data_[In12Sn3Hg3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.9354]
_cell_length_b [7.9354]
_cell_length_c [19.2153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [In4SnHgS8]
_chemical_formula_sum '[In12 Sn3 Hg3 S24]'
_cell_volume [1047.8881]
_cell_formula_units_Z [3]
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  9  0.0052  0.5026  0.5002  1.0
  In  In1  3  0.0000  0.0000  0.3805  1.0
  Sn  Sn2  3  0.0000  0.0000  0.9978  1.0
  Hg  Hg3  3  0.0000  0.0000  0.6208  1.0
  S  S4  9  0.0152  0.5076  0.7579  1.0
  S  S5  9  0.1772  0.3544  0.5752  1.0
  S  S6  3  0.0000  0.0000  0.2426  1.0
  S  S7  3  0.0000  0.0000  0.7584  1.0
]