data_[Hg2Te2Se4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3336]
_cell_length_b [4.6453]
_cell_length_c [10.9388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HgTeSe2I]
_chemical_formula_sum '[Hg2 Te2 Se4 I2]'
_cell_volume [403.5889]
_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
[
  Hg  Hg0  2  0.4480  0.7500  0.1575  1
  Te  Te1  2  0.1092  0.7500  0.6588  1
  Se  Se2  2  0.1985  0.2500  0.5734  1
  Se  Se3  2  0.3897  0.7500  0.8643  1
  I  I4  2  0.1594  0.7500  0.2288  1
]