data_[Si2Se3S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2455]
_cell_length_b [7.2840]
_cell_length_c [18.1964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [116.3162]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si2Se3S]
_chemical_formula_sum '[Si2 Se3 S1]'
_cell_volume [860.8056]
_cell_formula_units_Z [1]
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  1  0.7321  0.5517  0.5341  1
  Si  Si1  1  0.9400  0.3464  0.4659  1
  Se  Se2  1  0.1022  0.2097  0.4122  1
  Se  Se3  1  0.5939  0.7124  0.5878  1
  Se  Se4  1  0.6036  0.2152  0.5014  1
  S  S5  1  0.0443  0.6587  0.4987  1
]