data_[K4Ga4Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7178]
_cell_length_b [7.3231]
_cell_length_c [6.1125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KGaHg4]
_chemical_formula_sum '[K4 Ga4 Hg16]'
_cell_volume [711.5475]
_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  0.2099  0.0000  0.1445  1.0
  Ga  Ga1  4  0.0441  0.5000  0.7507  1.0
  Hg  Hg2  8  0.1141  0.2031  0.5618  1.0
  Hg  Hg3  4  0.0000  0.1997  0.0000  1.0
  Hg  Hg4  4  0.1685  0.5000  0.2614  1.0
]