data_[Te6S6]
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 [Pmmn]
_cell_length_a [5.3753]
_cell_length_b [12.5990]
_cell_length_c [6.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TeS]
_chemical_formula_sum '[Te6 S6]'
_cell_volume [452.3315]
_cell_formula_units_Z [6]
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  4  0.0000  0.1569  0.7959  1.0
  Te  Te1  2  0.0000  0.5000  0.8746  1.0
  S  S2  4  0.0000  0.3518  0.1029  1.0
  S  S3  2  0.0000  0.0000  0.5813  1.0
]