data_[Zn2Cd4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Cd  1.6900  1.5500  1.0900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0592]
_cell_length_b [12.2452]
_cell_length_c [5.8038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZnCd2S3]
_chemical_formula_sum '[Zn2 Cd4 S6]'
_cell_volume [288.4811]
_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
[
  Zn  Zn0  2  0.0000  0.5000  0.2506  1.0
  Cd  Cd1  4  0.0000  0.1634  0.2495  1.0
  S  S2  4  0.0000  0.3421  0.0179  1.0
  S  S3  2  0.0000  0.0000  0.9717  1.0
]