data_[In6Hg2Te2]
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 [P2_1/m]
_cell_length_a [7.7136]
_cell_length_b [4.3203]
_cell_length_c [10.0662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In3HgTe]
_chemical_formula_sum '[In6 Hg2 Te2]'
_cell_volume [330.8110]
_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  0.0747  0.7500  0.6870  1.0
  In  In1  2  0.3474  0.7500  0.9782  1.0
  In  In2  2  0.4683  0.2500  0.2905  1.0
  Hg  Hg3  2  0.1225  0.2500  0.0718  1.0
  Te  Te4  2  0.2607  0.2500  0.5431  1.0
]