data_[Hg2Sb2Te2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3007]
_cell_length_b [4.3289]
_cell_length_c [5.8324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgSbTeI]
_chemical_formula_sum '[Hg2 Sb2 Te2 I2]'
_cell_volume [308.0992]
_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  0.3675  0.0000  0.7508  1
  Sb  Sb1  2  0.1763  0.0000  0.9511  1
  Te  Te2  2  0.0806  0.5000  0.6380  1
  I  I3  2  0.3328  0.5000  0.2763  1
]