data_[Cd6Sn6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3996]
_cell_length_b [4.3996]
_cell_length_c [31.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CdSnS]
_chemical_formula_sum '[Cd6 Sn6 S6]'
_cell_volume [536.3278]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.3596  1
  Cd  Cd1  3  0.0000  0.0000  0.7977  1
  Sn  Sn2  3  0.0000  0.0000  0.5879  1
  Sn  Sn3  3  0.0000  0.0000  0.8865  1
  S  S4  3  0.0000  0.0000  0.4386  1
  S  S5  3  0.0000  0.0000  0.6683  1
]