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 [Cmcm]
_cell_length_a [3.8356]
_cell_length_b [19.3468]
_cell_length_c [4.8260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgCdS2]
_chemical_formula_sum '[Mg4 Cd4 S8]'
_cell_volume [358.1185]
_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  4  0.0000  0.0652  0.7500  1
  Cd  Cd1  4  0.0000  0.3228  0.7500  1
  S  S2  4  0.0000  0.0649  0.2500  1
  S  S3  4  0.0000  0.1909  0.7500  1
]