data_[Cd4Ag4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  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 [Cc]
_cell_length_a [6.7867]
_cell_length_b [11.5143]
_cell_length_c [7.8816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CdAgAsS3]
_chemical_formula_sum '[Cd4 Ag4 As4 S12]'
_cell_volume [566.4361]
_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
[
  Cd  Cd0  4  0.0415  0.2947  0.3040  1.0
  Ag  Ag1  4  0.0113  0.0349  0.7616  1.0
  As  As2  4  0.0199  0.3636  0.7857  1.0
  S  S3  4  0.3869  0.3805  0.9336  1.0
  S  S4  4  0.4250  0.0193  0.9124  1.0
  S  S5  4  0.4561  0.2783  0.4703  1.0
]