data_[Mn4Hg4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [20.9270]
_cell_length_b [4.2352]
_cell_length_c [9.3661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnHgI3]
_chemical_formula_sum '[Mn4 Hg4 I12]'
_cell_volume [803.5296]
_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
[
  Mn  Mn0  4  0.1704  0.5000  0.5392  1.0
  Hg  Hg1  4  0.0338  0.0000  0.8955  1.0
  I  I2  4  0.0837  0.0000  0.4112  1.0
  I  I3  4  0.1173  0.5000  0.8160  1.0
  I  I4  4  0.2404  0.5000  0.3090  1.0
]