data_[Mn4Cd16S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cd  1.6900  1.5500  1.0900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.4316]
_cell_length_b [4.1530]
_cell_length_c [9.8421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnCd4S5]
_chemical_formula_sum '[Mn4 Cd16 S20]'
_cell_volume [1005.5556]
_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
[
  Mn  Mn0  2  0.1700  0.5000  0.6761  1
  Mn  Mn1  2  0.3696  0.5000  0.2779  1
  Cd  Cd2  2  0.0379  0.0000  0.4479  1
  Cd  Cd3  2  0.0721  0.0000  0.8751  1
  Cd  Cd4  2  0.1373  0.5000  0.2475  1
  Cd  Cd5  2  0.2389  0.0000  0.0443  1
  Cd  Cd6  2  0.2702  0.0000  0.4747  1
  Cd  Cd7  2  0.3353  0.5000  0.8450  1
  Cd  Cd8  2  0.4365  0.0000  0.6389  1
  Cd  Cd9  2  0.4680  0.0000  0.0766  1
  S  S10  2  0.0120  0.5000  0.8680  1
  S  S11  2  0.0448  0.5000  0.3028  1
  S  S12  2  0.1178  0.0000  0.6695  1
  S  S13  2  0.1470  0.0000  0.1054  1
  S  S14  2  0.2112  0.5000  0.4798  1
  S  S15  2  0.2410  0.5000  0.8926  1
  S  S16  2  0.3170  0.0000  0.2703  1
  S  S17  2  0.3457  0.0000  0.7039  1
  S  S18  2  0.4087  0.5000  0.0787  1
  S  S19  2  0.4423  0.5000  0.4909  1
]