data_[Mn2Hg2I6]
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 [P1]
_cell_length_a [7.8460]
_cell_length_b [7.9644]
_cell_length_c [8.5400]
_cell_angle_alpha [65.0761]
_cell_angle_beta [76.4501]
_cell_angle_gamma [85.4894]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnHgI3]
_chemical_formula_sum '[Mn2 Hg2 I6]'
_cell_volume [470.3609]
_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
[
  Mn  Mn0  1  0.2889  0.3581  0.0388  1.0
  Mn  Mn1  1  0.9078  0.6356  0.9990  1.0
  Hg  Hg2  1  0.0975  0.6650  0.5485  1.0
  Hg  Hg3  1  0.3795  0.4734  0.4739  1.0
  I  I4  1  0.2518  0.7296  0.9547  1.0
  I  I5  1  0.3805  0.1804  0.3552  1.0
  I  I6  1  0.5190  0.2689  0.8021  1.0
  I  I7  1  0.7078  0.7057  0.2631  1.0
  I  I8  1  0.8130  0.8419  0.6862  1.0
  I  I9  1  0.9512  0.2729  0.0521  1.0
]