data_[Sc12As2Se4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
  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 [6.5532]
_cell_length_b [11.3606]
_cell_length_c [6.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6AsSe2S3]
_chemical_formula_sum '[Sc12 As2 Se4 S6]'
_cell_volume [463.6055]
_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  0.2483  0.3383  0.7293  1.0
  Sc  Sc1  4  0.2325  0.0000  0.7293  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0000  0.3336  0.0000  1.0
  S  S4  4  0.0000  0.1699  0.5000  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]