data_[Sc12Sb2Se6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sb  2.0500  1.4500  0.8300
  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 [16.8772]
_cell_length_b [3.8557]
_cell_length_c [7.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6SbSe3S2]
_chemical_formula_sum '[Sc12 Sb2 Se6 S4]'
_cell_volume [491.7118]
_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  4  0.0117  0.0000  0.2690  1
  Sc  Sc1  4  0.1739  0.5000  0.5706  1
  Sc  Sc2  4  0.1742  0.5000  0.1159  1
  Sb  Sb3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.1624  0.0000  0.8341  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1693  0.0000  0.3401  1
]