data_[Sc12As4Se2S6]
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 [16.5556]
_cell_length_b [3.7855]
_cell_length_c [7.5864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6As2SeS3]
_chemical_formula_sum '[Sc12 As4 Se2 S6]'
_cell_volume [462.7191]
_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  0.0006  0.0000  0.7327  1.0
  Sc  Sc1  4  0.1656  0.5000  0.5855  1.0
  Sc  Sc2  4  0.1724  0.5000  0.0842  1.0
  As  As3  4  0.1663  0.0000  0.3320  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1648  0.0000  0.8339  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]