data_[Sc12In4S24]
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 [Cmc2_1]
_cell_length_a [10.1963]
_cell_length_b [12.8506]
_cell_length_c [6.3481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc3InS6]
_chemical_formula_sum '[Sc12 In4 S24]'
_cell_volume [831.7770]
_cell_formula_units_Z [4]
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  0.1869  0.0960  0.9869  1.0
  Sc  Sc1  4  0.0000  0.4076  0.8904  1.0
  In  In2  4  0.0000  0.2053  0.5009  1.0
  S  S3  8  0.1632  0.4647  0.1865  1.0
  S  S4  8  0.1767  0.2800  0.7224  1.0
  S  S5  4  0.0000  0.0320  0.6840  1.0
  S  S6  4  0.0000  0.2192  0.1184  1.0
]