data_[Cs4Ag4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3058]
_cell_length_b [7.4041]
_cell_length_c [8.3575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsAgAsS3]
_chemical_formula_sum '[Cs4 Ag4 As4 S12]'
_cell_volume [768.4063]
_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  0.1983  0.5000  0.2134  1.0
  Ag  Ag1  4  0.0000  0.2552  0.5000  1.0
  As  As2  4  0.0245  0.0000  0.1625  1.0
  S  S3  8  0.0590  0.2485  0.8037  1.0
  S  S4  4  0.1942  0.0000  0.2924  1.0
]