data_[Ba4Hg4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1505]
_cell_length_b [5.2943]
_cell_length_c [11.2959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaHgI]
_chemical_formula_sum '[Ba4 Hg4 I4]'
_cell_volume [546.8320]
_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  0.0093  0.0000  0.6860  1
  Hg  Hg1  4  0.1666  0.5000  0.4974  1
  I  I2  4  0.1828  0.5000  0.8378  1
]