data_[K4Ge4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7175]
_cell_length_b [7.6123]
_cell_length_c [11.9252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGeBr3]
_chemical_formula_sum '[K4 Ge4 Br12]'
_cell_volume [733.1103]
_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  0.3175  0.2143  0.8263  1.0
  Ge  Ge1  4  0.1103  0.7255  0.0304  1.0
  Br  Br2  4  0.0883  0.6907  0.2349  1.0
  Br  Br3  4  0.2912  0.5007  0.5806  1.0
  Br  Br4  4  0.3424  0.5047  0.0750  1.0
]