data_[Cs4Sn4Hg4S12]
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
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9964]
_cell_length_b [8.6287]
_cell_length_c [8.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSnHgS3]
_chemical_formula_sum '[Cs4 Sn4 Hg4 S12]'
_cell_volume [806.5561]
_cell_formula_units_Z [4]
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  4  0.1881  0.5000  0.1890  1.0
  Sn  Sn1  4  0.0565  0.0000  0.1860  1.0
  Hg  Hg2  4  0.0000  0.2702  0.5000  1.0
  S  S3  8  0.0561  0.2349  0.7958  1.0
  S  S4  4  0.2240  0.5000  0.6039  1.0
]