data_[Cs2Sn4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.8398]
_cell_length_b [11.6816]
_cell_length_c [8.2156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CsSn2S3]
_chemical_formula_sum '[Cs2 Sn4 S6]'
_cell_volume [368.5145]
_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  0.1405  0.5007  1.0
  Sn  Sn1  2  0.0000  0.2291  0.0013  1.0
  Sn  Sn2  2  0.5000  0.4819  0.5681  1.0
  S  S3  2  0.0000  0.3953  0.2129  1.0
  S  S4  2  0.5000  0.1042  0.1324  1.0
  S  S5  2  0.5000  0.3148  0.7860  1.0
]