data_[Ba3Mg3Sc12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [R3m]
_cell_length_a [7.8437]
_cell_length_b [7.8437]
_cell_length_c [19.4652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaMg(ScS2)4]
_chemical_formula_sum '[Ba3 Mg3 Sc12 S24]'
_cell_volume [1037.1307]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.3757  1
  Mg  Mg1  3  0.0000  0.0000  0.0013  1
  Sc  Sc2  9  0.1710  0.3421  0.8320  1
  Sc  Sc3  3  0.0000  0.0000  0.6234  1
  S  S4  9  0.0571  0.5285  0.7590  1
  S  S5  9  0.1745  0.3491  0.5804  1
  S  S6  3  0.0000  0.0000  0.2297  1
  S  S7  3  0.0000  0.0000  0.7555  1
]