data_[In2Sn2Hg2Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8413]
_cell_length_b [4.5649]
_cell_length_c [12.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InSnHgTe3]
_chemical_formula_sum '[In2 Sn2 Hg2 Te6]'
_cell_volume [465.0942]
_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
[
  In  In0  2  0.0710  0.2500  0.6247  1.0
  Sn  Sn1  2  0.3232  0.7500  0.8853  1.0
  Hg  Hg2  2  0.2049  0.2500  0.1478  1.0
  Te  Te3  2  0.0512  0.2500  0.8511  1.0
  Te  Te4  2  0.2316  0.7500  0.5655  1.0
  Te  Te5  2  0.4482  0.7500  0.1447  1.0
]