data_[Te8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2378]
_cell_length_b [7.3856]
_cell_length_c [7.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te2S3]
_chemical_formula_sum '[Te8 S12]'
_cell_volume [663.5388]
_cell_formula_units_Z [4]
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
[
  Te  Te0  8  0.0881  0.2829  0.5435  1.0
  S  S1  8  0.1336  0.4357  0.1639  1.0
  S  S2  4  0.0000  0.1015  0.7500  1.0
]