data_[Cs4Te4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7865]
_cell_length_b [8.2147]
_cell_length_c [14.1863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTeS3]
_chemical_formula_sum '[Cs4 Te4 S12]'
_cell_volume [790.8739]
_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
[
  Cs  Cs0  4  0.2820  0.1883  0.2933  1
  Te  Te1  4  0.2025  0.7079  0.4303  1
  S  S2  4  0.2176  0.6163  0.2755  1
  S  S3  4  0.2732  0.0906  0.0437  1
  S  S4  4  0.4580  0.2116  0.5331  1
]