data_[Sb8Te8S4]
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 [Pnma]
_cell_length_a [9.7761]
_cell_length_b [6.1238]
_cell_length_c [11.6033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2Te2S]
_chemical_formula_sum '[Sb8 Te8 S4]'
_cell_volume [694.6540]
_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
[
  Sb  Sb0  4  0.0901  0.2500  0.7410  1
  Sb  Sb1  4  0.1680  0.2500  0.0782  1
  Te  Te2  4  0.0669  0.7500  0.6868  1
  Te  Te3  4  0.1240  0.7500  0.0809  1
  S  S4  4  0.2219  0.7500  0.3853  1
]