data_[K2Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [15.2415]
_cell_length_b [5.4242]
_cell_length_c [10.9543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K(HgBr3)2]
_chemical_formula_sum '[K2 Hg4 Br12]'
_cell_volume [704.3118]
_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  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  4  0.1671  0.0000  0.2326  1.0
  Br  Br2  4  0.0281  0.0000  0.8478  1.0
  Br  Br3  4  0.1565  0.5000  0.7412  1.0
  Br  Br4  4  0.2215  0.5000  0.3808  1.0
]