data_[Sc12P2C4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  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 [6.1641]
_cell_length_b [10.6614]
_cell_length_c [6.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6PC2S3]
_chemical_formula_sum '[Sc12 P2 C4 S6]'
_cell_volume [392.1933]
_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  0.2480  0.3206  0.7828  1.0
  Sc  Sc1  4  0.2133  0.5000  0.2149  1.0
  P  P2  2  0.0000  0.0000  0.0000  1.0
  C  C3  4  0.0000  0.3329  0.0000  1.0
  S  S4  4  0.0000  0.1610  0.5000  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]