data_[K2Sc2Ge2S8]
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
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3141]
_cell_length_b [6.7165]
_cell_length_c [8.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KScGeS4]
_chemical_formula_sum '[K2 Sc2 Ge2 S8]'
_cell_volume [352.1067]
_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  0.2543  0.2500  0.0552  1.0
  Sc  Sc1  2  0.2132  0.2500  0.5477  1.0
  Ge  Ge2  2  0.2405  0.7500  0.3416  1.0
  S  S3  4  0.0059  0.5014  0.6953  1.0
  S  S4  2  0.4477  0.7500  0.1811  1.0
  S  S5  2  0.4775  0.7500  0.5855  1.0
]