data_[Cs2In2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7055]
_cell_length_b [7.0857]
_cell_length_c [8.4079]
_cell_angle_alpha [67.3346]
_cell_angle_beta [83.5828]
_cell_angle_gamma [73.6141]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsInS3]
_chemical_formula_sum '[Cs2 In2 S6]'
_cell_volume [353.6610]
_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  0.3500  0.8280  0.8264  1.0
  In  In1  2  0.2484  0.5143  0.4957  1.0
  S  S2  2  0.0884  0.3744  0.0872  1.0
  S  S3  2  0.0907  0.2635  0.4367  1.0
  S  S4  2  0.4869  0.6742  0.2681  1.0
]