data_[Sc12Se2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4461]
_cell_length_b [11.1708]
_cell_length_c [6.4506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6SeS5]
_chemical_formula_sum '[Sc12 Se2 S10]'
_cell_volume [437.8219]
_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
[
  Sc  Sc0  8  0.2397  0.3273  0.7333  1
  Sc  Sc1  4  0.2440  0.5000  0.2638  1
  Se  Se2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.1622  0.5000  1
  S  S4  4  0.0000  0.3329  0.0000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]