data_[Sc12As2S10]
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 [C2/m]
_cell_length_a [6.4397]
_cell_length_b [11.1662]
_cell_length_c [6.4582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6AsS5]
_chemical_formula_sum '[Sc12 As2 S10]'
_cell_volume [438.0917]
_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  0.2463  0.3322  0.7447  1
  Sc  Sc1  4  0.2483  0.5000  0.2548  1
  As  As2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.1657  0.5000  1
  S  S4  4  0.0000  0.3331  0.0000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]