data_[Mg8Sc16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.1121]
_cell_length_b [7.2041]
_cell_length_c [12.4020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mg(ScS2)2]
_chemical_formula_sum '[Mg8 Sc16 S32]'
_cell_volume [1082.1637]
_cell_formula_units_Z [8]
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  0.1088  0.3792  0.6871  1
  Mg  Mg1  4  0.1255  0.8778  0.3233  1
  Sc  Sc2  4  0.1081  0.8808  0.6871  1
  Sc  Sc3  4  0.1284  0.3800  0.3266  1
  Sc  Sc4  4  0.1320  0.1291  0.9901  1
  Sc  Sc5  4  0.1329  0.6285  0.9887  1
  S  S6  4  0.0164  0.8718  0.8753  1
  S  S7  4  0.0180  0.3788  0.8738  1
  S  S8  4  0.0371  0.8769  0.1324  1
  S  S9  4  0.0380  0.3699  0.1325  1
  S  S10  4  0.2164  0.8797  0.5104  1
  S  S11  4  0.2169  0.3788  0.5125  1
  S  S12  4  0.2302  0.1284  0.7793  1
  S  S13  4  0.2318  0.6301  0.7778  1
]