data_[Cd3In2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1965]
_cell_length_b [4.1965]
_cell_length_c [18.3351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Cd3(InS3)2]
_chemical_formula_sum '[Cd3 In2 S6]'
_cell_volume [279.6306]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.2096  1.0
  Cd  Cd1  1  0.0000  0.0000  0.8166  1.0
  Cd  Cd2  1  0.6667  0.3333  0.6302  1.0
  In  In3  1  0.3333  0.6667  0.4195  1.0
  In  In4  1  0.6667  0.3333  0.0184  1.0
  S  S5  1  0.0000  0.0000  0.3480  1.0
  S  S6  1  0.0000  0.0000  0.6745  1.0
  S  S7  1  0.0000  0.0000  0.9960  1.0
  S  S8  1  0.6667  0.3333  0.1611  1.0
  S  S9  1  0.6667  0.3333  0.4882  1.0
  S  S10  1  0.6667  0.3333  0.8622  1.0
]