data_[Sn12Sb2Te6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5350]
_cell_length_b [13.1788]
_cell_length_c [7.5411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn6SbTe3S2]
_chemical_formula_sum '[Sn12 Sb2 Te6 S4]'
_cell_volume [705.5227]
_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  8  0.2471  0.1719  0.2269  1
  Sn  Sn1  4  0.2363  0.5000  0.2329  1
  Sb  Sb2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.1592  0.5000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  S  S5  4  0.0000  0.3269  0.0000  1
]