data_[Si4As2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8954]
_cell_length_b [7.0261]
_cell_length_c [7.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si2AsS8]
_chemical_formula_sum '[Si4 As2 S16]'
_cell_volume [659.6566]
_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
[
  Si  Si0  4  0.1524  0.0000  0.7071  1
  As  As1  2  0.0000  0.0000  0.0000  1
  S  S2  8  0.0931  0.2445  0.8224  1
  S  S3  4  0.1828  0.0000  0.4184  1
  S  S4  4  0.1917  0.5000  0.3867  1
]