data_[Mg4Cd4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.6412]
_cell_length_b [4.1148]
_cell_length_c [7.1064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgCdS2]
_chemical_formula_sum '[Mg4 Cd4 S8]'
_cell_volume [392.7109]
_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
[
  Mg  Mg0  2  0.0853  0.0000  0.1984  1.0
  Mg  Mg1  2  0.3387  0.0000  0.9525  1.0
  Cd  Cd2  2  0.0886  0.5000  0.7030  1.0
  Cd  Cd3  2  0.3351  0.5000  0.4430  1.0
  S  S4  2  0.1437  0.5000  0.3758  1.0
  S  S5  2  0.1553  0.0000  0.9007  1.0
  S  S6  2  0.3974  0.0000  0.6440  1.0
  S  S7  2  0.4017  0.5000  0.1264  1.0
]