data_[In12Hg20Te4]
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 [Amm2]
_cell_length_a [11.1049]
_cell_length_b [10.4721]
_cell_length_c [10.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [In3Hg5Te]
_chemical_formula_sum '[In12 Hg20 Te4]'
_cell_volume [1251.3467]
_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  0.1580  0.0000  0.0049  1
  In  In1  4  0.3505  0.0000  0.4835  1
  In  In2  2  0.0000  0.0000  0.5087  1
  In  In3  2  0.5000  0.0000  0.9371  1
  Hg  Hg4  8  0.1742  0.2224  0.5120  1
  Hg  Hg5  4  0.3553  0.0000  0.2044  1
  Hg  Hg6  4  0.5000  0.2409  0.5362  1
  Hg  Hg7  2  0.0000  0.0000  0.2389  1
  Hg  Hg8  2  0.0000  0.0000  0.7767  1
  Te  Te9  4  0.3014  0.0000  0.7663  1
]