data_[Mg8Cd2S10]
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 [P3m1]
_cell_length_a [4.0819]
_cell_length_b [4.0819]
_cell_length_c [32.8019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg4CdS5]
_chemical_formula_sum '[Mg8 Cd2 S10]'
_cell_volume [473.3091]
_cell_formula_units_Z [2]
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  1  0.3333  0.6667  0.5041  1
  Mg  Mg1  1  0.3333  0.6667  0.7006  1
  Mg  Mg2  1  0.3333  0.6667  0.8971  1
  Mg  Mg3  1  0.6667  0.3333  0.2006  1
  Mg  Mg4  1  0.6667  0.3333  0.4061  1
  Mg  Mg5  1  0.6667  0.3333  0.6025  1
  Mg  Mg6  1  0.6667  0.3333  0.7989  1
  Mg  Mg7  1  0.6667  0.3333  0.9954  1
  Cd  Cd8  1  0.3333  0.6667  0.0966  1
  Cd  Cd9  1  0.3333  0.6667  0.3018  1
  S  S10  1  0.3333  0.6667  0.0182  1
  S  S11  1  0.3333  0.6667  0.2234  1
  S  S12  1  0.3333  0.6667  0.4289  1
  S  S13  1  0.3333  0.6667  0.6254  1
  S  S14  1  0.3333  0.6667  0.8218  1
  S  S15  1  0.6667  0.3333  0.1252  1
  S  S16  1  0.6667  0.3333  0.3305  1
  S  S17  1  0.6667  0.3333  0.5272  1
  S  S18  1  0.6667  0.3333  0.7236  1
  S  S19  1  0.6667  0.3333  0.9201  1
]