data_[K4Ba4Hg56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [11.0102]
_cell_length_b [14.0258]
_cell_length_c [13.0006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KBaHg14]
_chemical_formula_sum '[K4 Ba4 Hg56]'
_cell_volume [2007.6378]
_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  0.2500  0.2500  0.7500  1
  Ba  Ba1  4  0.0000  0.2500  0.3748  1
  Hg  Hg2  16  0.1511  0.4662  0.3260  1
  Hg  Hg3  16  0.2351  0.1324  0.9894  1
  Hg  Hg4  8  0.0000  0.1070  0.8664  1
  Hg  Hg5  8  0.0000  0.1337  0.1266  1
  Hg  Hg6  8  0.0000  0.1410  0.6192  1
]