data_[Cs6Sc2Cl12]
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 [P2_1/c]
_cell_length_a [7.9556]
_cell_length_b [8.3236]
_cell_length_c [13.8841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3ScCl6]
_chemical_formula_sum '[Cs6 Sc2 Cl12]'
_cell_volume [754.2665]
_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
[
  Cs  Cs0  4  0.2320  0.5606  0.2512  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.1045  0.7484  0.9443  1.0
  Cl  Cl4  4  0.2151  0.1677  0.9585  1.0
  Cl  Cl5  4  0.3021  0.5343  0.7096  1.0
]