data_[Na4Sc4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7030]
_cell_length_b [15.4634]
_cell_length_c [6.5179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaScCl4]
_chemical_formula_sum '[Na4 Sc4 Cl16]'
_cell_volume [712.7218]
_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
[
  Na  Na0  4  0.0000  0.2081  0.2500  1.0
  Sc  Sc1  4  0.0000  0.0669  0.7500  1.0
  Cl  Cl2  8  0.1937  0.9450  0.6655  1.0
  Cl  Cl3  8  0.2103  0.1746  0.7046  1.0
]