data_[In8Hg4Te12]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [28.3600]
_cell_length_b [4.4833]
_cell_length_c [7.4192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2HgTe3]
_chemical_formula_sum '[In8 Hg4 Te12]'
_cell_volume [914.8663]
_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  0.0529  0.0000  0.9229  1
  In  In1  4  0.1959  0.5000  0.0343  1
  Hg  Hg2  4  0.1383  0.5000  0.3594  1
  Te  Te3  4  0.0440  0.0000  0.2899  1
  Te  Te4  4  0.1019  0.5000  0.7923  1
  Te  Te5  4  0.2425  0.0000  0.2434  1
]