data_[In8Hg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.3652]
_cell_length_b [4.1506]
_cell_length_c [9.2954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2HgSe3]
_chemical_formula_sum '[In8 Hg4 Se12]'
_cell_volume [820.8492]
_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
[
  In  In0  4  0.0453  0.0000  0.1652  1.0
  In  In1  4  0.2028  0.5000  0.2263  1.0
  Hg  Hg2  4  0.1801  0.5000  0.9316  1.0
  Se  Se3  4  0.0774  0.0000  0.8977  1.0
  Se  Se4  4  0.0876  0.5000  0.3297  1.0
  Se  Se5  4  0.2290  0.5000  0.6686  1.0
]