data_[K1Ba1Hg12]
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 [P4/mmm]
_cell_length_a [6.9712]
_cell_length_b [6.9712]
_cell_length_c [14.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KBaHg12]
_chemical_formula_sum '[K1 Ba1 Hg12]'
_cell_volume [705.4034]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Hg  Hg2  8  0.1963  0.5000  0.2460  1
  Hg  Hg3  2  0.5000  0.5000  0.0939  1
  Hg  Hg4  2  0.5000  0.5000  0.4035  1
]