data_[K4Ca4Zn4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5582]
_cell_length_b [12.5330]
_cell_length_c [10.3969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCaZnBr5]
_chemical_formula_sum '[K4 Ca4 Zn4 Br20]'
_cell_volume [1136.9044]
_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  0.0000  0.3470  0.7500  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  4  0.0000  0.3168  0.2500  1.0
  Br  Br3  8  0.1211  0.2111  0.1261  1.0
  Br  Br4  8  0.1780  0.4347  0.4337  1.0
  Br  Br5  4  0.0000  0.0880  0.7500  1.0
]