data_[Sc12H6C2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [C2/m]
_cell_length_a [13.9841]
_cell_length_b [3.2850]
_cell_length_c [6.4270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6H3CN2]
_chemical_formula_sum '[Sc12 H6 C2 N4]'
_cell_volume [289.2732]
_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
[
  Sc  Sc0  4  0.0052  0.0000  0.2402  1.0
  Sc  Sc1  4  0.1637  0.5000  0.0997  1.0
  Sc  Sc2  4  0.1718  0.5000  0.5715  1.0
  H  H3  4  0.1689  0.0000  0.8273  1.0
  H  H4  2  0.0000  0.5000  0.5000  1.0
  C  C5  2  0.0000  0.5000  0.0000  1.0
  N  N6  4  0.1677  0.0000  0.3364  1.0
]