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 [Pna2_1]
_cell_length_a [7.1461]
_cell_length_b [8.2381]
_cell_length_c [6.6841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MgCdS2]
_chemical_formula_sum '[Mg4 Cd4 S8]'
_cell_volume [393.4940]
_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  0.0835  0.8746  0.0013  1.0
  Cd  Cd1  4  0.0859  0.3753  0.0011  1.0
  S  S2  4  0.0760  0.8821  0.6319  1.0
  S  S3  4  0.0886  0.3680  0.6156  1.0
]