data_[Sc12C4N4O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6447]
_cell_length_b [9.7738]
_cell_length_c [5.6052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6C2N2O]
_chemical_formula_sum '[Sc12 C4 N4 O2]'
_cell_volume [291.6099]
_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  0.2451  0.1777  0.7495  1.0
  Sc  Sc1  4  0.2373  0.0000  0.2634  1.0
  C  C2  4  0.0000  0.3348  0.5000  1.0
  N  N3  4  0.0000  0.1652  0.0000  1.0
  O  O4  2  0.0000  0.0000  0.5000  1.0
]