  0.2830  0.0794  0.0220  1
  C  C1  4  0.0016  0.5223  0.1197  1
  N  N2  4  0.1628  0.2114  0.8418  1
]