data_[Sc12Si2As4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5403]
_cell_length_b [3.7835]
_cell_length_c [7.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6SiAs2S3]
_chemical_formula_sum '[Sc12 Si2 As4 S6]'
_cell_volume [462.1145]
_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  0.0014  0.0000  0.7533  1
  Sc  Sc1  4  0.1646  0.5000  0.0793  1
  Sc  Sc2  4  0.1663  0.5000  0.5840  1
  Si  Si3  2  0.0000  0.5000  0.0000  1
  As  As4  4  0.1667  0.0000  0.3333  1
  S  S5  4  0.1679  0.0000  0.8325  1
  S  S6  2  0.0000  0.5000  0.5000  1
]