data_[Sc4P12S36]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.8215]
_cell_length_b [8.0256]
_cell_length_c [11.6967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sc(PS3)3]
_chemical_formula_sum '[Sc4 P12 S36]'
_cell_volume [1221.1117]
_cell_formula_units_Z [4]
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  0.2563  0.2423  0.0045  1
  P  P1  4  0.0123  0.4196  0.2808  1
  P  P2  4  0.1057  0.0944  0.1681  1
  P  P3  4  0.3914  0.4162  0.8235  1
  S  S4  4  0.0139  0.2624  0.4312  1
  S  S5  4  0.0928  0.3990  0.9325  1
  S  S6  4  0.0949  0.1020  0.7654  1
  S  S7  4  0.1257  0.3311  0.2652  1
  S  S8  4  0.2301  0.0892  0.1779  1
  S  S9  4  0.2699  0.3288  0.8012  1
  S  S10  4  0.3531  0.4829  0.6279  1
  S  S11  4  0.3784  0.0292  0.5824  1
  S  S12  4  0.4579  0.3655  0.4616  1
]