data_[Sn2Ge2Te8]
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 [C2/m]
_cell_length_a [13.3478]
_cell_length_b [4.3546]
_cell_length_c [7.3547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnGeTe4]
_chemical_formula_sum '[Sn2 Ge2 Te8]'
_cell_volume [359.1241]
_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  0.0000  0.5000  0.5000  1.0
  Ge  Ge1  2  0.0000  0.0000  0.0000  1.0
  Te  Te2  4  0.1511  0.5000  0.9933  1.0
  Te  Te3  4  0.1515  0.0000  0.4785  1.0
]