data_[K4Zr4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7422]
_cell_length_b [14.1988]
_cell_length_c [6.3658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KZrBr4]
_chemical_formula_sum '[K4 Zr4 Br16]'
_cell_volume [759.5530]
_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  0.3641  0.7500  1
  Zr  Zr1  4  0.0000  0.0001  0.7500  1
  Br  Br2  8  0.1039  0.1538  0.0396  1
  Br  Br3  8  0.2362  0.4365  0.4015  1
]