data_[Cd10Te2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2940]
_cell_length_b [4.2940]
_cell_length_c [35.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Cd5TeS4]
_chemical_formula_sum '[Cd10 Te2 S8]'
_cell_volume [560.2170]
_cell_formula_units_Z [2]
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  0.1029  1.0
  Cd  Cd1  1  0.0000  0.0000  0.3149  1.0
  Cd  Cd2  1  0.0000  0.0000  0.5046  1.0
  Cd  Cd3  1  0.0000  0.0000  0.6989  1.0
  Cd  Cd4  1  0.0000  0.0000  0.8906  1.0
  Cd  Cd5  1  0.3333  0.6667  0.1978  1.0
  Cd  Cd6  1  0.3333  0.6667  0.4091  1.0
  Cd  Cd7  1  0.3333  0.6667  0.6012  1.0
  Cd  Cd8  1  0.3333  0.6667  0.7954  1.0
  Cd  Cd9  1  0.3333  0.6667  0.9852  1.0
  Te  Te10  1  0.3333  0.6667  0.0671  1.0
  Te  Te11  1  0.3333  0.6667  0.2792  1.0
  S  S12  1  0.0000  0.0000  0.1756  1.0
  S  S13  1  0.0000  0.0000  0.3873  1.0
  S  S14  1  0.0000  0.0000  0.5782  1.0
  S  S15  1  0.0000  0.0000  0.7730  1.0
  S  S16  1  0.0000  0.0000  0.9641  1.0
  S  S17  1  0.3333  0.6667  0.4822  1.0
  S  S18  1  0.3333  0.6667  0.6754  1.0
  S  S19  1  0.3333  0.6667  0.8691  1.0
]