data_[In6Sn4Ge2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  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 [C2/m]
_cell_length_a [19.6014]
_cell_length_b [4.3991]
_cell_length_c [8.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In3Sn2GeTe6]
_chemical_formula_sum '[In6 Sn4 Ge2 Te12]'
_cell_volume [745.4496]
_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
[
  In  In0  4  0.1682  0.0000  0.8336  1.0
  In  In1  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn2  4  0.1647  0.0000  0.3304  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  Te  Te4  4  0.0014  0.0000  0.7619  1.0
  Te  Te5  4  0.1616  0.5000  0.0777  1.0
  Te  Te6  4  0.1676  0.5000  0.5867  1.0
]