data_[In8Hg2Te6]
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 [Pmn2_1]
_cell_length_a [9.7628]
_cell_length_b [8.4155]
_cell_length_c [7.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [In4HgTe3]
_chemical_formula_sum '[In8 Hg2 Te6]'
_cell_volume [644.7736]
_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  4  0.2356  0.3291  0.1159  1.0
  In  In1  2  0.0000  0.1529  0.6544  1.0
  In  In2  2  0.0000  0.8451  0.1135  1.0
  Hg  Hg3  2  0.0000  0.1655  0.0166  1.0
  Te  Te4  4  0.2467  0.3353  0.5005  1.0
  Te  Te5  2  0.0000  0.8161  0.4978  1.0
]