data_[K4H4Br12]
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 [P2_1/c]
_cell_length_a [8.9536]
_cell_length_b [6.6309]
_cell_length_c [11.7331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHBr3]
_chemical_formula_sum '[K4 H4 Br12]'
_cell_volume [663.7108]
_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  0.2753  0.2004  0.6683  1.0
  H  H1  4  0.2080  0.5620  0.8784  1.0
  Br  Br2  4  0.0887  0.1125  0.3632  1.0
  Br  Br3  4  0.3533  0.7147  0.6471  1.0
  Br  Br4  4  0.3612  0.7220  0.3987  1.0
]