data_[Ba4Zn4Hg4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9019]
_cell_length_b [10.6597]
_cell_length_c [9.2243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaZnHgI4]
_chemical_formula_sum '[Ba4 Zn4 Hg4 I16]'
_cell_volume [1445.1538]
_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
[
  Ba  Ba0  4  0.1989  0.5000  0.8000  1.0
  Zn  Zn1  4  0.1907  0.5000  0.2993  1.0
  Hg  Hg2  4  0.0644  0.0000  0.8830  1.0
  I  I3  8  0.1827  0.3087  0.1082  1.0
  I  I4  4  0.0512  0.5000  0.3580  1.0
  I  I5  4  0.1677  0.0000  0.4028  1.0
]