data_[Sb6Te2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [11.9477]
_cell_length_b [4.1507]
_cell_length_c [12.3150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sb3TeS6]
_chemical_formula_sum '[Sb6 Te2 S12]'
_cell_volume [584.8629]
_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
[
  Sb  Sb0  2  0.0737  0.7500  0.1304  1.0
  Sb  Sb1  2  0.1385  0.2500  0.5411  1.0
  Sb  Sb2  2  0.4302  0.7500  0.6345  1.0
  Te  Te3  2  0.3544  0.2500  0.0458  1.0
  S  S4  2  0.0406  0.7500  0.3874  1.0
  S  S5  2  0.0875  0.7500  0.9330  1.0
  S  S6  2  0.2428  0.7500  0.6867  1.0
  S  S7  2  0.2435  0.2500  0.1842  1.0
  S  S8  2  0.3783  0.2500  0.5027  1.0
  S  S9  2  0.4622  0.7500  0.1180  1.0
]