data_[Sc2In6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.7139]
_cell_length_b [3.8325]
_cell_length_c [11.2041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc(InS2)3]
_chemical_formula_sum '[Sc2 In6 S12]'
_cell_volume [429.2239]
_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  2  0.3099  0.2500  0.9562  1.0
  In  In1  2  0.0901  0.7500  0.1653  1.0
  In  In2  2  0.1657  0.2500  0.5703  1.0
  In  In3  2  0.4840  0.7500  0.7028  1.0
  S  S4  2  0.0654  0.7500  0.3980  1.0
  S  S5  2  0.0975  0.7500  0.9292  1.0
  S  S6  2  0.2612  0.2500  0.1915  1.0
  S  S7  2  0.2690  0.7500  0.7573  1.0
  S  S8  2  0.3938  0.2500  0.5458  1.0
  S  S9  2  0.4608  0.7500  0.0914  1.0
]