data_[Sc12H2N4O6]
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
  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 [13.7941]
_cell_length_b [3.2035]
_cell_length_c [6.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6HN2O3]
_chemical_formula_sum '[Sc12 H2 N4 O6]'
_cell_volume [273.8224]
_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  0.0007  0.0000  0.2614  1.0
  Sc  Sc1  4  0.1683  0.5000  0.0922  1.0
  Sc  Sc2  4  0.1704  0.5000  0.5757  1.0
  H  H3  2  0.0000  0.5000  0.0000  1.0
  N  N4  4  0.1645  0.0000  0.3310  1.0
  O  O5  4  0.1679  0.0000  0.8324  1.0
  O  O6  2  0.0000  0.5000  0.5000  1.0
]