data_[Sc12Sb2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sb  2.0500  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 [16.5726]
_cell_length_b [3.7868]
_cell_length_c [7.6438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6SbP2S3]
_chemical_formula_sum '[Sc12 Sb2 P4 S6]'
_cell_volume [467.3282]
_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  0.0043  0.0000  0.2743  1.0
  Sc  Sc1  4  0.1711  0.5000  0.5785  1.0
  Sc  Sc2  4  0.1759  0.5000  0.1010  1.0
  Sb  Sb3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1675  0.0000  0.3356  1.0
  S  S5  4  0.1642  0.0000  0.8325  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]