data_[Si8Te4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  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 [12.2409]
_cell_length_b [11.4016]
_cell_length_c [6.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si2TeS6]
_chemical_formula_sum '[Si8 Te4 S24]'
_cell_volume [841.9389]
_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
[
  Si  Si0  8  0.2001  0.4234  0.3072  1.0
  Te  Te1  4  0.0000  0.1377  0.2500  1.0
  S  S2  8  0.1233  0.0882  0.6646  1.0
  S  S3  8  0.1304  0.2706  0.1147  1.0
  S  S4  8  0.1370  0.4255  0.6019  1.0
]