data_[Hg4Te4]
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
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.2099]
_cell_length_b [19.1595]
_cell_length_c [8.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [668.7228]
_cell_formula_units_Z [4]
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  0.0000  0.4388  0.5426  1
  Hg  Hg1  2  0.5000  0.4260  0.2895  1
  Te  Te2  2  0.0000  0.3983  0.0390  1
  Te  Te3  2  0.5000  0.3915  0.7717  1
]