data_[K4Zr2Hg4Br12]
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
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9697]
_cell_length_b [13.9941]
_cell_length_c [9.5414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Zr(HgBr3)2]
_chemical_formula_sum '[K4 Zr2 Hg4 Br12]'
_cell_volume [1005.1002]
_cell_formula_units_Z [2]
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  0.3326  0.5000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  4  0.0000  0.2000  0.0000  1.0
  Br  Br3  8  0.2033  0.1342  0.6721  1.0
  Br  Br4  4  0.2040  0.0000  0.3276  1.0
]