data_[Ag4Hg4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  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 [15.2184]
_cell_length_b [4.4423]
_cell_length_c [12.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgHgI3]
_chemical_formula_sum '[Ag4 Hg4 I12]'
_cell_volume [824.2650]
_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
[
  Ag  Ag0  4  0.1673  0.5000  0.8802  1
  Hg  Hg1  4  0.0775  0.0000  0.2792  1
  I  I2  4  0.1117  0.0000  0.7389  1
  I  I3  4  0.1402  0.5000  0.4115  1
  I  I4  4  0.1450  0.0000  0.0676  1
]