data_[Sc21N3Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1377]
_cell_length_b [13.1377]
_cell_length_c [8.8417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc7NCl12]
_chemical_formula_sum '[Sc21 N3 Cl36]'
_cell_volume [1321.6185]
_cell_formula_units_Z [3]
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  18  0.0429  0.8864  0.8582  1.0
  Sc  Sc1  3  0.0000  0.0000  0.5000  1.0
  N  N2  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  18  0.0271  0.4406  0.6625  1.0
  Cl  Cl4  18  0.0494  0.8729  0.3315  1.0
]