data_[Cs4Al4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7550]
_cell_length_b [16.2359]
_cell_length_c [10.4197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsAlHgS3]
_chemical_formula_sum '[Cs4 Al4 Hg4 S12]'
_cell_volume [635.2441]
_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  0.0000  0.2806  0.7500  1
  Al  Al1  4  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.0000  0.4244  0.2500  1
  S  S3  8  0.0000  0.3993  0.0200  1
  S  S4  4  0.0000  0.0410  0.2500  1
]