data_[Sc12Sn2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6301]
_cell_length_b [3.7392]
_cell_length_c [7.7268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6SnP2S3]
_chemical_formula_sum '[Sc12 Sn2 P4 S6]'
_cell_volume [467.4444]
_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  0.0026  0.0000  0.2747  1.0
  Sc  Sc1  4  0.1715  0.5000  0.5777  1.0
  Sc  Sc2  4  0.1752  0.5000  0.0984  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1672  0.0000  0.3351  1.0
  S  S5  4  0.1654  0.0000  0.8312  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]