data_[K2Sc2Fe4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5018]
_cell_length_b [7.2474]
_cell_length_c [9.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSc(FeCl4)2]
_chemical_formula_sum '[K2 Sc2 Fe4 Cl16]'
_cell_volume [706.2793]
_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
[
  K  K0  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.1310  0.5000  0.7864  1.0
  Cl  Cl3  8  0.0075  0.2415  0.1961  1.0
  Cl  Cl4  4  0.1992  0.5000  0.5673  1.0
  Cl  Cl5  4  0.2399  0.0000  0.0045  1.0
]