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 [P1]
_cell_length_a [3.0245]
_cell_length_b [20.8301]
_cell_length_c [20.8301]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [1136.4839]
_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  1  0.0056  0.6982  0.3781  1
  Hg  Hg1  1  0.2524  0.6429  0.6559  1
  Hg  Hg2  1  0.4963  0.3337  0.6564  1
  Hg  Hg3  1  0.7498  0.3517  0.3382  1
  Te  Te4  1  0.0299  0.6410  0.5058  1
  Te  Te5  1  0.4709  0.4820  0.6288  1
  Te  Te6  1  0.5189  0.3466  0.4792  1
  Te  Te7  1  0.9817  0.5040  0.3576  1
]