data_[Sc12H4C4N2]
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 [5.7193]
_cell_length_b [9.8967]
_cell_length_c [5.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6H2C2N]
_chemical_formula_sum '[Sc12 H4 C4 N2]'
_cell_volume [299.8013]
_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  8  0.2424  0.1645  0.7283  1
  Sc  Sc1  4  0.2449  0.5000  0.7277  1
  H  H2  4  0.0000  0.1653  0.0000  1
  C  C3  4  0.0000  0.3328  0.5000  1
  N  N4  2  0.0000  0.0000  0.5000  1
]