data_[K12H8Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9569]
_cell_length_b [10.2663]
_cell_length_c [8.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3(HBr2)2]
_chemical_formula_sum '[K12 H8 Br16]'
_cell_volume [1182.2387]
_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  0.1871  0.1245  0.1996  1
  K  K1  4  0.0000  0.4300  0.7500  1
  H  H2  8  0.1317  0.2613  0.5531  1
  Br  Br3  8  0.0624  0.1318  0.5252  1
  Br  Br4  8  0.1658  0.4236  0.0715  1
]