data_[Sn6Ge2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.1629]
_cell_length_b [4.2010]
_cell_length_c [13.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sn3GeTe6]
_chemical_formula_sum '[Sn6 Ge2 Te12]'
_cell_volume [660.4988]
_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
[
  Sn  Sn0  2  0.1032  0.7500  0.1590  1.0
  Sn  Sn1  2  0.1617  0.2500  0.5603  1.0
  Sn  Sn2  2  0.4547  0.7500  0.7331  1.0
  Ge  Ge3  2  0.2709  0.2500  0.0278  1.0
  Te  Te4  2  0.0544  0.7500  0.3849  1.0
  Te  Te5  2  0.1042  0.7500  0.9312  1.0
  Te  Te6  2  0.2364  0.7500  0.7410  1.0
  Te  Te7  2  0.2895  0.2500  0.2429  1.0
  Te  Te8  2  0.3923  0.2500  0.5599  1.0
  Te  Te9  2  0.4457  0.7500  0.0571  1.0
]