data_[Hg2Ge2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [17.8075]
_cell_length_b [7.3245]
_cell_length_c [10.6586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [HgGeTe3]
_chemical_formula_sum '[Hg2 Ge2 Te6]'
_cell_volume [1390.2224]
_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  0.0000  0.1824  0.8770  1
  Ge  Ge1  2  0.0000  0.0580  0.6529  1
  Te  Te2  4  0.0788  0.2213  0.4734  1
  Te  Te3  2  0.0000  0.2945  0.1208  1
]