data_[Sn12Ge3Te15]
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 [R-3m]
_cell_length_a [4.4710]
_cell_length_b [4.4710]
_cell_length_c [55.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sn4GeTe5]
_chemical_formula_sum '[Sn12 Ge3 Te15]'
_cell_volume [953.2538]
_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
[
  Sn  Sn0  6  0.0000  0.0000  0.1027  1.0
  Sn  Sn1  6  0.0000  0.0000  0.2991  1.0
  Ge  Ge2  3  -0.0000  -0.0000  0.5000  1.0
  Te  Te3  6  0.0000  0.0000  0.1964  1.0
  Te  Te4  6  0.0000  0.0000  0.4017  1.0
  Te  Te5  3  0.0000  0.0000  0.0000  1.0
]