data_[K2Ge2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9804]
_cell_length_b [7.4215]
_cell_length_c [7.5312]
_cell_angle_alpha [105.1633]
_cell_angle_beta [103.8649]
_cell_angle_gamma [114.6663]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KGeSe3]
_chemical_formula_sum '[K2 Ge2 Se6]'
_cell_volume [313.9887]
_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  0.2126  0.8395  0.1897  1.0
  Ge  Ge1  2  0.1511  0.3898  0.4431  1.0
  Se  Se2  2  0.2041  0.1584  0.6001  1.0
  Se  Se3  2  0.2582  0.7297  0.7038  1.0
  Se  Se4  2  0.3016  0.4097  0.2006  1.0
]