data_[Cs2As2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1627]
_cell_length_b [7.4887]
_cell_length_c [7.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsAsS3]
_chemical_formula_sum '[Cs2 As2 S6]'
_cell_volume [367.1142]
_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
[
  Cs  Cs0  2  0.2542  0.2500  0.5388  1.0
  As  As1  2  0.4227  0.7500  0.8710  1.0
  S  S2  4  0.2677  0.1086  0.0513  1.0
  S  S3  2  0.2837  0.7500  0.5602  1.0
]