data_[Sc12As2C4S6]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7934]
_cell_length_b [3.5608]
_cell_length_c [7.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6AsC2S3]
_chemical_formula_sum '[Sc12 As2 C4 S6]'
_cell_volume [400.3511]
_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  0.0196  0.0000  0.2656  1.0
  Sc  Sc1  4  0.1728  0.5000  0.1250  1.0
  Sc  Sc2  4  0.1783  0.5000  0.5635  1.0
  As  As3  2  0.0000  0.5000  0.0000  1.0
  C  C4  4  0.1705  0.0000  0.3399  1.0
  S  S5  4  0.1628  0.0000  0.8324  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]