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 [P2/m]
_cell_length_a [18.9183]
_cell_length_b [4.1767]
_cell_length_c [18.9183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [1294.5620]
_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  0.0332  0.0000  0.7190  1
  Hg  Hg1  2  0.2364  0.0000  0.5893  1
  Te  Te2  2  0.0713  0.5000  0.4507  1
  Te  Te3  2  0.0963  0.5000  0.6122  1
]