data_[Sc4H16N4Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.0747]
_cell_length_b [7.0747]
_cell_length_c [15.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ScH4NCl4]
_chemical_formula_sum '[Sc4 H16 N4 Cl16]'
_cell_volume [766.5778]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.5000  1
  H  H1  16  0.0007  0.3815  0.2896  1
  N  N2  4  0.0000  0.0000  0.0000  1
  Cl  Cl3  16  0.1451  0.2364  0.4147  1
]