data_[In4Sn4Hg4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.5003]
_cell_length_b [12.5484]
_cell_length_c [9.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [InSnHgI3]
_chemical_formula_sum '[In4 Sn4 Hg4 I12]'
_cell_volume [1102.0257]
_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  0.0000  0.4970  0.2500  1.0
  Sn  Sn1  4  0.0000  0.0148  0.7500  1.0
  Hg  Hg2  4  0.0000  0.2414  0.2500  1.0
  I  I3  8  0.2358  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.2499  0.7500  1.0
]