data_[Sc12P4S6O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9714]
_cell_length_b [3.6315]
_cell_length_c [7.3203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6P2S3O]
_chemical_formula_sum '[Sc12 P4 S6 O2]'
_cell_volume [411.8958]
_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  0.0013  0.0000  0.2245  1.0
  Sc  Sc1  4  0.1464  0.5000  0.0765  1.0
  Sc  Sc2  4  0.1663  0.5000  0.5775  1.0
  P  P3  4  0.1654  0.0000  0.3287  1.0
  S  S4  4  0.1677  0.0000  0.8371  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  O  O6  2  0.0000  0.5000  0.0000  1.0
]