data_[K1Sc1Ge2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5086]
_cell_length_b [7.7084]
_cell_length_c [8.9255]
_cell_angle_alpha [97.5392]
_cell_angle_beta [95.3223]
_cell_angle_gamma [98.0193]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSc(GeBr4)2]
_chemical_formula_sum '[K1 Sc1 Ge2 Br8]'
_cell_volume [436.7660]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  2  0.4520  0.6171  0.7431  1.0
  Br  Br3  2  0.1494  0.6992  0.8980  1.0
  Br  Br4  2  0.2194  0.1910  0.8373  1.0
  Br  Br5  2  0.2797  0.6455  0.4908  1.0
  Br  Br6  2  0.3187  0.0701  0.2331  1.0
]