data_[Y2Sc6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6332]
_cell_length_b [3.7678]
_cell_length_c [10.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y(ScS2)3]
_chemical_formula_sum '[Y2 Sc6 S12]'
_cell_volume [409.1243]
_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
[
  Y  Y0  2  0.0486  0.7500  0.6974  1.0
  Sc  Sc1  2  0.1604  0.7500  0.0874  1.0
  Sc  Sc2  2  0.3187  0.2500  0.5003  1.0
  Sc  Sc3  2  0.4408  0.7500  0.8349  1.0
  S  S4  2  0.0810  0.2500  0.9085  1.0
  S  S5  2  0.1184  0.7500  0.4655  1.0
  S  S6  2  0.2003  0.2500  0.2495  1.0
  S  S7  2  0.2661  0.2500  0.7296  1.0
  S  S8  2  0.3929  0.7500  0.0590  1.0
  S  S9  2  0.4758  0.7500  0.6131  1.0
]