data_[Sc2As2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4660]
_cell_length_b [6.7076]
_cell_length_c [7.4191]
_cell_angle_alpha [86.5779]
_cell_angle_beta [88.5934]
_cell_angle_gamma [78.6415]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScAsS4]
_chemical_formula_sum '[Sc2 As2 S8]'
_cell_volume [314.8837]
_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  0.2002  0.6903  0.0593  1.0
  As  As1  2  0.3226  0.2634  0.8271  1.0
  S  S2  2  0.0701  0.5326  0.7678  1.0
  S  S3  2  0.1206  0.0353  0.8203  1.0
  S  S4  2  0.3926  0.7735  0.3354  1.0
  S  S5  2  0.4205  0.2977  0.1040  1.0
]