data_[Cs2In4S6]
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 [Pmc2_1]
_cell_length_a [3.8451]
_cell_length_b [12.4500]
_cell_length_c [7.1834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CsIn2S3]
_chemical_formula_sum '[Cs2 In4 S6]'
_cell_volume [343.8801]
_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  0.0000  0.1072  0.0377  1
  In  In1  2  0.0000  0.2572  0.5180  1
  In  In2  2  0.5000  0.4661  0.0154  1
  S  S3  2  0.0000  0.4288  0.7217  1
  S  S4  2  0.5000  0.1333  0.6344  1
  S  S5  2  0.5000  0.3081  0.2742  1
]