data_[Ba12Hg2Pt4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2518]
_cell_length_b [4.6855]
_cell_length_c [10.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6HgPt2I3]
_chemical_formula_sum '[Ba12 Hg2 Pt4 I6]'
_cell_volume [1019.3320]
_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
[
  Ba  Ba0  4  0.0169  0.0000  0.2447  1.0
  Ba  Ba1  4  0.1644  0.5000  0.1212  1.0
  Ba  Ba2  4  0.1798  0.5000  0.5521  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  Pt  Pt4  4  0.1680  0.0000  0.3336  1.0
  I  I5  4  0.1639  0.0000  0.8277  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]