data_[Si2As2S2]
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 [P-1]
_cell_length_a [4.4796]
_cell_length_b [5.8989]
_cell_length_c [6.7000]
_cell_angle_alpha [67.6409]
_cell_angle_beta [80.6927]
_cell_angle_gamma [89.9684]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiAsS]
_chemical_formula_sum '[Si2 As2 S2]'
_cell_volume [161.2173]
_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  2  0.4999  0.7392  0.5004  1.0
  As  As1  2  0.1118  0.9263  0.6717  1.0
  S  S2  2  0.3633  0.5997  0.2702  1.0
]