data_[Mn12Cd3S15]
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 [R-3m]
_cell_length_a [3.6692]
_cell_length_b [3.6692]
_cell_length_c [45.3233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn4CdS5]
_chemical_formula_sum '[Mn12 Cd3 S15]'
_cell_volume [528.4419]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1986  1.0
  Mn  Mn1  6  0.0000  0.0000  0.4036  1.0
  Cd  Cd2  3  0.0000  0.0000  0.0000  1.0
  S  S3  6  0.0000  0.0000  0.1029  1.0
  S  S4  6  0.0000  0.0000  0.2950  1.0
  S  S5  3  -0.0000  -0.0000  0.5000  1.0
]