data_[K8Ba4Ge4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [8.3686]
_cell_length_b [10.4614]
_cell_length_c [12.4129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [K2BaGeSe4]
_chemical_formula_sum '[K8 Ba4 Ge4 Se16]'
_cell_volume [1086.7212]
_cell_formula_units_Z [4]
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  0.1544  0.5000  0.2500  1
  K  K1  4  0.2500  0.2336  0.5000  1
  Ba  Ba2  4  0.2500  0.2231  0.0000  1
  Ge  Ge3  4  0.1390  0.0000  0.7500  1
  Se  Se4  8  0.0200  0.4900  0.9156  1
  Se  Se5  8  0.1810  0.1776  0.2515  1
]