data_[K12Zn4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.9799]
_cell_length_b [18.1097]
_cell_length_c [6.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3ZnBr6]
_chemical_formula_sum '[K12 Zn4 Br24]'
_cell_volume [1578.3169]
_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  0.1825  0.1211  0.5300  1.0
  K  K1  4  0.0000  0.3811  0.5538  1.0
  Zn  Zn2  4  0.0000  0.2066  0.9572  1.0
  Br  Br3  8  0.1453  0.2700  0.8348  1.0
  Br  Br4  8  0.1628  0.4973  0.2884  1.0
  Br  Br5  4  0.0000  0.0766  0.8535  1.0
  Br  Br6  4  0.0000  0.2137  0.3436  1.0
]