data_[K4Sn2Ge2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.6542]
_cell_length_b [8.2467]
_cell_length_c [6.4035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K2SnGeS4]
_chemical_formula_sum '[K4 Sn2 Ge2 S8]'
_cell_volume [509.8217]
_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  4  0.2457  0.3313  0.4548  1.0
  Sn  Sn1  2  0.0000  0.8160  0.4733  1.0
  Ge  Ge2  2  0.0000  0.1444  0.0051  1.0
  S  S3  4  0.1953  0.2805  0.9424  1.0
  S  S4  2  0.0000  0.1060  0.3591  1.0
  S  S5  2  0.0000  0.8892  0.8682  1.0
]