data_[K12Ge20As8]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.2858]
_cell_length_b [14.2276]
_cell_length_c [6.6881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K3Ge5As2]
_chemical_formula_sum '[K12 Ge20 As8]'
_cell_volume [1073.8952]
_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  8  0.2430  0.3742  0.0000  1
  K  K1  4  0.0000  0.0000  0.2500  1
  Ge  Ge2  8  0.0000  0.2578  0.2500  1
  Ge  Ge3  8  0.1156  0.3800  0.5000  1
  Ge  Ge4  4  0.0000  0.5000  0.2500  1
  As  As5  8  0.1386  0.1601  0.0000  1
]