data_[K1Li1Sc2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4374]
_cell_length_b [7.8196]
_cell_length_c [6.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KLiSc2Cl8]
_chemical_formula_sum '[K1 Li1 Sc2 Cl8]'
_cell_volume [330.3998]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Li  Li1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  2  0.5000  0.2420  0.5000  1.0
  Cl  Cl3  4  0.2447  0.2192  0.1971  1.0
  Cl  Cl4  2  0.2994  0.0000  0.6527  1.0
  Cl  Cl5  2  0.3103  0.5000  0.6424  1.0
]