data_[Sb2Te2S8]
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 [13.1679]
_cell_length_b [3.7620]
_cell_length_c [18.1249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SbTeS4]
_chemical_formula_sum '[Sb2 Te2 S8]'
_cell_volume [897.8520]
_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  0.3766  0.2500  0.5003  1
  Te  Te1  2  0.1260  0.7500  0.5008  1
  S  S2  2  0.0395  0.2500  0.5862  1
  S  S3  2  0.2119  0.2500  0.4156  1
  S  S4  2  0.2939  0.7500  0.5858  1
  S  S5  2  0.4561  0.7500  0.4148  1
]