data_[Cs4Sc4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2923]
_cell_length_b [7.5865]
_cell_length_c [6.2900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsScCl4]
_chemical_formula_sum '[Cs4 Sc4 Cl16]'
_cell_volume [855.2422]
_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
[
  Cs  Cs0  4  0.1780  0.0000  0.2260  1.0
  Sc  Sc1  4  0.0913  0.5000  0.8784  1.0
  Cl  Cl2  8  0.1277  0.2659  0.6704  1.0
  Cl  Cl3  4  0.0000  0.2844  0.0000  1.0
  Cl  Cl4  4  0.1905  0.5000  0.1804  1.0
]