data_[Hg2Te2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5606]
_cell_length_b [4.9148]
_cell_length_c [6.4470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgTeI]
_chemical_formula_sum '[Hg2 Te2 I2]'
_cell_volume [252.5083]
_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  0.2110  0.0000  0.1991  1
  Te  Te1  2  0.3917  0.5000  0.2858  1
  I  I2  2  0.3918  0.5000  0.7741  1
]