data_[Cd4Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5122]
_cell_length_b [7.1770]
_cell_length_c [11.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdGeS3]
_chemical_formula_sum '[Cd4 Ge4 S12]'
_cell_volume [512.2706]
_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  0.2265  0.6092  0.2783  1.0
  Ge  Ge1  4  0.3714  0.1026  0.3764  1.0
  S  S2  4  0.1037  0.1948  0.8652  1.0
  S  S3  4  0.2873  0.6544  0.9706  1.0
  S  S4  4  0.3838  0.0326  0.2003  1.0
]