data_[Ge3Sb6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3095]
_cell_length_b [4.3095]
_cell_length_c [41.6912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ge(SbTe2)2]
_chemical_formula_sum '[Ge3 Sb6 Te12]'
_cell_volume [670.5347]
_cell_formula_units_Z [3]
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
[
  Ge  Ge0  3  0.0000  0.0000  0.4295  1.0
  Sb  Sb1  3  0.0000  0.0000  0.0020  1.0
  Sb  Sb2  3  0.0000  0.0000  0.5735  1.0
  Te  Te3  3  0.0000  0.0000  0.1302  1.0
  Te  Te4  3  0.0000  0.0000  0.2886  1.0
  Te  Te5  3  0.0000  0.0000  0.7103  1.0
  Te  Te6  3  0.0000  0.0000  0.8658  1.0
]