data_[Dy2Sc6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Dy  1.2200  1.7500  1.1310
  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 [10.6366]
_cell_length_b [3.7662]
_cell_length_c [10.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Dy(ScS2)3]
_chemical_formula_sum '[Dy2 Sc6 S12]'
_cell_volume [408.8321]
_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
[
  Dy  Dy0  2  0.0486  0.7500  0.6973  1.0
  Sc  Sc1  2  0.1601  0.7500  0.0874  1.0
  Sc  Sc2  2  0.3182  0.2500  0.5004  1.0
  Sc  Sc3  2  0.4405  0.7500  0.8347  1.0
  S  S4  2  0.0809  0.2500  0.9082  1.0
  S  S5  2  0.1178  0.7500  0.4653  1.0
  S  S6  2  0.1999  0.2500  0.2495  1.0
  S  S7  2  0.2657  0.2500  0.7295  1.0
  S  S8  2  0.3930  0.7500  0.0592  1.0
  S  S9  2  0.4753  0.7500  0.6130  1.0
]